ANPDB

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Prototiamin E

Canonical Smiles	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)[C@@H]1C[C@@H](OC1=O)[C@@H](C(O)(C)C)O)(C)CC[C@H](C2(C)C)OC(=O)C
InChI	InChI=1S/C34H52O8/c1-18(35)40-26-13-15-33(8)24-12-14-32(7)21(20-16-22(42-29(20)38)28(37)31(5,6)39)10-11-23(32)34(24,9)27(41-19(2)36)17-25(33)30(26,3)4/h11,20-22,24-28,37,39H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,27+,28-,32-,33+,34-/m0/s1
InChIKey	PSIOAWBSHJERTA-BTUOBPCZSA-N
Formula	C₃₄H₅₂O₈
HBA	8
HBD	2
MW	588.78
Rotatable Bonds	5
TPSA	119.36
LogP	5.13
Number Rings	5
Number Aromatic Rings	0
Heavy Atom Count	42
Formal Charge	0
Fraction CSP3	0.85
Exact Mass	588.37
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Entandrophragma congoënse	Meliaceae	Plantae	2590899
2	Entandrophragma congoense	Meliaceae	Plantae	2590899

Showing of synonyms

Happi GM, Kouam SF, et al. (2015). Antiplasmodial and Cytotoxic Triterpenoids from the Bark of the Cameroonian Medicinal Plant Entandrophragma congoënse.. Journal of natural products,2015, 78(4), 604-614. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCC(C1=O)C(CC2)C(C=23)CCC4C3CCC5C4CCCC5

Level: 1

Mol. Weight: 588.78 g/mol

SMILES: C1CCC(C=12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 588.78 g/mol

SMILES: O=C1CCCO1

Level: 0

Mol. Weight: 588.78 g/mol

Anti-plasmodial

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.9590
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	4	0.7454