Summary

IMPPAT Phytochemical identifier: IMPHY014460

Phytochemical name: 6-O-Cinnamoylcatalpol

Synonymous chemical names:
picroside 1

External chemical identifiers:
CID:71307080, ZINC:ZINC000096023873, MolPort-020-005-735

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/b7-6+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1

InChIKey:
BSYHSWKTXMTFNF-NTLZGZQOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)/C=C/cccccc6)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C2CCOC(OC3CCCCO3)C2C2OC12

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C2CC2C2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.689

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Chemical structure download