ANPDB

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(25S)-ruscogenin-3-O-beta-D-glucopyranoside

Canonical Smiles	OCC1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)C([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-38H,6-15H2,1-4H3/t16-,17-,19+,20?,21?,22?,23?,24?,25+,26?,27+,28-,29?,30+,31-,32-,33+/m0/s1
InChIKey	OOJIJPJZNNFJJK-TZHCKXTHSA-N
Formula	C₃₃H₅₂O₉
HBA	9
HBD	5
MW	592.77
Rotatable Bonds	3
TPSA	138.07
LogP	2.51
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	592.36
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Sansevieria cylindrica	Dracaenaceae	Plantae	13668

Showing of synonyms

Raslan M, Melek F, et al. (2017). New cytotoxic dihydrochalcone and steroidal saponins from the aerial parts of Sansevieria cylindrica Bojer ex Hook.. Phytochemistry Letters, 2017, 22, 39-43. [View]

No compound-protein relationship available.

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7

Level: 1

Mol. Weight: 592.77 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6

Level: 0

Mol. Weight: 592.77 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 592.77 g/mol

Cytotoxic

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.8213
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7954