Summary

IMPPAT Phytochemical identifier: IMPHY005411

Phytochemical name: Tylophorinidine

Synonymous chemical names:
tylophorinidine

External chemical identifiers:
CID:161749, ChEMBL:CHEMBL250854, SureChEMBL:SCHEMBL19534276

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Chemical structure information

SMILES:
COc1ccc2c(c1)c1cc(O)c(cc1c1c2[C@H](O)[C@@H]2CCCN2C1)OC

InChI:
InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1

InChIKey:
CMFIDYCYVJWPPL-PGRDOPGGSA-N

DeepSMILES:
COcccccc6)cccO)ccc6cc%10[C@H]O)[C@@H]CCCN5C9)))))))))))OC

Functional groups:
CN(C)C, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21

Scaffold Graph level:
C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthroindolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 1.198

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Chemical structure download