Summary

IMPPAT Phytochemical identifier: IMPHY009074

Phytochemical name: Tyloindicine B

Synonymous chemical names:
tyloindicine b

External chemical identifiers:
CID:101831586, ZINC:ZINC000014824724

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Chemical structure information

SMILES:
COc1ccc(cc1O)C1=C(CN2[C@@](C1)(C)CCC2)c1cccc(c1)OC(=O)C

InChI:
InChI=1S/C24H27NO4/c1-16(26)29-19-7-4-6-17(12-19)21-15-25-11-5-10-24(25,2)14-20(21)18-8-9-23(28-3)22(27)13-18/h4,6-9,12-13,27H,5,10-11,14-15H2,1-3H3/t24-/m0/s1

InChIKey:
NXAUETMHJIPRPU-DEOSSOPVSA-N

DeepSMILES:
COcccccc6O)))C=CCN[C@@]C6)C)CCC5))))))cccccc6)OC=O)C

Functional groups:
CN(C)C, cC(C)=C(c)C, cO, cOC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2=C(c3ccccc3)CN3CCCC3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.525

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Chemical structure download