ANPDB

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Taccalonolide N

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]3O)(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]2O[C@H]2C1
InChI	InChI=1S/C32H42O11/c1-11-8-18-31(6,32(7,39)28(38)43-18)22-20(11)30(5)17(40-12(2)33)10-14-19(21(30)25(22)37)24(36)23(35)15-9-16-26(42-16)27(29(14,15)4)41-13(3)34/h8,11,14-17,19-22,24-27,36-37,39H,9-10H2,1-7H3/t11-,14+,15-,16+,17+,19-,20+,21-,22-,24-,25-,26+,27+,29-,30-,31+,32-/m1/s1
InChIKey	SUJYKRDHFVJLFT-CADLGUROSA-N
Formula	C₃₂H₄₂O₁₁
HBA	11
HBD	3
MW	602.68
Rotatable Bonds	2
TPSA	169.19
LogP	1.3
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	43
Formal Charge	0
Fraction CSP3	0.81
Exact Mass	602.27
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]

Nmrshiftdb2: 70056611

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: 602.68 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	0.7821
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	3	0.7821