[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 9fe4a708-7d31-4ce4-be1c-06fc8df87add
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3
• InChI Key: PLQZZVHULIUSEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₄O₃₀
• Molecular Weight: 1353.50 g/mol
• Exact Mass: 1352.66124190 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -3.50

Synonyms

• 96315-53-6
• PD117846

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	98.49%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.55%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.42%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.07%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.83%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.33%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.20%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.89%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.95%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.04%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.62%	96.77%
CHEMBL2581	P07339	Cathepsin D	83.04%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.23%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.99%	94.33%
CHEMBL5028	O14672	ADAM10	81.89%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.74%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.94%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.70%	92.50%

Plants that contains it

• Clematis chinensis
• Clematis stans
• Clematis tibetana
• Clematis vitalba
• Eleutherococcus sieboldianus
• Eriocapitella hupehensis
• Nigella sativa

Cross-Links

• PubChem: 56671047
• LOTUS: LTS0207545
• wikiData: Q105211161