Summary

IMPPAT Phytochemical identifier: IMPHY001147

Phytochemical name: (15S,17R)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-17-ol

Synonymous chemical names:
velbanamine

External chemical identifiers:
CID:102399433, ZINC:ZINC000005664250

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Chemical structure information

SMILES:
CC[C@@]1(O)C[C@@H]2CCc3c(CCN(C1)C2)c1c([nH]3)cccc1

InChI:
InChI=1S/C19H26N2O/c1-2-19(22)11-14-7-8-18-16(9-10-21(12-14)13-19)15-5-3-4-6-17(15)20-18/h3-6,14,20,22H,2,7-13H2,1H3/t14-,19+/m0/s1

InChIKey:
LVAFECUUEHXVBF-IFXJQAMLSA-N

DeepSMILES:
CC[C@@]O)C[C@@H]CCccCCNC%11)C9))))cc[nH]5)cccc6

Functional groups:
CN(C)C, CO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CCC1CCCN(CC3)C1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN(CCC12)C3

Scaffold Graph level:
C1CC2CCC3CC4CCCCC4C3CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids, Iboga type

NP-Likeness score: 0.527

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Chemical structure download