Summary

IMPPAT Phytochemical identifier: IMPHY012936

Phytochemical name: Cadabicine diacetate

Synonymous chemical names:
cadabicine diacetate

External chemical identifiers:
CID:6442584

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Chemical structure information

SMILES:
O=C1NCCCCN(CCCNC(=O)/C=C/c2ccc(Oc3cc(/C=C1)ccc3OC(=O)C)cc2)C(=O)C

InChI:
InChI=1S/C29H33N3O6/c1-21(33)32-18-4-3-16-30-29(36)15-10-24-8-13-26(37-22(2)34)27(20-24)38-25-11-6-23(7-12-25)9-14-28(35)31-17-5-19-32/h6-15,20H,3-5,16-19H2,1-2H3,(H,30,36)(H,31,35)/b14-9+,15-10-

InChIKey:
BPYMTHTWCPMYQF-BMJMZVRVSA-N

DeepSMILES:
O=CNCCCCNCCCNC=O)/C=C/ccccOccc/C=C%24))ccc6OC=O)C))))))))))cc6)))))))))))))C=O)C

Functional groups:
CC(=O)N(C)C, c/C=C/C(=O)NC, c/C=CC(=O)NC, cOC(C)=O, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cccc(c2)Oc2ccc(cc2)C=CC(=O)NCCCNCCCCN1

Scaffold Graph/Node level:
OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCCNCCCN1)C2

Scaffold Graph level:
CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 1.065

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Chemical structure download