[3-[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl] acetate

Details

• Internal ID: 88a4a402-3cb7-4494-831d-a11e403510b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3-[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl] acetate
• SMILES (Canonical): CC1C(O1)(C(CC(C)C2C(CC3C2(CC=C4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)OC(=O)C)C(C)(C)O
• SMILES (Isomeric): CC1C(O1)(C(CC(C)C2C(C[C@@H]3[C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)OC(=O)C)C(C)(C)O
• InChI: InChI=1S/C37H58O11/c1-18(14-28(45-20(3)39)37(19(2)48-37)34(4,5)44)29-26(40)16-25-23-9-8-21-15-22(10-12-35(21,6)24(23)11-13-36(25,29)7)46-33-32(43)31(42)30(41)27(17-38)47-33/h9,11,18-19,21-22,25-33,38,40-44H,8,10,12-17H2,1-7H3/t18?,19?,21-,22-,25-,26?,27+,28?,29?,30+,31-,32+,33+,35-,36-,37?/m0/s1
• InChI Key: NPBLCHFDSMHMJC-VRJKYSRSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₁
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.39791266 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 2.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.85%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	94.75%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.49%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.47%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.15%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.73%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.23%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.08%	94.62%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.72%	94.97%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.99%	97.14%
CHEMBL237	P41145	Kappa opioid receptor	86.71%	98.10%
CHEMBL3401	O75469	Pregnane X receptor	86.70%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.63%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.70%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	85.57%	97.79%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.88%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.65%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.22%	96.90%
CHEMBL4040	P28482	MAP kinase ERK2	82.51%	83.82%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.81%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.43%	91.07%
CHEMBL5028	O14672	ADAM10	81.25%	97.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.56%	82.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.50%	95.71%

Plants that contains it

• Gymnanthemum amygdalinum

Cross-Links

• PubChem: 101683953
• LOTUS: LTS0168790
• wikiData: Q105182958