Summary

IMPPAT Phytochemical identifier: IMPHY011374

Phytochemical name: Belladonnine

Synonymous chemical names:
belladonnine

External chemical identifiers:
CID:442995, ChEBI:3006

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Chemical structure information

SMILES:
CN1C2CCC1CC(C2)OC(=O)[C@H]1CC[C@](c2c1cccc2)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1

InChI:
InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1

InChIKey:
GERIGMSHTUAXSI-KZYONXTKSA-N

DeepSMILES:
CNCCCC5CCC7)OC=O)[C@H]CC[C@]cc6cccc6))))))C=O)OCCCCCCC7)N5C))))))))))cccccc6

Functional groups:
CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2)C1CCC(C(=O)OC2CC3CCC(C2)N3)(c2ccccc2)c2ccccc21

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2)C1CCC(C2CCCCC2)(C(O)OC2CC3CCC(C2)N3)C2CCCCC12

Scaffold Graph level:
CC(CC1CC2CCC(C2)C1)C1CCC(C(C)CC2CC3CCC(C3)C2)(C2CCCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthalenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.79

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Chemical structure download