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 Holy Basil, Tulsi CIM-Kanchan Ocimum sanctum CIM-Kanchan essential oil
3 Menthol mint, Corn mint, Japanese mint Gomti Mentha arvensis Gomti essential oil
4 Menthol mint, Corn mint, Japanese mint MAS-1 Mentha arvensis MAS-1 essential oil
5 Menthol mint, Corn mint, Japanese mint Damroo Mentha arvensis Damroo essential oil
6 Menthol mint, Corn mint, Japanese mint Himalaya Mentha arvensis Himalaya essential oil
7 Menthol mint, Corn mint, Japanese mint Kosi Mentha arvensis Kosi essential oil
8 Menthol mint, Corn mint, Japanese mint Kalka Mentha arvensis Kalka essential oil
9 Menthol mint, Corn mint, Japanese mint Saksham Mentha arvensis Saksham essential oil
10 Menthol mint, Corn mint, Japanese mint Sambhav Mentha arvensis Sambhav essential oil
11 Menthol mint, Corn mint, Japanese mint Kushal Mentha arvensis Kushal essential oil
12 Peppermint CIM-Madhuras Mentha piperita CIm-Madhuras essential oil
13 Peppermint Pranjal Mentha piperita Pranjal essential oil
14 Peppermint CIMAP-Patra Mentha piperita CIMAP-Patra essential oil
15 Peppermint Tushar Mentha piperita Tushar essential oil
16 Sweet flag, Vach, Bhoja CIM-Balya Acorus calamus CIM-Balya essential oil
17 Peppermint CIM-Indus Mentha piperita CIM-Indus essential oil
18 Clarysage CIM-Chandni Salvia sclarea CIM-Chandni essential oil
19 French basil, Indian basil, Sweet basil CIM-Saumya Ocimum basilicum CIM-Saumya essential oil
20 Spearmint Arka Mentha spicata Arka essential oil
21 Spearmint MSS-5 Mentha spicata MSS-5 essential oil
22 Spearmint Neera Mentha spicata Neera essential oil
23 Spearmint Neerkalka Mentha spicata Neerkalka essential oil
24 Geranium Pelargonium roseum essential oil
25 Rosemary CIM-Hariyali Rosmarinus officinali CIM-Hariyali essential oil
26 Lavendula angustifolia Sher-e-Kashmir Lavandula angustifolia sher-e-Kashmir essential oil
27 Java Cittronella CIM-Jeeva Cymbopogon winterianus CIM-Jeeva essential oil
28 Java Cittronella CIMAP-Bio-13 Cymbopogon winterianus CIMAP-Bio-13 essential oil
29 Dusky Geranium phaeum essential oil
30 Lemon grass Cymbopogan citratus essential oil
31 Cymbopogon Cymbopogon nardus essential oil
32 Curry tree Murraya koenigii essential oil
33 Holy basil Ocimum tenuiflorum essential oil
34 Starflower Borago officinalis essential oil
35 Pot marigold, ruddles, common marigold, garden marigold, English marigold, or Scottish marigold Calendula officinalis essential oil
36 American wild mint Mentha essential canadensis essential oil
37 Lemon beebalm, Lemon mint Monarda citriodora essential oil
38 Oliveria Oliveria decumbens essential oil
39 Garden Mint, Pudina Ganga Mentha Viridis essential oil
40 Menthol mint, Corn mint, Japanese mint CIM-Kranti Mentha arvensis CIM-Kranti essential oil
41 Menthol mint, Corn mint, Japanese mint CIM-Saryu Mentha arvensis CIM-Saryu essential oil
42 Sweet wormwood, Quinghao CIM-Arogya Artemisia annua CIM-Arogya essential oil
43 Sweet wormwood, Quinghao Jeevanraksha Artemisia annua Jeevanraksha essential oil
44 Bay Pimenta Racemosa essential oil
45 Java Cittronella Mandakni Cymbopogon winterianus Mandakni essential oil
46 Java Cittronella Manjari Cymbopogon winterianus Manjari essential oil
47 Lemongrass GRL-1 Cymbopogon flexuosus GRL-1 essential oil
48 Lemongrass Krishna Cymbopogon flexuosus krishna essential oil
