Summary

IMPPAT Phytochemical identifier: IMPHY014274

Phytochemical name: 3,4,6,7-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol

Synonymous chemical names:
14-hydroxyiso-tylocrebrine, 14-hydroxyisotylocrebrine

External chemical identifiers:
CID:13942807

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)c1CN3CCCC3C(c1c1c2c(OC)c(OC)cc1)O

InChI:
InChI=1S/C24H27NO5/c1-27-18-8-7-13-21-16(12-25-9-5-6-17(25)23(21)26)14-10-19(28-2)20(29-3)11-15(14)22(13)24(18)30-4/h7-8,10-11,17,23,26H,5-6,9,12H2,1-4H3

InChIKey:
MGVIWPMJQXPEDE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))cCNCCCC5Cc9cc%13cOC))cOC))cc6)))))))O

Functional groups:
CN(C)C, 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: 1.111

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Chemical structure download