Summary

IMPPAT Phytochemical identifier: IMPHY006852

Phytochemical name: Nepetaefolinol

Synonymous chemical names:
nepetaefolinol

External chemical identifiers:
CID:101193936

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H](C)[C@@]2([C@]34[C@@H]1[C@@](C)(CCC3)C(=O)OC4)CCC1(O2)CCOC1=O

InChI:
InChI=1S/C20H28O6/c1-12-10-13(21)14-17(2)4-3-5-18(14,11-25-15(17)22)20(12)7-6-19(26-20)8-9-24-16(19)23/h12-14,21H,3-11H2,1-2H3/t12-,13-,14+,17-,18-,19?,20-/m1/s1

InChIKey:
BTDGKVYVOVKLMN-ZHNRNIKESA-N

DeepSMILES:
O[C@@H]C[C@@H]C)[C@@][C@][C@@H]6[C@@]C)CCC6)))C=O)OC6))))))CCCO5)CCOC5=O

Functional groups:
CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23CCCC1C2CCCC31CCC2(CCOC2=O)O1

Scaffold Graph/Node level:
OC1OCC23CCCC1C2CCCC31CCC2(CCOC2O)O1

Scaffold Graph level:
CC1CCC23CCCC1C2CCCC31CCC2(CCCC2C)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: 2.852

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Chemical structure download