AromaDb: A Database of Plant's Aroma Molecules

Beta-Elemene Details

: IUPAC Name
(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
:Chemical Class
Sesquiterpene
:CAS Registry Number
515-13-9
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6918391
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
IUPAC Name(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
Canonical SMILESC=CC1(C)CCC(C(=C)C)CC1C(=C)C
PUBCHEM IUPAC INCHIKEYOPFTUNCRGUEPRZ-QLFBSQMISA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA6.1
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.788
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD505.55382 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesCASP3 , HIF1A , EIF4G1 , EIF4E , CDC25C , ERCC1 , ROCK2 , ROCK1 , MAPK8 , BCL2 , BIRC5 , AGT , XIAP , TP53 , VEGFC , CDK1 , MTOR , FLT4 , CDH1 , RHOA , ANXA5 , PTGS2

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
1 515-13-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 515-13-9 Beta-Elemene

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 CIMAP-Patra Mentha piperita CIMAP-Patra essential oil
14 Bergot mint Kiran Mentha citrata Kiran essential oil
15 Peppermint CIM-Indus Mentha piperita CIM-Indus essential oil
16 French basil, Indian basil, Sweet basil CIM-Saumya Ocimum basilicum CIM-Saumya essential oil
17 French basil, Indian basil, Sweet basil Vikarsudha Ocimum basilicum vikarsudha essential oil
18 Dusky Geranium phaeum essential oil
19 Lemon grass Cymbopogan citratus essential oil
20 Hook Cymbopogon microstachys essential oil
21 Cymbopogon Cymbopogon nardus essential oil
22 Curry tree Murraya koenigii essential oil
23 Holy basil Ocimum tenuiflorum essential oil
24 American wild mint Mentha essential canadensis essential oil
25 Oliveria Oliveria decumbens essential oil
26 Menthol mint, Corn mint, Japanese mint CIM-Kranti Mentha arvensis CIM-Kranti essential oil
27 Menthol mint, Corn mint, Japanese mint CIM-Saryu Mentha arvensis CIM-Saryu essential oil
28 Sweet wormwood, Quinghao CIM-Arogya Artemisia annua CIM-Arogya essential oil
29 Java Cittronella Manjusha Cymbopogon winterianus Manjusha essential oil
30 Lemongrass Pragati Cymbopogon flexuosus Pragati essential oil
31 Water dropwort Oenanthe crocata essential oil
32 Water dropwort Oenanthe crocata essential oil
33 White turmeric Curcuma zedoaria essential oil
34 Kuth Saussurea lappa essential oil
35 American pepper Schinus molle essential oil
36 Southern magnolia Magnolia grandiflora essential oil
37 Clove basil, African basil Ocimum gratissimum essential oil
38 Horse Mint Mentha longifolia essential oil
39 Bay laurel, Sweet bay, Bay tree Laurus nobilis essential oil
40 Mexican pepperleaf Piper auritum essential oil
41 Mexican pepperleaf Piper auritum essential oil
42 Henna Lawsonia inermis essential oil
43 Shampoo ginger. Bitter ginger Zingiber zerumbet essential oil
44 Golden trumpet Allamanda cathartica essential oil
45 Sitafal Annona cherimola essential oil
46 Sitafal Annona cherimola essential oil
47 Sitafal Annona cherimola essential oil
48 Custard apple Annona reticulata essential oil
49 Bauhinia ungulata Bauhinia ungulata essential oil
50 Bauhinia ungulata Bauhinia ungulata essential oil
51 Bauhinia ungulata Bauhinia ungulata essential oil
52 Bixa orellana Bixa orellana essential oil
53 Jamun Syzygium cordatum essential oil
54 Amarbela Cassytha filiformis essential oil
55 Bushkiller Cayratia japonica essential oil
56 Bushkiller Cayratia japonica essential oil
57 Bramhi Centella asiatica essential oil
58 Bramhi Centella asiatica essential oil
59 Centratherum punctatum Centratherum punctatum essential oil
60 Centratherum punctatum Centratherum punctatum essential oil
61 Fireweed Crassocephalum crepidioides essential oil
62 Fireweed Crassocephalum crepidioides essential oil
63 Pitanga Eugenia uniflora essential oil

Compound Image


2D Structure

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(External database - ChemAxon)