3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 8a0675b8-ec37-4884-aad6-e4cfad05c7fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C54H88O23/c1-22-31(59)34(62)37(65)45(70-22)75-41-36(64)33(61)26(20-56)72-47(41)74-40-39(67)42(76-46-38(66)35(63)32(60)25(19-55)71-46)48(77-43(40)44(68)69)73-30-12-13-51(5)27(52(30,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-29(58)50(24,4)15-16-53(23,54)7/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)
• InChI Key: VJZWWXPCLNDZOF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₃
• Molecular Weight: 1105.30 g/mol
• Exact Mass: 1104.57163905 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: 0.20

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.94%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.06%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.00%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.71%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.30%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.69%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.17%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.08%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.03%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.21%	91.07%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.36%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.35%	96.61%

Plants that contains it

• Oxytropis glabra

Cross-Links

• PubChem: 14632979
• LOTUS: LTS0133090
• wikiData: Q105287629