Summary

IMPPAT Phytochemical identifier: IMPHY008283

Phytochemical name: Hecubine

Synonymous chemical names:
hecubine, n-methyl-voaphylline (hecubine)

External chemical identifiers:
CID:11438319, ZINC:ZINC000139159090

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Chemical structure information

SMILES:
CC[C@]12CCc3c(CCN(C1)C[C@@H]1[C@H]2O1)c1c(n3C)cccc1

InChI:
InChI=1S/C20H26N2O/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18-19(20)23-18/h4-7,18-19H,3,8-13H2,1-2H3/t18-,19-,20+/m1/s1

InChIKey:
XUDAGNVXWJRKJD-AQNXPRMDSA-N

DeepSMILES:
CC[C@]CCccCCNC9)C[C@@H][C@H]%11O3)))))))ccn5C))cccc6

Functional groups:
CN(C)C, C[C@H]1O[C@H]1C, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CCC1CN(CC3)CC2OC12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CN(CCC12)CC1OC31

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CC(CCC12)CC1CC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Quebrachamine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.259

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Chemical structure download