Summary

IMPPAT Phytochemical identifier: IMPHY001880

Phytochemical name: Methoxynepataefolin

Synonymous chemical names:
methoxynepetaefolin

External chemical identifiers:
CID:11618968, ChEMBL:CHEMBL2036988, ZINC:ZINC000034950870

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Chemical structure information

SMILES:
CO[C@@H]1OC[C@]2(C1)CC[C@@]1(O2)[C@]2(CO2)C[C@H]([C@@H]2[C@@]31CCC[C@@]2(C(=O)OC3)C)OC(=O)C

InChI:
InChI=1S/C23H32O8/c1-14(24)30-15-9-22(13-29-22)23(8-7-20(31-23)10-16(26-3)27-11-20)21-6-4-5-19(2,17(15)21)18(25)28-12-21/h15-17H,4-13H2,1-3H3/t15-,16-,17+,19+,20-,21-,22-,23+/m1/s1

InChIKey:
VBXFGTHKNFHIFR-XXPYTPQDSA-N

DeepSMILES:
CO[C@@H]OC[C@]C5)CC[C@@]O5)[C@]CO3))C[C@H][C@@H][C@]6CCC[C@@]6C=O)OC8)))C)))))))OC=O)C

Functional groups:
CC(=O)OC, COC, COC(C)=O, CO[C@H](C)OC, C[C@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)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: Tetracyclic diterpenoids

NP-Likeness score: 3.404

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Chemical structure download