ANPDB

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3-O-alpha-L-arabinopyranosyl-echinocystic acid

Canonical Smiles	O[C@H]1[C@@H](O)COC([C@@H]1O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C
InChI	InChI=1S/C35H56O8/c1-30(2)14-15-35(29(40)41)20(16-30)19-8-9-23-32(5)12-11-25(43-28-27(39)26(38)21(36)18-42-28)31(3,4)22(32)10-13-33(23,6)34(19,7)17-24(35)37/h8,20-28,36-39H,9-18H2,1-7H3,(H,40,41)/t20-,21-,22?,23?,24+,25-,26-,27+,28?,32-,33+,34+,35+/m0/s1
InChIKey	SZXCDOOFLYYOCZ-MDVHPCGESA-N
Formula	C₃₅H₅₆O₈
HBA	7
HBD	5
MW	604.83
Rotatable Bonds	3
TPSA	136.68
LogP	4.67
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	Dizygotheca kerchoveana	Araliaceae	Plantae	—

Showing of synonyms

Melek FR, Miyase T, et al. (2004). Saponins and acylated saponins from Dizygotheca kerchoveana. Phytochemistry,2004,65(23),3089-3095. [View] [PubMed]

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	0.7488
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.7488