(1R,2E,6Z,10E,14S)-7-(hydroxymethyl)-3,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

Details

• Internal ID: 38c6aa03-9a4d-4433-aa42-d8a08cd69fa4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1R,2E,6Z,10E,14S)-7-(hydroxymethyl)-3,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
• SMILES (Canonical): CC1=CCCC(=CCC(=O)C(=CC2C(C2(C)C)CC1)C)CO
• SMILES (Isomeric): C/C/1=C\CC/C(=C/CC(=O)/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C)/CO
• InChI: InChI=1S/C20H30O2/c1-14-6-5-7-16(13-21)9-11-19(22)15(2)12-18-17(10-8-14)20(18,3)4/h6,9,12,17-18,21H,5,7-8,10-11,13H2,1-4H3/b14-6+,15-12+,16-9-/t17-,18+/m0/s1
• InChI Key: TXWGNRBCSDBZHF-XOVRAZFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.01%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.92%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%

Plants that contains it

• Ricinus communis

Cross-Links

• PubChem: 163188439
• LOTUS: LTS0003084
• wikiData: Q105267052