Summary

IMPPAT Phytochemical identifier: IMPHY001991

Phytochemical name: Specioside

Synonymous chemical names:
6-o-(p-coumaroyl)catalpol, specioside

External chemical identifiers:
CID:11948661, ChEMBL:CHEMBL2332355, ZINC:ZINC000067911244, MolPort-005-945-223

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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/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1

InChIKey:
SKNVKBJSSSJNCI-UIBFFPKISA-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))O))))))))))))))))))))[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, cO

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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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.771

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Chemical structure download