Summary

IMPPAT Phytochemical identifier: IMPHY009444

Phytochemical name: Cavidine

Synonymous chemical names:
cavidine, dehydrocavidine

External chemical identifiers:
CID:193148, ChEMBL:CHEMBL453544, ZINC:ZINC000031539059

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN1[C@@H]2[C@@H](C)c2c(C1)c1OCOc1cc2

InChI:
InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1

InChIKey:
JTZZGWPIBBTYNE-FKIZINRSSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@@H]6[C@@H]C)ccC6)cOCOc5cc9

Functional groups:
CN(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 1.203

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Chemical structure download