(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol

Details

• Internal ID: 617bd67c-39bd-45ec-98ab-3eaaa4df6018
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol
• SMILES (Canonical): CC1(CCC2C1CCCCC2=C)O
• SMILES (Isomeric): C[C@@]1(CC[C@@H]2[C@H]1CCCCC2=C)O
• InChI: InChI=1S/C12H20O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h10-11,13H,1,3-8H2,2H3/t10-,11+,12-/m0/s1
• InChI Key: ZBACDSGBJUIJGT-TUAOUCFPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O
• Molecular Weight: 180.29 g/mol
• Exact Mass: 180.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.29%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	86.09%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.08%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.70%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	84.59%	95.38%
CHEMBL226	P30542	Adenosine A1 receptor	83.45%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.52%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.87%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	80.40%	98.10%

Plants that contains it

• Dictamnus dasycarpus

Cross-Links

• PubChem: 163023923
• LOTUS: LTS0229531
• wikiData: Q105370416