ANPDB

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Taccalonolide E

Canonical Smiles	CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)C=C4[C@]([C@H]1[C@@H]3OC(=O)C)(C)[C@](C)(O)C(=O)O4)[C@@H](O)C(=O)[C@@H]1[C@]2(C)[C@@H](OC(=O)C)[C@@H]2[C@H](C1)O2
InChI	InChI=1S/C34H44O12/c1-12-9-20-33(7,34(8,41)30(40)46-20)24-22(12)32(6)19(42-13(2)35)11-16-21(23(32)28(24)43-14(3)36)26(39)25(38)17-10-18-27(45-18)29(31(16,17)5)44-15(4)37/h9,12,16-19,21-24,26-29,39,41H,10-11H2,1-8H3/t12-,16+,17-,18+,19+,21-,22+,23-,24-,26-,27+,28-,29+,31-,32-,33+,34-/m1/s1
InChIKey	QPGVBFHVYONDKH-ZVVMTAGSSA-N
Formula	C₃₄H₄₄O₁₂
HBA	12
HBD	2
MW	644.71
Rotatable Bonds	3
TPSA	175.26
LogP	1.87
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	46
Formal Charge	0
Fraction CSP3	0.79
Exact Mass	644.28
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tacca leontopetaloides	Dioscoreaceae	Plantae	72648

Showing of synonyms

Abdel-Aziz AME (1988). Molluscicidal activity of the Sudanese plant Tacca leontopetaloides. PhD Thesis, University of Wales Institute of Science and Technology (UWIST), 1988. [View]

No compound-protein relationship available.

SMILES: C12C(O2)CC3C(C1)C(=O)CC4C5C(CCC34)C6C(C5)C7C(=CC6)OC(=O)C7

Level: 0

Mol. Weight: 644.71 g/mol

Clinical potential for cancer treatment

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	3	0.8456
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	3	0.8456