Summary

IMPPAT Phytochemical identifier: IMPHY013019

Phytochemical name: 3-Hydroxy-4,5,6-trimethoxyspiro[1H-indole-2(3H),1'(3'H)-[2H]isoindole]-3'-one

Synonymous chemical names:
(z)-ocimenone

External chemical identifiers:
CID:10545230

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Chemical structure information

SMILES:
COc1c(OC)cc2c(c1OC)C(O)C1(N2)NC(=O)c2c1cccc2

InChI:
InChI=1S/C18H18N2O5/c1-23-12-8-11-13(15(25-3)14(12)24-2)16(21)18(19-11)10-7-5-4-6-9(10)17(22)20-18/h4-8,16,19,21H,1-3H3,(H,20,22)

InChIKey:
LWLYVFOFEPMXSH-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC)))CO)CN5)NC=O)cc5cccc6

Functional groups:
CO, cNC1(C)ccC(=O)N1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC2(Cc3ccccc3N2)c2ccccc21

Scaffold Graph/Node level:
OC1NC2(CC3CCCCC3N2)C2CCCCC12

Scaffold Graph level:
CC1CC2(CC3CCCCC3C2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoindoles and derivatives

ClassyFire Subclass: Isoindolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP-Likeness score: 0.636

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Chemical structure download