(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R,4R,5S)-5,6-dihydroxy-4-methoxy-4,5-dimethyloxan-2-yl]ethyl]-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one

Details

• Internal ID: c682cfd1-2f0f-4987-a841-2e2af795343d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R,4R,5S)-5,6-dihydroxy-4-methoxy-4,5-dimethyloxan-2-yl]ethyl]-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
• SMILES (Canonical): CC(C1CC(C(C(O1)O)(C)O)(C)OC)C2(CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@@]([C@](C(O1)O)(C)O)(C)OC)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O
• InChI: InChI=1S/C29H44O6/c1-17(22-16-26(3,34-6)28(5,32)24(31)35-22)29(33)15-13-20-19-11-10-18-8-7-9-23(30)27(18,4)21(19)12-14-25(20,29)2/h7,9-10,17,19-22,24,31-33H,8,11-16H2,1-6H3/t17-,19+,20+,21+,22-,24?,25+,26-,27+,28-,29+/m1/s1
• InChI Key: SMOWMBLPGOGZBI-SRGXFQLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₆
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.31378912 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.10

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.76%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.05%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.92%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.75%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.63%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.48%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.30%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.95%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.17%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.21%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.39%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.10%	96.61%
CHEMBL1871	P10275	Androgen Receptor	83.02%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.85%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.04%	99.23%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.80%	95.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.76%	92.78%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 12019954
• LOTUS: LTS0147676
• wikiData: Q105256076