Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016804

Phytochemical name: Tyloindicine C

Synonymous chemical names:
Tyloindicine C, tyloindicine c

External chemical identifiers:
CID:CID_101833781

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Chemical structure information

SMILES:
COc1cc2c3CN4CCCC4[C@H](c3c3c(c2cc1O)c(O)c(cc3)OC)C

InChI:
InChI=1S/C23H25NO4/c1-12-17-5-4-8-24(17)11-16-14-10-20(28-3)18(25)9-15(14)22-13(21(12)16)6-7-19(27-2)23(22)26/h6-7,9-10,12,17,25-26H,4-5,8,11H2,1-3H3/t12-,17?/m1/s1

InChIKey:
ASWCGGYYDPIGTF-MTATWXBHSA-N

DeepSMILES:
COccccCNCCCC5[C@H]c9ccc%13cc%17O))))cO)ccc6))OC)))))))C

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

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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, Tyrosine alkaloids

NP Classifier Class: Indolizidine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.221

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Chemical structure download