AromaDb: A Database of Plant's Aroma Molecules

Beta-Caryophyllene Details

: IUPAC Name
(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
:Chemical Class
Sesquiterpene
:CAS Registry Number
87-44-5
:Description

:Fragrance Type
spice

Physical and Chemical properties

PUBCHEM ID5281515
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Canonical SMILESC=C1CC/C=C(C)CCC2C1CC2(C)C
PUBCHEM IUPAC INCHIKEYNPNUFJAVOOONJE-GFUGXAQUSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA4.4
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.753
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.76017 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesMAPK14, TNF

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 87-44-5
2 87-44-5
3 87-44-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 87-44-5 Beta-Caryophyllene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Holy Basil, Tulsi CIM-Angana Ocimum sanctum CIM-Angana essential oil
2 Menthol mint, Corn mint, Japanese mint MAS-1 Mentha arvensis MAS-1 essential oil
3 Menthol mint, Corn mint, Japanese mint Gomti Mentha arvensis Gomti essential oil
4 Menthol mint, Corn mint, Japanese mint Himalaya Mentha arvensis Himalaya essential oil
5 Menthol mint, Corn mint, Japanese mint Kosi Mentha arvensis Kosi essential oil
6 Menthol mint, Corn mint, Japanese mint Damroo Mentha arvensis Damroo essential oil
7 Menthol mint, Corn mint, Japanese mint Kalka Mentha arvensis Kalka essential oil
8 Menthol mint, Corn mint, Japanese mint Sambhav Mentha arvensis Sambhav essential oil
9 Menthol mint, Corn mint, Japanese mint Kushal Mentha arvensis Kushal essential oil
10 Menthol mint, Corn mint, Japanese mint Saksham Mentha arvensis Saksham essential oil
11 Peppermint Pranjal Mentha piperita Pranjal essential oil
12 Peppermint CIM-Madhuras Mentha piperita CIm-Madhuras essential oil
13 Peppermint CIMAP-Patra Mentha piperita CIMAP-Patra essential oil
14 Peppermint Tushar Mentha piperita Tushar essential oil
15 Sweet flag, Vach, Bhoja CIM-Balya Acorus calamus CIM-Balya essential oil
16 Peppermint CIM-Indus Mentha piperita CIM-Indus essential oil
17 Clarysage CIM-Chandni Salvia sclarea CIM-Chandni essential oil
18 French basil, Indian basil, Sweet basil CIM-Saumya Ocimum basilicum CIM-Saumya essential oil
19 Spearmint Arka Mentha spicata Arka essential oil
20 Spearmint MSS-5 Mentha spicata MSS-5 essential oil
21 Spearmint Neera Mentha spicata Neera essential oil
22 Spearmint Neerkalka Mentha spicata Neerkalka essential oil
23 Geranium Pelargonium roseum essential oil
24 Rosemary CIM-Hariyali Rosmarinus officinali CIM-Hariyali essential oil
25 Lavendula angustifolia Sher-e-Kashmir Lavandula angustifolia sher-e-Kashmir essential oil
26 Java Cittronella CIM-Jeeva Cymbopogon winterianus CIM-Jeeva essential oil
27 Java Cittronella CIMAP-Bio-13 Cymbopogon winterianus CIMAP-Bio-13 essential oil
28 Dusky Geranium phaeum essential oil
29 Lemon grass Cymbopogan citratus essential oil
30 Cymbopogon Cymbopogon nardus essential oil
31 Curry tree Murraya koenigii essential oil
32 Holy basil Ocimum tenuiflorum essential oil
33 Starflower Borago officinalis essential oil
34 Pot marigold, ruddles, common marigold, garden marigold, English marigold, or Scottish marigold Calendula officinalis essential oil
35 American wild mint Mentha essential canadensis essential oil
36 Lemon beebalm, Lemon mint Monarda citriodora essential oil
37 Oliveria Oliveria decumbens essential oil
38 Garden Mint, Pudina Ganga Mentha Viridis essential oil
39 Menthol mint, Corn mint, Japanese mint CIM-Kranti Mentha arvensis CIM-Kranti essential oil
40 Menthol mint, Corn mint, Japanese mint CIM-Saryu Mentha arvensis CIM-Saryu essential oil
41 Sweet wormwood, Quinghao CIM-Arogya Artemisia annua CIM-Arogya essential oil
