3-[10,13-Dimethyl-16-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,12,14,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(3-methyl-2-propan-2-yloxiran-2-yl)oxolan-2-one

Details

• Internal ID: 71b896f2-ae15-4150-ad30-34e32e4a073f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-[10,13-dimethyl-16-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,12,14,15,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-(3-methyl-2-propan-2-yloxiran-2-yl)oxolan-2-one
• SMILES (Canonical): CC1C(O1)(C2CC(C(=O)O2)C3C(=O)CC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C)C
• SMILES (Isomeric): CC1C(O1)(C2CC(C(=O)O2)C3C(=O)CC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C)C
• InChI: InChI=1S/C35H50O10/c1-16(2)35(17(3)45-35)26-13-21(31(41)44-26)27-24(37)14-23-20-7-6-18-12-19(8-10-33(18,4)22(20)9-11-34(23,27)5)42-32-30(40)29(39)28(38)25(15-36)43-32/h7,9,16-19,21,23,25-30,32,36,38-40H,6,8,10-15H2,1-5H3
• InChI Key: OGJQOSZFJOEENK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀O₁₀
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.34039779 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.67%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.01%	96.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.62%	96.61%
CHEMBL2581	P07339	Cathepsin D	91.53%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.06%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.69%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.04%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.84%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.28%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.25%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.83%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.02%	94.23%
CHEMBL237	P41145	Kappa opioid receptor	85.66%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.91%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	83.65%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.57%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.67%	95.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.10%	98.05%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.78%	94.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.27%	96.37%

Plants that contains it

• Gymnanthemum amygdalinum

Cross-Links

• PubChem: 162894055
• LOTUS: LTS0087588
• wikiData: Q105191659