ANPDB

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3-O-beta-dextro-glucopyranosyl-alpha-amyrin

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3[C@H](C)[C@@H](C)CC2)C)C)C)C(C(C1O)O)O
InChI	InChI=1S/C36H60O6/c1-20-11-14-33(5)17-18-35(7)22(27(33)21(20)2)9-10-25-34(6)15-13-26(32(3,4)24(34)12-16-36(25,35)8)42-31-30(40)29(39)28(38)23(19-37)41-31/h9,20-21,23-31,37-40H,10-19H2,1-8H3/t20-,21+,23?,24?,25?,26-,27?,28?,29?,30?,31?,33+,34-,35+,36+/m0/s1
InChIKey	RMFKMIDFRSBRCE-CNEIBUGWSA-N
Formula	C₃₆H₆₀O₆
HBA	6
HBD	4
MW	588.87
Rotatable Bonds	3
TPSA	99.38
LogP	5.85
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	588.44
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Globimetula dinklagei	Loranthaceae	Plantae	70883

Showing of synonyms

Mfotie Njoya E, Maza HLD, et al. (2020). Selective cytotoxic activity of isolated compounds from Globimetula dinklagei and Phragmanthera capitata (Loranthaceae).. Zeitschrift fur Naturforschung. C, Journal of biosciences,2020, 75(5-6), 135-144. [View] [PubMed]

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 588.87 g/mol

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

Level: 0

Mol. Weight: 588.87 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 588.87 g/mol

Cytotoxic

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7609
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7408