Summary

IMPPAT Phytochemical identifier: IMPHY005710

Phytochemical name: Herbacin

Synonymous chemical names:
herbacin

External chemical identifiers:
CID:5748571, ZINC:ZINC000038175154

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(c2ccc(cc2)O)c(c3=O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m0/s1

InChIKey:
WWEKCPWUOZWBRI-USXYKIIOSA-N

DeepSMILES:
OC[C@@H]O[C@H]OccO)cccc6occccccc6))O)))))cc6=O))O))))))O))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 2.128

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Chemical structure download