Summary

IMPPAT Phytochemical identifier: IMPHY012953

Phytochemical name: Nesodine

Synonymous chemical names:
nesodine

External chemical identifiers:
CID:6475455, ChEMBL:CHEMBL498096

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1-c1cc(/C=CC(=O)O[C@@H]3C[C@@H]2C2CCCC[C@H]2C3)ccc1O

InChI:
InChI=1S/C27H30O5/c1-30-24-11-9-20-21-15-18(14-17-5-3-4-6-19(17)21)32-25(29)12-8-16-7-10-23(28)22(13-16)26(20)27(24)31-2/h7-13,17-19,21,28H,3-6,14-15H2,1-2H3/b12-8-/t17-,18-,19?,21+/m0/s1

InChIKey:
FICKEVYMKDEOLD-CNQZXMBOSA-N

DeepSMILES:
COccOC))cccc6-ccc/C=CC=O)O[C@@H]C[C@@H]%12CCCCC[C@H]6C%10))))))))))))))ccc6O

Functional groups:
c/C=CC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCC32)O1

Scaffold Graph/Node level:
OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCC32)O1

Scaffold Graph level:
CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.22

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Chemical structure download