(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(1R,2S,4R,6S)-2-methoxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one

Details

• Internal ID: 89042652-00dc-49e0-b3a0-a1052eac9af0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(1R,2S,4R,6S)-2-methoxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
• SMILES (Canonical): CC(C1CC2(C(O2)(C(O1)OC)C)C)C3(CCC4C3(CCC5C4CC=C6C5(C(=O)C=CC6)C)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@]2([C@@](O2)([C@H](O1)OC)C)C)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C)O
• InChI: InChI=1S/C29H42O5/c1-17(22-16-26(3)28(5,34-26)24(32-6)33-22)29(31)15-13-20-19-11-10-18-8-7-9-23(30)27(18,4)21(19)12-14-25(20,29)2/h7,9-10,17,19-22,24,31H,8,11-16H2,1-6H3/t17-,19+,20+,21+,22-,24+,25+,26+,27+,28+,29+/m1/s1
• InChI Key: JLPRPCIHUJESQL-OQKDWRTGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₅
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.30322444 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 4.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.73%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.60%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.30%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.45%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.31%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.85%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.59%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.97%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.58%	95.71%
CHEMBL4208	P20618	Proteasome component C5	85.54%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.97%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.86%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL1914	P06276	Butyrylcholinesterase	84.71%	95.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.02%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.35%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.90%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.29%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.23%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.13%	89.00%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 101114278
• LOTUS: LTS0029454
• wikiData: Q105130990