1-(3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

Details

• Internal ID: f3cc314b-ea73-4413-80ef-fad1817527eb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: 1-(3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CCC2C1CCC3C2CC=C4C3CCC(C4)O
• SMILES (Isomeric): CC(=O)C1=CCC2C1CCC3C2CC=C4C3CCC(C4)O
• InChI: InChI=1S/C19H26O2/c1-11(20)14-6-7-19-16(14)8-9-17-15-5-3-13(21)10-12(15)2-4-18(17)19/h2,6,13,15-19,21H,3-5,7-10H2,1H3
• InChI Key: WCOGCXNOODOZBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.84%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.15%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	87.54%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.40%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%

Plants that contains it

• Veratrum grandiflorum

Cross-Links

• PubChem: 118550499
• LOTUS: LTS0133645
• wikiData: Q105301917