AromaDb: A Database of Plant's Aroma Molecules

Spathulenol Details

: IUPAC Name
(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID92231
Molecular Weight (mg/mol)220.35
Molecular FormulaC15H24O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Canonical SMILESC=C1CCC3C(C2C1CCC2(C)O)C3(C)C
PUBCHEM IUPAC INCHIKEYFRMCCTDTYSRUBE-BGPZULBFSA-N
Solubility Level3
Vapour Pressure-3.504

Absorption and Metabolism information

XLOGP3 AA3.1
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.006
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 LD500.752162 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Spathulenol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Peppermint CIMAP-Patra Mentha piperita CIMAP-Patra essential oil
2 Sweet flag, Vach, Bhoja CIM-Balya Acorus calamus CIM-Balya essential oil
3 Clarysage CIM-Chandni Salvia sclarea CIM-Chandni essential oil
4 Dusky Geranium phaeum essential oil
5 Cymbopogon Cymbopogon nardus essential oil
6 Sweet wormwood, Quinghao CIM-Arogya Artemisia annua CIM-Arogya essential oil
7 Vetiver, Khus Dharni Vetiver zizanoides Dharni essential oil
8 White turmeric Curcuma zedoaria essential oil
9 Agarwood plant Aquilaria sinensis essential oil
10 Kuth Saussurea lappa essential oil
11 American pepper Schinus molle essential oil
12 Sweet violet Viola odorata essential oil
13 Gum rockrose Cistus ladanifer essential oil
14 Gum rockrose Cistus ladanifer ESSENTIAL OIL
15 Ginger Zingiber officinale essential oil
16 Goatweed Ageratum conyzoides essential oil
17 Lemon verbena Aloysia citrodora essential oil
18 Bauhinia ungulata Bauhinia ungulata essential oil
19 Bauhinia ungulata Bauhinia ungulata essential oil
20 Bauhinia ungulata Bauhinia ungulata essential oil
21 Jamun Syzygium cordatum essential oil
22 Amarbela Cassytha filiformis essential oil
23 Centratherum punctatum Centratherum punctatum essential oil
24 Centratherum punctatum Centratherum punctatum essential oil
25 Courbaril Hymenaea courbaril essential oil
26 Wild carrot Daucus carota ssp. carota essential oil
27 Pitanga Eugenia uniflora essential oil
28 Matricaria chamomilla Matricaria chamomilla essential oil

Compound Image


2D Structure

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(External database - ChemAxon)