7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Details

• Internal ID: ae7b390d-9d97-437c-9938-1081cf9f665a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: 7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• SMILES (Canonical): CC1(CCC2C(=C1)CCC3C2(CCC(C3(C)C(=O)O)O)C)C=C
• SMILES (Isomeric): CC1(CCC2C(=C1)CCC3C2(CCC(C3(C)C(=O)O)O)C)C=C
• InChI: InChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)
• InChI Key: ZPZXDIXYWKXDHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 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	94.30%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.10%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.89%	100.00%
CHEMBL5028	O14672	ADAM10	83.55%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.16%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.27%	100.00%

Plants that contains it

• Juniperus occidentalis
• Juniperus rigida
• Juniperus thurifera

Cross-Links

• PubChem: 78385100
• LOTUS: LTS0161730
• wikiData: Q105381352