Summary

IMPPAT Phytochemical identifier: IMPHY012331

Phytochemical name: 9-Methoxycamptothecin

Synonymous chemical names:
9-methoxy camptothecin, 9-methoxycamptothecin, camptothecin, 9-methoxy

External chemical identifiers:
CID:123617, ChEMBL:CHEMBL522112, ZINC:ZINC000005011446, SureChEMBL:SCHEMBL1004508, MolPort-002-493-748

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Chemical structure information

SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(c4cc3Cn1c2=O)OC

InChI:
InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1

InChIKey:
XVMZDZFTCKLZTF-NRFANRHFSA-N

DeepSMILES:
CC[C@@]O)C=O)OCcc6cc-cncccccc6cc%10Cn%13c%17=O)))))))OC

Functional groups:
CO, COC(C)=O, c=O, cOC, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3

Scaffold Graph/Node level:
OC1CC2CC3C4NC5CCCCC5CC4CN3C(O)C2CO1

Scaffold Graph level:
CC1CCC2C(C1)CC1C3CC4CCCCC4CC3CC1C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Camptothecins

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Pyrroloquinoline alkaloids

NP-Likeness score: 0.942

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Chemical structure download