Summary

IMPPAT Phytochemical identifier: IMPHY010105

Phytochemical name: Tecomelloside

Synonymous chemical names:
tecomelloside

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2OC=CC3C2[C@@]2(CO)O[C@H]2C3OC(=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11?,14-,15?,16-,17+,18-,19?,20+,22?,23+,24-/m1/s1

InChIKey:
JPLOCWOFCUFHBG-XXZKOEBFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOC=CCC6[C@@]CO))O[C@H]3C6OC=O)cccccc6)OC)))OC)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC1CCC=CO1, C[C@@H]1O[C@@]1(C)C, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.376

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Chemical structure download