Summary

IMPPAT Phytochemical identifier: IMPHY008136

Phytochemical name: Cassialactone

Synonymous chemical names:
cassia-lactone, cassialactone

External chemical identifiers:
CID:627638

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Chemical structure information

SMILES:
COc1cc2cc3CC(C)(O)COC(=O)c3c(c2c(c1)O)O

InChI:
InChI=1S/C16H16O6/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)12(8)14(18)13(9)15(19)22-7-16/h3-5,17-18,20H,6-7H2,1-2H3

InChIKey:
SOTIRKODYDVBCJ-UHFFFAOYSA-N

DeepSMILES:
COcccccCCC)O)COC=O)c7cc%11cc%15)O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCCc2cc3ccccc3cc21

Scaffold Graph/Node level:
OC1OCCCC2CC3CCCCC3CC21

Scaffold Graph level:
CC1CCCCC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.87

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Chemical structure download