(3aS,4S,7S,8aR)-1,4-dimethyl-7-propan-2-yl-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-ol

Details

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Internal ID 7379332a-e80e-4ed4-a163-bded26db08fe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
IUPAC Name (3aS,4S,7S,8aR)-1,4-dimethyl-7-propan-2-yl-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-ol
SMILES (Canonical) CC1=CCC2C1CC(CCC2(C)O)C(C)C
SMILES (Isomeric) CC1=CC[C@H]2[C@H]1C[C@H](CC[C@]2(C)O)C(C)C
InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13-,14-,15-/m0/s1
InChI Key QVIBTAJDNXPTIG-AJNGGQMLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3aS,4S,7S,8aR)-1,4-dimethyl-7-propan-2-yl-3a,5,6,7,8,8a-hexahydro-3H-azulen-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.7274 72.74%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5932 59.32%
OATP2B1 inhibitior - 0.8452 84.52%
OATP1B1 inhibitior + 0.9183 91.83%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8646 86.46%
P-glycoprotein inhibitior - 0.9343 93.43%
P-glycoprotein substrate - 0.8137 81.37%
CYP3A4 substrate + 0.5611 56.11%
CYP2C9 substrate - 0.5471 54.71%
CYP2D6 substrate - 0.7267 72.67%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.6630 66.30%
CYP2C19 inhibition - 0.7143 71.43%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.6462 64.62%
CYP2C8 inhibition - 0.7840 78.40%
CYP inhibitory promiscuity - 0.8787 87.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5713 57.13%
Eye corrosion - 0.9645 96.45%
Eye irritation - 0.7532 75.32%
Skin irritation + 0.7351 73.51%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5379 53.79%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5194 51.94%
skin sensitisation + 0.6370 63.70%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7535 75.35%
Acute Oral Toxicity (c) III 0.7693 76.93%
Estrogen receptor binding - 0.7549 75.49%
Androgen receptor binding - 0.6111 61.11%
Thyroid receptor binding - 0.6435 64.35%
Glucocorticoid receptor binding - 0.6711 67.11%
Aromatase binding - 0.8753 87.53%
PPAR gamma - 0.8605 86.05%
Honey bee toxicity - 0.8838 88.38%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9274 92.74%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.40% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.26% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.98% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.56% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.82% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.98% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.84% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.60% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 83.76% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.02% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.49% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ferula karatavica

Cross-Links

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PubChem 163083802
LOTUS LTS0226273
wikiData Q105228672