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-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one

Details

• Internal ID: fada90ac-d213-4526-bbbe-f94195663ac2
• 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-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-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(CO)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(CO)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/C52H82O24/c1-7-25(56)27-14-21(2)52(76-27)15-31(58)50(6)24-8-9-30-48(4,23(24)10-13-49(50,52)5)12-11-32(51(30,19-54)20-55)73-45-41(67)38(64)36(62)29(72-45)18-69-46-42(34(60)26(57)17-68-46)75-47-43(39(65)35(61)28(16-53)71-47)74-44-40(66)37(63)33(59)22(3)70-44/h21-22,26-30,32-47,53-55,57,59-67H,7-20H2,1-6H3
• InChI Key: HWOJCSDJGWOIAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₄
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.51960348 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: -4.40

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	98.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.03%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.53%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.98%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.82%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.53%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.51%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	89.19%	95.38%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.01%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.72%	91.49%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.56%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.51%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.13%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	86.09%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.07%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	84.77%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	84.50%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.46%	96.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.86%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	81.62%	92.50%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	81.56%	98.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.42%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.27%	95.56%

Plants that contains it

• Scilla luciliae

Cross-Links

• PubChem: 162987022
• LOTUS: LTS0213162
• wikiData: Q105034748