ANPDB

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Tricoccin S13 acetate

Canonical Smiles	CC(=O)OC1C[C@H]2C(C)(C)OC(=O)C=C[C@@]2([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)[C@@H]1COC(=O)C1)C
InChI	InChI=1S/C28H38O6/c1-16(29)33-22-14-21-25(2,3)34-23(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,22)6/h8,10,12,17-18,20-22H,7,9,11,13-15H2,1-6H3/t17-,18-,20+,21-,22?,26-,27+,28-/m0/s1
InChIKey	FKQNDSXQJUBFQW-CQRZOULPSA-N
Formula	C₂₈H₃₈O₆
HBA	6
HBD	0
MW	470.61
Rotatable Bonds	2
TPSA	78.9
LogP	4.77
Number Rings	5
Number Aromatic Rings	0
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	0.75
Exact Mass	470.27
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Vepris uguenensis	Rutaceae	Plantae	2695421
2	Vepris uguenensis	Rutaceae	Plantae	2695421

Showing of synonyms

Kiplimo JJ, Shahidul Islam M, et al. (2012). Ring A-seco limonoids and flavonoids from the Kenyan Vepris uguenensis Engl. and their antioxidant activity. Phytochemistry,2012,83(2012),136-143. [View] [PubMed]
Kiplimo JJ, Koorbanally NA. (2012). The phytochemistry and biological activity of secondary metabolites from Kenyan Vernonia and Vepris species. PhD Thesis, University of Kwazulu-Natal, South Africa,2012. [View] [PubMed]

No compound-protein relationship available.

SMILES: O=C1CC(CO1)C(CC2)C(C=23)CCC4C3CCC5C4C=CC(=O)OC5

Level: 1

Mol. Weight: 470.61 g/mol

SMILES: C1CCC(C=12)CCC3C2CCC4C3C=CC(=O)OC4

Level: 0

Mol. Weight: 470.61 g/mol

SMILES: O=C1CCCO1

Level: 0

Mol. Weight: 470.61 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7656
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7656