ANPDB

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Uscharin

Canonical Smiles	O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC=N1)C
InChI	InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1
InChIKey	DONIPVCAKBPJLH-IGACXKNBSA-N
Formula	C₃₁H₄₁NO₈S
HBA	10
HBD	2
MW	587.74
Rotatable Bonds	2
TPSA	123.88
LogP	3.15
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	41
Formal Charge	0
Fraction CSP3	0.84
Exact Mass	587.26
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Calotropis procera	Apocynaceae	Plantae	141467

Showing of synonyms

Mohamed N.H, Liu M, et al. (2015). Cytotoxic cardenolides from the latex of Calotropis procera. Bioorg Med Chem Lett, 2015, 25(20), 4615-20.. [View] [PubMed]

Nmrshiftdb2: 60070127

Bindingdb: 50277175

CPRiL: 419756

SMILES: C1OC(=O)C=C1C(CC2)C(CC3)C2C(CCC4C5)C3C4CC(O6)C5OC(OCC7)C6C78N=CCS8

Level: 1

Mol. Weight: 587.74 g/mol

SMILES: S1CC=NC12C3C(OCC2)OC4C(O3)CC5C6C(CCC5C4)C7C(CC6)CCC7

Level: 0

Mol. Weight: 587.74 g/mol

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 587.74 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8493
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.7094