Summary

IMPPAT Phytochemical identifier: IMPHY004318

Phytochemical name: Neochamaejasmin A

Synonymous chemical names:
neochamaejasmin a

External chemical identifiers:
CID:5320060, ChEMBL:CHEMBL452374, ZINC:ZINC000044351843, MolPort-039-338-900

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O

InChI:
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30-/m1/s1

InChIKey:
RNQBLQALVMHBKH-OIWKEWRZSA-N

DeepSMILES:
Occcccc6))[C@H]OcccO)ccc6C=O)[C@H]%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))))O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 0.948

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Chemical structure download