49 Lemongrass Praman Cymbopogon flexuosus praman essential oil
50 Java Cittronella Medini Cymbopogon winterianus Medni essential oil
51 Water dropwort Oenanthe crocata essential oil
52 Water dropwort Oenanthe crocata essential oil
53 Tegetes Vanphool Tagetes minuta Vanphool essential oil
54 Kuth Saussurea lappa essential oil
55 American pepper Schinus molle essential oil
56 Oregano Origanum vulgare essential oil
57 Blackcurrant Ribes nigrum essential oil
58 Southern magnolia Magnolia grandiflora essential oil
59 Clove basil, African basil Ocimum gratissimum essential oil
60 Broadleaved lavender, spike lavender or Portuguese lavender Lavandula latifolia essential oil
61 Bay laurel, Sweet bay, Bay tree Laurus nobilis essential oil
62 Balinese Cananga odorata essential oil
63 Hyssopus Hyssopus officinalis essential oil
64 Frangipani Plumeria obtusa essential oil
65 Frangipani Plumeria obtusa essential oil
66 Bulgarian fir Abies borisii-regis essential oil
67 Abies cephalonica Abies cephalonica essential oil
68 Shampoo ginger. Bitter ginger Zingiber zerumbet essential oil
69 sweet yarrow Achillea ageratum essential oil
70 Aframomum stipulatum Aframomum stipulatum
71 Goatweed Ageratum conyzoides essential oil
72 Golden trumpet Allamanda cathartica essential oil
73 Lemon verbena Aloysia citrodora essential oil
74 Shell ginger Alpinia zerumbet essential oil
75 Amyris elimifera Amyris elimifera essential oil
76 Cashew tree Anacardium occidentale essential oil
77 Cashew tree Anacardium occidentale essential oil
78 Anaphalis contorta Anaphalis contorta essential oil
79 Anethum graveolens Anethum graveolens essential oil
80 Sitafal Annona cherimola essential oil
81 Sitafal Annona cherimola essential oil
82 Sitafal Annona cherimola essential oil
83 Custard apple Annona reticulata essential oil
84 Bauhinia ungulata Bauhinia ungulata essential oil
85 Bauhinia ungulata Bauhinia ungulata essential oil
86 Bauhinia ungulata Bauhinia ungulata essential oil
87 Jamun Syzygium cordatum essential oil
88 Bluebeard Caryopteris odorata essential oil
89 Amarbela Cassytha filiformis essential oil
90 Star Thistle Honey Centaurea calcitrapa essential oil
91 Star Thistle Honey Centaurea calcitrapa essential oil
92 Bramhi Centella asiatica essential oil
93 Bramhi Centella asiatica essential oil
94 Centratherum punctatum Centratherum punctatum essential oil
95 Centratherum punctatum Centratherum punctatum essential oil
96 Chaerophyllum villosum Chaerophyllum villosum essential oil
97 Chaerophyllum villosum Chaerophyllum villosum essential oil
98 Chikras Chukrasia tabularis essential oil
99 Wild basil Clinopodium vulgare essential oil
100 Coriandrum Sativum Coriandrum sativum essential oil
101 Coriandrum Sativum Coriandrum sativum essential oil
102 Fireweed Crassocephalum crepidioides essential oil
103 Fireweed Crassocephalum crepidioides essential oil
104 Courbaril Hymenaea courbaril essential oil
105 Wild carrot Daucus carota ssp. carota essential oil
106 Elsholtzia blanda Elsholtzia blanda essential oil
107 Vietnamese Balm Elsholtzia ciliata essential oil
108 Satureja hortensis Satureja hortensis essential oil
109 White horehound Marrubium vulgare essential oil
110 Hibiscus surattensis Hibiscus surattensis essential oil
111 Pitanga Eugenia uniflora essential oil

Compound Image


2D Structure

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