7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol

Details

• Internal ID: fcf08898-08ed-4c5c-b6fa-34d8747b87ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
• SMILES (Canonical): CC1(CCC2C(=C1)CCC3C2(CC(CC3(CO)CO)O)C)C=C
• SMILES (Isomeric): CC1(CCC2C(=C1)CCC3C2(CC(CC3(CO)CO)O)C)C=C
• InChI: InChI=1S/C20H32O3/c1-4-18(2)8-7-16-14(9-18)5-6-17-19(16,3)10-15(23)11-20(17,12-21)13-22/h4,9,15-17,21-23H,1,5-8,10-13H2,2-3H3
• InChI Key: IQWDFKJTAWTCEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.61%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.66%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.16%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.43%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	87.41%	99.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.95%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.61%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.73%	82.69%

Plants that contains it

• Amentotaxus formosana

Cross-Links

• PubChem: 163075462
• LOTUS: LTS0241964
• wikiData: Q105118649