(3R,3aR,4R,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-4-ol

Details

• Internal ID: fd087a54-a84d-439f-91da-0770f4bcc53a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (3R,3aR,4R,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-4-ol
• SMILES (Canonical): CC1CCC2C1C(C(CCC2=C)C(C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)C(C)C)O
• InChI: InChI=1S/C15H26O/c1-9(2)12-7-5-10(3)13-8-6-11(4)14(13)15(12)16/h9,11-16H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m1/s1
• InChI Key: QVZYHISQRYCOFW-GZBLMMOJSA-N
• Popularity: 0 references 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: 4.00

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
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.44%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.47%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.11%	91.11%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.38%	98.46%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.58%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.48%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.15%	90.71%

Plants that contains it

• Chimonanthus praecox
• Cleome droserifolia

Cross-Links

• PubChem: 163037008
• LOTUS: LTS0067014
• wikiData: Q105034179