(2R)-2-[(2R)-2-[(3R,5S,7S,8S,10S,13R,14S,17R)-7-hydroxy-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one

Details

• Internal ID: 83312d04-e813-449b-8611-d286456e7a13
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (2R)-2-[(2R)-2-[(3R,5S,7S,8S,10S,13R,14S,17R)-7-hydroxy-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one
• SMILES (Canonical): CC1=CC(OC1=O)CC(C)C2CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)OC)C)O)C)C
• SMILES (Isomeric): CC1=C[C@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5(C)C)OC)C)O)C)C
• InChI: InChI=1S/C31H48O4/c1-18(15-20-16-19(2)27(33)35-20)21-9-14-31(7)26-22(10-13-30(21,31)6)29(5)12-11-25(34-8)28(3,4)24(29)17-23(26)32/h10,16,18,20-21,23-26,32H,9,11-15,17H2,1-8H3/t18-,20-,21-,23+,24-,25-,26+,29-,30-,31+/m1/s1
• InChI Key: BGBKLMBLKNDJMK-VPXGRBKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.35526001 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.70

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	95.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	94.67%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.15%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	93.40%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.82%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.57%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.72%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.98%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.41%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.87%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.51%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.99%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.98%	95.89%
CHEMBL325	Q13547	Histone deacetylase 1	84.35%	95.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.03%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.30%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.51%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.43%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.67%	89.00%

Plants that contains it

• Abies veitchii

Cross-Links

• PubChem: 162854553
• LOTUS: LTS0227065
• wikiData: Q104935263