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

Details

• Internal ID: 4d2d7b2c-904e-457c-9999-62adf08288e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,3aR,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
• SMILES (Canonical): CC1CCC2C1C=C(CCC2(C)O)C(C)C
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@H]1C=C(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/h9-11,13-14,16H,5-8H2,1-4H3/t11-,13-,14+,15-/m0/s1
• InChI Key: TUFHRGQKTXJXPF-MHEUCROKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• 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

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.14%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.68%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.55%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.50%	93.56%
CHEMBL2581	P07339	Cathepsin D	83.41%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.50%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.78%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%

Plants that contains it

• Curcuma phaeocaulis
• Guarea guidonia

Cross-Links

• PubChem: 73345873
• NPASS: NPC278550
• ChEMBL: CHEMBL2386510
• LOTUS: LTS0082040
• wikiData: Q105264718