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

Compound Image


2D Structure

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