1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3alpha,3aalpha,6alpha,7beta,8aalpha)]-

Details

• Internal ID: 0a547142-7566-4dd0-bba8-aedf41917d97
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
• SMILES (Canonical): CC(C)C1CCC2(C13CCC(O3)(C(C2)O)C)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@]2(C13CC[C@](O3)([C@H](C2)O)C)C
• InChI: InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15?/m1/s1
• InChI Key: VLIUMVVQGMLOJG-NLXYCFSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90

Synonyms

• cis-5.beta.,8.beta.-Epoxydaucan-9.alpha.-ol
• VLIUMVVQGMLOJG-NLXYCFSDSA-N

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.51%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.67%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.79%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.61%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.05%	97.14%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.98%	99.18%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.96%	93.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.50%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.04%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%

Plants that contains it

• Daucus carota

Cross-Links

• PubChem: 6432757
• NPASS: NPC117388