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Trachelosperoside E-1

Canonical Smiles	OC[C@@H]1O[C@H](OC(=O)[C@@]23CCC([C@H](C3C3=CCC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)C[C@H]([C@@H](C2(CO)CO)O)O)O)(C)C)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C36H58O12/c1-31(2)10-12-35(30(46)48-29-26(43)25(42)24(41)20(15-37)47-29)13-11-33(4)18(23(35)28(31)45)6-7-21-32(3)14-19(40)27(44)36(16-38,17-39)22(32)8-9-34(21,33)5/h6,19-29,37-45H,7-17H2,1-5H3/t19-,20+,21?,22?,23?,24+,25-,26+,27+,28+,29-,32-,33-,34-,35+/m1/s1
InChIKey	FSLDBYNJYAUPDI-LRXQAVLESA-N
Formula	C₃₆H₅₈O₁₂
HBA	12
HBD	9
MW	682.85
Rotatable Bonds	5
TPSA	217.6
LogP	0.38
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	48
Formal Charge	0
Fraction CSP3	0.92
Exact Mass	682.39
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Combretum hartmannianum	Combretaceae	Plantae	99434

Showing of synonyms

Morgan AMA, Mohamed AE, et al. (2018). Pentacyclic triterpenes from the stem bark of Combretum hartmannianum Schweinf. Biochemical Systematics and Ecology, 2018, 77, 48-50. [View]

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 682.85 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 682.85 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 682.85 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.8813
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7404