Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007354

Phytochemical name: Convolvidine

Synonymous chemical names:
convolvidine

External chemical identifiers:
CID:CID_4639600

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C(=O)OC1CC2CCC(C1)N2CCN1C2CCC1CC(C2)OC(=O)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C34H44N2O8/c1-39-29-11-5-21(15-31(29)41-3)33(37)43-27-17-23-7-8-24(18-27)35(23)13-14-36-25-9-10-26(36)20-28(19-25)44-34(38)22-6-12-30(40-2)32(16-22)42-4/h5-6,11-12,15-16,23-28H,7-10,13-14,17-20H2,1-4H3

InChIKey:
KOCZJZLYLZKBJT-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))C=O)OCCCCCCC7)N5CCNCCCC5CCC7)OC=O)cccccc6)OC)))OC

Functional groups:
cC(=O)OC, cOC, CN(C)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000058, MSBNK-RIKEN_NPDepo-NGA01557, MSBNK-RIKEN_NPDepo-NGA01558, MSBNK-RIKEN_NPDepo-NGA01559, MSBNK-RIKEN_NPDepo-NGA01560

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2CCN1C2CCC1CC(OC(=O)c1ccccc1)C2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2CCN1C2CCC1CC(OC(O)C1CCCCC1)C2)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C1)C2CCC1C2CCC1CC(CC(C)C1CCCCC1)C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.071

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Chemical structure download