Summary

IMPPAT Phytochemical identifier: IMPHY002933

Phytochemical name: Camptothecin

Synonymous chemical names:
camptothecin, camptothecine

External chemical identifiers:
CID:24360, ChEMBL:CHEMBL65, ChEBI:27656, ZINC:ZINC000000105309, FDASRS:XT3Z54Z28A, SureChEMBL:SCHEMBL6038, MolPort-001-738-745

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Chemical structure information

SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O

InChI:
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

InChIKey:
VSJKWCGYPAHWDS-FQEVSTJZSA-N

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

Functional groups:
CO, COC(C)=O, c=O, 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: 1.015

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Chemical structure download