ANPDB

Select a section from the left sidebar

3-O-(alpha-L-arabinopyranosyl)-23-hydroxyursolic acid

Canonical Smiles	OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C35H56O8/c1-19-9-14-35(30(40)41)16-15-33(5)21(26(35)20(19)2)7-8-24-31(3)12-11-25(43-29-28(39)27(38)22(37)17-42-29)32(4,18-36)23(31)10-13-34(24,33)6/h7,19-20,22-29,36-39H,8-18H2,1-6H3,(H,40,41)/t19-,20+,22+,23-,24-,25+,26+,27+,28-,29+,31+,32+,33-,34-,35+/m1/s1
InChIKey	VLKSXELFNUEYKM-OHOLNXJGSA-N
Formula	C₃₅H₅₆O₈
HBA	7
HBD	5
MW	604.83
Rotatable Bonds	4
TPSA	136.68
LogP	4.53
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	43
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	604.4
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cussonia bancoensis	Araliaceae	Plantae	2708779

Showing of synonyms

Tapondjou LA, Lontsi D, et al. (2003). Saponins from Cussonia bancoensis and their inhibitory effects on nitric oxide production. J Nat Prod. 2003, 66(9), 1266-1269. [View]

Nmrshiftdb2: 60051510

No compound-protein relationship available.

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 604.83 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 604.83 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 604.83 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8386
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7212