(2S,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

Details

• Internal ID: 07b32f11-7e47-4dd3-8ce4-66f0a1f24d49
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
• IUPAC Name: (2S,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
• SMILES (Canonical): CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)O)O)C)C)OC
• SMILES (Isomeric): C[C@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O)O)C)C)OC
• InChI: InChI=1S/C28H42O6/c1-16-14-23(32-5)24(30)25(33-16)34-19-8-11-26(3)18(15-19)6-7-20-21(26)9-12-27(4)22(20)10-13-28(27,31)17(2)29/h6,14,16-17,19-22,25,29,31H,7-13,15H2,1-5H3/t16-,17-,19-,20+,21-,22-,25-,26-,27-,28-/m0/s1
• InChI Key: BKSQGHJUZLOGBO-ODVJJTIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₆
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.29813906 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 4.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.12%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.03%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.12%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.88%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.48%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.45%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.07%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.69%	94.00%
CHEMBL1871	P10275	Androgen Receptor	84.64%	96.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.55%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.31%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.22%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.23%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.20%	92.88%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.19%	86.00%
CHEMBL4208	P20618	Proteasome component C5	80.43%	90.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.19%	89.05%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 162894751
• LOTUS: LTS0128004
• wikiData: Q104937771