Summary
IMPPAT Phytochemical identifier: IMPHY007718
Phytochemical name: Methoxycamptothecin
Synonymous chemical names:camptothecin,10-methoxy
External chemical identifiers:CID:494089, SureChEMBL:SCHEMBL9384862
Chemical structure information
SMILES:
CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(cc4cc3Cn1c2=O)OCInChI:
InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3InChIKey:
KLFJSYOEEYWQMR-UHFFFAOYSA-NDeepSMILES:
CCCO)C=O)OCcc6cc-cncccccc6cc%10Cn%13c%17=O))))))))OCFunctional groups:
CO, COC(C)=O, c=O, cOC, cn(c)C, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3Scaffold Graph/Node level:
OC1CC2CC3C4NC5CCCCC5CC4CN3C(O)C2CO1Scaffold Graph level:
CC1CCC2C(C1)CC1C3CC4CCCCC4CC3CC1C2C
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Camptothecins
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Pyrroloquinoline alkaloids
NP-Likeness score: 0.929
Chemical structure download
