3-[6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one

Details

• Internal ID: 071194e6-ae60-4615-a9d8-bb60451132f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-[6-[[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
• SMILES (Canonical): CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)C)C
• SMILES (Isomeric): CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)C)C
• InChI: InChI=1S/C52H82O23/c1-8-25(55)27-15-21(2)52(75-27)16-31(57)51(7)24-9-10-30-48(4,23(24)11-14-50(51,52)6)13-12-32(49(30,5)20-54)72-45-41(66)38(63)36(61)29(71-45)19-68-46-42(34(59)26(56)18-67-46)74-47-43(39(64)35(60)28(17-53)70-47)73-44-40(65)37(62)33(58)22(3)69-44/h21-22,26-30,32-47,53-54,56,58-66H,8-20H2,1-7H3
• InChI Key: POPCDORNWGKDIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₃
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52468886 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: -3.10

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	98.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.84%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.84%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	89.87%	95.38%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.28%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.87%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.32%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.25%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.16%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.68%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.11%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.71%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.46%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.41%	96.90%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.96%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.30%	98.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.22%	97.05%
CHEMBL1951	P21397	Monoamine oxidase A	83.10%	91.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.14%	95.83%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.80%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.27%	95.56%
CHEMBL1871	P10275	Androgen Receptor	80.23%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	80.13%	92.50%

Plants that contains it

• Bellevalia paradoxa
• Leopoldia comosa

Cross-Links

• PubChem: 14263454
• LOTUS: LTS0084639
• wikiData: Q105212585