Summary

IMPPAT Phytochemical identifier: IMPHY013015

Phytochemical name: 1-Hydroxyrutaecarpine

Synonymous chemical names:
1-hydroxyrutaecarpine

External chemical identifiers:
CID:10447696, ZINC:ZINC000014689108, MolPort-035-705-648

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Chemical structure information

SMILES:
Oc1cccc2c1nc1-c3[nH]c4c(c3CCn1c2=O)cccc4

InChI:
InChI=1S/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2

InChIKey:
IBBYAIMGJMOBLQ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6nc-c[nH]ccc5CCn9c%13=O))))))cccc6

Functional groups:
c=O, cO, c[nH]c, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Carboline alkaloids, Quinazoline alkaloids

NP-Likeness score: 0.26

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Chemical structure download