ANPDB

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3-beta-hydroxyolean-12-en-28-O-beta-D-glucopyranoside

Canonical Smiles	O(C1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)C
InChI	InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22-,23+,24-,25+,26-,27+,28-,29?,33+,34-,35-,36+/m1/s1
InChIKey	ZNFRITHWVZXJRK-MQIWEFSGSA-N
Formula	C₃₆H₅₈O₈
HBA	7
HBD	5
MW	618.85
Rotatable Bonds	4
TPSA	136.68
LogP	5.06
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	44
Formal Charge	0
Fraction CSP3	0.92
Exact Mass	618.41
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Stereospermum zenkeri	Bignoniaceae	Plantae	260324

Showing of synonyms

Lenta BN, Weniger B, et al. (2007). Anthraquinones from the stem bark of Stereospermum zenkeri with antimicrobial activity.. Phytochemistry,2007, 68(11), 1595-1599. [View] [PubMed]

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 618.85 g/mol

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

Level: 0

Mol. Weight: 618.85 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 618.85 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7742
Vitamin D(3) 25-hydroxylase	C4B644	CPVDH_PSEAH	Pseudonocardia autotrophica	3	0.7043