42 Sweet wormwood, Quinghao Jeevanraksha Artemisia annua Jeevanraksha essential oil
43 Bay Pimenta Racemosa essential oil
44 Java Cittronella Mandakni Cymbopogon winterianus Mandakni essential oil
45 Java Cittronella Manjari Cymbopogon winterianus Manjari essential oil
46 Lemongrass GRL-1 Cymbopogon flexuosus GRL-1 essential oil
47 Lemongrass Krishna Cymbopogon flexuosus krishna essential oil
48 Lemongrass Praman Cymbopogon flexuosus praman essential oil
49 Java Cittronella Medini Cymbopogon winterianus Medni essential oil
50 Water dropwort Oenanthe crocata essential oil
51 Water dropwort Oenanthe crocata essential oil
52 Tegetes Vanphool Tagetes minuta Vanphool essential oil
53 Kuth Saussurea lappa essential oil
54 American pepper Schinus molle essential oil
55 Oregano Origanum vulgare essential oil
56 Blackcurrant Ribes nigrum essential oil
57 Southern magnolia Magnolia grandiflora essential oil
58 Clove basil, African basil Ocimum gratissimum essential oil
59 Broadleaved lavender, spike lavender or Portuguese lavender Lavandula latifolia essential oil
60 Bay laurel, Sweet bay, Bay tree Laurus nobilis essential oil
61 {{7*7}} Cananga odorata essential oil
62 Hyssopus Hyssopus officinalis essential oil
63 Frangipani Plumeria obtusa essential oil
64 Frangipani Plumeria obtusa essential oil
65 Bulgarian fir Abies borisii-regis essential oil
66 Abies cephalonica Abies cephalonica essential oil
67 Shampoo ginger. Bitter ginger Zingiber zerumbet essential oil
68 sweet yarrow Achillea ageratum essential oil
69 Aframomum stipulatum Aframomum stipulatum
70 Goatweed Ageratum conyzoides essential oil
71 Golden trumpet Allamanda cathartica essential oil
72 Lemon verbena Aloysia citrodora essential oil
73 Shell ginger Alpinia zerumbet essential oil
74 Amyris elimifera Amyris elimifera essential oil
75 Cashew tree Anacardium occidentale essential oil
76 Cashew tree Anacardium occidentale essential oil
77 Anaphalis contorta Anaphalis contorta essential oil
78 Dill Anethum graveolens essential oil
79 Sitafal Annona cherimola essential oil
80 Sitafal Annona cherimola essential oil
81 Sitafal Annona cherimola essential oil
82 Custard apple Annona reticulata essential oil
83 Bauhinia ungulata Bauhinia ungulata essential oil
84 Bauhinia ungulata Bauhinia ungulata essential oil
85 Bauhinia ungulata Bauhinia ungulata essential oil
86 Jamun Syzygium cordatum essential oil
87 Bluebeard Caryopteris odorata essential oil
88 Amarbela Cassytha filiformis essential oil
89 Star Thistle Honey Centaurea calcitrapa essential oil
90 Star Thistle Honey Centaurea calcitrapa essential oil
91 Bramhi Centella asiatica essential oil
92 Bramhi Centella asiatica essential oil
93 Centratherum punctatum Centratherum punctatum essential oil
94 Centratherum punctatum Centratherum punctatum essential oil
95 Chaerophyllum villosum Chaerophyllum villosum essential oil
96 Chaerophyllum villosum Chaerophyllum villosum essential oil
97 Chikras Chukrasia tabularis essential oil
98 Wild basil Clinopodium vulgare essential oil
99 Coriandrum Sativum Coriandrum sativum essential oil
100 Coriandrum Sativum Coriandrum sativum essential oil
101 Fireweed Crassocephalum crepidioides essential oil
102 Fireweed Crassocephalum crepidioides essential oil
103 Courbaril Hymenaea courbaril essential oil
104 Wild carrot Daucus carota ssp. carota essential oil
105 Elsholtzia blanda Elsholtzia blanda essential oil
106 Vietnamese Balm Elsholtzia ciliata essential oil
107 Satureja hortensis Satureja hortensis essential oil
108 White horehound Marrubium vulgare essential oil
109 Hibiscus surattensis Hibiscus surattensis essential oil
110 Pitanga Eugenia uniflora essential oil
Print Back

Compound Image

2D Structure

Download



Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)
Disclaimer | © Copyright 2020
CSIR-CIMAP