Caryophyllenol I

Details

• Internal ID: 10afbe3a-76f8-466a-9477-9c91f53313cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,3Z,5S,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol
• SMILES (Canonical): CC1=CCC2C(CC2(C)C)C(=C)CCC1O
• SMILES (Isomeric): C/C/1=C/C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1O
• InChI: InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1
• InChI Key: DWUYGFWOANEJRE-GEMYPJNZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.10

Synonyms

• Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-
• RefChem:568317
• DTXCID501027648
• 73088-51-4
• CHEMBL4065660
• SCHEMBL30808554
• Caryophylla-3,8(13)-dien-5.alpha.-ol

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.48%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.56%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.42%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.05%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.12%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	81.33%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	80.33%	90.17%

Plants that contains it

• Cyperus rotundus
• Sindora sumatrana

Cross-Links

• PubChem: 12312991
• NPASS: NPC117253
• LOTUS: LTS0065647
• wikiData: Q82867971