Summary

IMPPAT Phytochemical identifier: IMPHY012775

Phytochemical name: Vertine

Synonymous chemical names:
vertine

External chemical identifiers:
CID:5315204, ChEMBL:CHEMBL1173218, ChEBI:3929, ZINC:ZINC000005371559, FDASRS:OR77C8W8TA, SureChEMBL:SCHEMBL1119034, MolPort-046-856-592

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Chemical structure information

SMILES:
COc1cc2-c3cc(/C=CC(=O)O[C@@H]4C[C@@H](c2cc1OC)N1CCCC[C@@H]1C4)ccc3O

InChI:
InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1

InChIKey:
WCZWUYYJZVBKDZ-VMSBZHFZSA-N

DeepSMILES:
COccc-ccc/C=CC=O)O[C@@H]C[C@@H]c%12cc%16OC)))))NCCCC[C@@H]6C%10))))))))))))))ccc6O

Functional groups:
CN(C)C, c/C=CC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1

Scaffold Graph/Node level:
OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1

Scaffold Graph level:
CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.903

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Chemical structure download