(3S,5S,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-1-[(3S)-3-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1-oxopropan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: 8e82867c-900a-4142-ba17-36eccc6e80d0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
• IUPAC Name: (3S,5S,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-1-[(3S)-3-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1-oxopropan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C
• SMILES (Isomeric): C[C@H]1CC(=NC1)C(=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
• InChI: InChI=1S/C27H41NO3/c1-15-11-23(28-14-15)25(31)16(2)19-5-6-20-18-13-24(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h15-22,29H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,26+,27+/m0/s1
• InChI Key: GUZJOYUPXPLIPY-XJSMYWJESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₁NO₃
• Molecular Weight: 427.60 g/mol
• Exact Mass: 427.30864417 g/mol
• Topological Polar Surface Area (TPSA): 66.70 Ų
• XlogP: 4.30

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
CHEMBL2179	P04062	Beta-glucocerebrosidase	96.39%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.84%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.90%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.89%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.68%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	84.63%	98.10%
CHEMBL299	P17252	Protein kinase C alpha	84.55%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.60%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.83%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.34%	85.11%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.20%	98.46%
CHEMBL2996	Q05655	Protein kinase C delta	81.54%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.95%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.59%	90.08%

Plants that contains it

• Fritillaria persica
• Senecio faberi
• Senecio triangularis

Cross-Links

• PubChem: 162936164
• LOTUS: LTS0087813
• wikiData: Q105107105