Summary

IMPPAT Phytochemical identifier: IMPHY000359

Phytochemical name: Apocavidine

Synonymous chemical names:
apocavidine

External chemical identifiers:
CID:102101460

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Chemical structure information

SMILES:
COc1cc2CCN3[C@H](c2cc1O)C(C)c1c(C3)c2OCOc2cc1

InChI:
InChI=1S/C20H21NO4/c1-11-13-3-4-17-20(25-10-24-17)15(13)9-21-6-5-12-7-18(23-2)16(22)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11?,19-/m0/s1

InChIKey:
ZZLZJSUGMWPIBU-OWRIGNJKSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))CC)ccC6)cOCOc5cc9

Functional groups:
CN(C)C, c1cOCO1, cO, 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: 1.55

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Chemical structure download