(3S,5R,8S,9R,10R,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol

Details

• Internal ID: ab0770f0-8a8e-4a7d-a36a-d6af5f22c8b5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: (3S,5R,8S,9R,10R,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol
• SMILES (Canonical): CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2(CCC4(C3(CCC(C4)O)C)O)O)C
• SMILES (Isomeric): C[C@@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@]2(CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
• InChI: InChI=1S/C28H48O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,18-24,29-31H,9-17H2,1-6H3/b8-7+/t19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m0/s1
• InChI Key: PJARFCFHURTCPY-UOEQHSOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₃
• Molecular Weight: 432.70 g/mol
• Exact Mass: 432.36034539 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.00

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.42%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	94.94%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.45%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.90%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.35%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.11%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.26%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.95%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.70%	97.14%
CHEMBL268	P43235	Cathepsin K	86.26%	96.85%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.57%	99.18%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.95%	95.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.86%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.78%	93.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.99%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.58%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.93%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.59%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.48%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.23%	95.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.94%	85.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.32%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162904367
• LOTUS: LTS0222154
• wikiData: Q105209833