Colossolactone B

Details

• Internal ID: eafba51c-35d2-42dc-950e-3cb3f693ee68
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(3S,5R,10R,13R,14R,17R)-3-hydroxy-4,4,13,14-tetramethyl-17-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)COC(=O)C)C)C
• SMILES (Isomeric): CC1=CCC(OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)COC(=O)C)C)C
• InChI: InChI=1S/C32H48O5/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-27,34H,9-18H2,1-7H3/t20-,22+,25?,26-,27-,30+,31-,32-/m0/s1
• InChI Key: OPECNRIVPMYGNT-GBMWFCEBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₅
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.35017463 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 6.70

Synonyms

• [(3S,5R,10R,13R,14R,17R)-3-hydroxy-4,4,13,14-tetramethyl-17-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.23%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.93%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.92%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.88%	89.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.28%	91.65%
CHEMBL5028	O14672	ADAM10	85.75%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.34%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.16%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.49%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.26%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.82%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.90%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.56%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10164616
• LOTUS: LTS0091109
• wikiData: Q77371264