Summary

IMPPAT Phytochemical identifier: IMPHY007361

Phytochemical name: Foetidin I

Synonymous chemical names:
foetidin

External chemical identifiers:
CID:9940744, ZINC:ZINC000085763320

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Chemical structure information

SMILES:
CC[C@](c1cc2-c3nc4ccccc4cc3Cn2c(=O)c1COC(=O)C)(C(=O)Oc1ccc(cc1)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/c1ccc(cc1)O)O

InChI:
InChI=1S/C47H49N5O9/c1-3-47(59,39-28-41-44-35(27-34-9-4-5-10-40(34)51-44)29-52(41)45(57)38(39)30-60-31(2)53)46(58)61-37-19-13-33(14-20-37)16-22-43(56)50-26-8-24-48-23-6-7-25-49-42(55)21-15-32-11-17-36(54)18-12-32/h4-5,9-22,27-28,48,54,59H,3,6-8,23-26,29-30H2,1-2H3,(H,49,55)(H,50,56)/b21-15+,22-16+/t47-/m0/s1

InChIKey:
BWFNZIXETJNOGM-YFRDCDKQSA-N

DeepSMILES:
CC[C@]ccc-cncccccc6cc%10Cn%13c=O)c%17COC=O)C)))))))))))))))))))))C=O)Occcccc6))/C=C/C=O)NCCCNCCCCNC=O)/C=C/cccccc6))O)))))))))))))))))))))))))))O

Functional groups:
CNC, CO, COC(C)=O, c/C=C/C(=O)NC, c=O, cO, cOC(C)=O, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)NCCCCNCCCNC(=O)C=Cc1ccc(OC(=O)Cc2cc3n(c(=O)c2)Cc2cc4ccccc4nc2-3)cc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCCCCNCCCNC(O)CCC1CCC(OC(O)CC2CC(O)N3CC4CC5CCCCC5NC4C3C2)CC1

Scaffold Graph level:
CC(CCCCCCCCCCC(C)CCC1CCC(CC(C)CC2CC(C)C3CC4CC5CCCCC5CC4C3C2)CC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Camptothecins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.168

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Chemical structure download