7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol

Details

• Internal ID: 86086a01-2961-4619-bb07-cf17ab42d9e3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol
• SMILES (Canonical): CC12CCC(C(C1CCC3C2=CCC(C3)(C)C=C)(C)CO)O
• SMILES (Isomeric): CC12CCC(C(C1CCC3C2=CCC(C3)(C)C=C)(C)CO)O
• InChI: InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,8,14,16-17,21-22H,1,6-7,9-13H2,2-4H3
• InChI Key: WRGZWTZNRDSMIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.80

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
CHEMBL221	P23219	Cyclooxygenase-1	92.65%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.64%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.01%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.76%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.87%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.34%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	81.26%	95.38%

Plants that contains it

• Helichrysum setosum

Cross-Links

• PubChem: 162947373
• LOTUS: LTS0052398
• wikiData: Q105311231