Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011796

Phytochemical name: Nepetefolin

Synonymous chemical names:
Nepetaefolin, nepetaefolin

External chemical identifiers:
CID:CID_99893

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Chemical structure information

SMILES:
CC(=O)OC1CC2(CO2)C2(C34C1C(C)(CCC3)C(=O)OC4)CCC1(O2)C=COC1

InChI:
InChI=1S/C22H28O7/c1-14(23)28-15-10-21(13-27-21)22(7-6-19(29-22)8-9-25-11-19)20-5-3-4-18(2,16(15)20)17(24)26-12-20/h8-9,15-16H,3-7,10-13H2,1-2H3

InChIKey:
ITQNNYKKNNEJKM-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCO3))CCC6CC)CCC6)))C=O)OC6))))))CCCO5)C=COC5

Functional groups:
COC(C)=O, CC1(C)CO1, COC(=O)C, COC, C1=COCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23CCCC1C2CCC1(CO1)C31CCC2(C=COC2)O1

Scaffold Graph/Node level:
OC1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)O1

Scaffold Graph level:
CC1CCC23CCCC1C2CCC1(CC1)C31CCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.583

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Chemical structure download