(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(1R,2R,4R,6S)-2-hydroxy-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: 9cca9b7e-b0f4-4e64-aa40-0683f8a36c0d
• 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,2R,4R,6S)-2-hydroxy-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)O)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)O)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/C28H40O5/c1-16(21-15-25(3)27(5,33-25)23(30)32-21)28(31)14-12-19-18-10-9-17-7-6-8-22(29)26(17,4)20(18)11-13-24(19,28)2/h6,8-9,16,18-21,23,30-31H,7,10-15H2,1-5H3/t16-,18+,19+,20+,21-,23-,24+,25+,26+,27+,28+/m1/s1
• InChI Key: BDZXFCPMKYCHFV-XRHQVMOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₅
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.28757437 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 3.50

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	94.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.80%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.38%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.98%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.66%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	90.51%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.25%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.15%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.55%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.38%	92.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.36%	99.23%
CHEMBL220	P22303	Acetylcholinesterase	84.08%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.89%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.80%	90.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.61%	95.71%

Plants that contains it

• Solanum capsicoides

Cross-Links

• PubChem: 101114277
• LOTUS: LTS0262100
• wikiData: Q104932558