(3S,4R,6R)-6-[(1S)-1-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one

Details

• Internal ID: 091a348b-60dc-4cee-b3f9-b366ff080335
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (3S,4R,6R)-6-[(1S)-1-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
• SMILES (Canonical): CC1CC(OC(=O)C1C)C(C)C2CCC3C2(CCC4C3CCC5C4(CCCC5)C)C
• SMILES (Isomeric): C[C@@H]1C[C@@H](OC(=O)[C@H]1C)[C@@H](C)[C@H]2CC[C@@H]3[C@]2(CC[C@H]4[C@@H]3CC[C@@H]5[C@@]4(CCCC5)C)C
• InChI: InChI=1S/C28H46O2/c1-17-16-25(30-26(29)18(17)2)19(3)22-11-12-23-21-10-9-20-8-6-7-14-27(20,4)24(21)13-15-28(22,23)5/h17-25H,6-16H2,1-5H3/t17-,18+,19+,20-,21-,22-,23+,24+,25-,27+,28+/m1/s1
• InChI Key: JAVFSUSPBIUPLW-QEWGJZFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₂
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.349780706 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.34%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.34%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	92.38%	98.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.93%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.99%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.59%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.24%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.74%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.44%	96.09%
CHEMBL238	Q01959	Dopamine transporter	85.27%	95.88%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.19%	99.29%
CHEMBL1871	P10275	Androgen Receptor	84.90%	96.43%
CHEMBL2581	P07339	Cathepsin D	84.15%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.02%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	82.32%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.12%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.02%	90.71%
CHEMBL259	P32245	Melanocortin receptor 4	81.76%	95.38%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.07%	85.11%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.05%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.73%	96.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.62%	95.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.43%	99.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.15%	99.23%

Plants that contains it

• Discopodium penninervium
• Elephantopus scaber
• Physalis angulata

Cross-Links

• PubChem: 154497687
• LOTUS: LTS0161721
• wikiData: Q105124087