Summary

IMPPAT Phytochemical identifier: IMPHY002687

Phytochemical name: angustilobine B, (rac)-

Synonymous chemical names:
angustilobine b

External chemical identifiers:
CID:13891905, ChEBI:70511

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Chemical structure information

SMILES:
COC(=O)C12COCC=C3C1CCN(C3)Cc1c2[nH]c2c1cccc2

InChI:
InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3

InChIKey:
IFPNVCKONQNHIZ-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCOCC=CC7CCNC6)Ccc%13[nH]cc5cccc6

Functional groups:
CC=C(C)C, CN(C)C, COC, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CN3CCC2C(COC1)c1[nH]c2ccccc2c1C3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3COCCC4CN(CCC43)CC21

Scaffold Graph level:
C1CCC2C3CCC(CC3C1)CC1C3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vallesaman alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.46

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Chemical structure download