Summary

IMPPAT Phytochemical identifier: IMPHY001172

Phytochemical name: Coriandrone D

Synonymous chemical names:
coriandrone d

External chemical identifiers:
CID:101995281, ChEBI:172577

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Chemical structure information

SMILES:
COc1cc2C[C@H](C)OC(=O)c2c(c1CC(C(O)(C)C)OC(=O)C)O

InChI:
InChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3/t9-,14?/m0/s1

InChIKey:
ZSKZYWHCOISHNI-CUVJYRNJSA-N

DeepSMILES:
COcccC[C@H]C)OC=O)c6cc%10CCCO)C)C))OC=O)C))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.949

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Chemical structure download