Summary

IMPPAT Phytochemical identifier: IMPHY012534

Phytochemical name: Borreverine

Synonymous chemical names:
borreverine

External chemical identifiers:
CID:442020, ChEMBL:CHEMBL4163038, ChEBI:3156, ZINC:ZINC000004097888

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Chemical structure information

SMILES:
CNCCc1c2ccccc2[nH]c1[C@@H]1[C@@H]2[C@@H]([C@@]34[C@]1(CCN4C)c1ccccc1N3)C=C(CC2(C)C)C

InChI:
InChI=1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/m0/s1

InChIKey:
PHMBUGRSZKDHNS-QGEDZZHQSA-N

DeepSMILES:
CNCCccccccc6[nH]c9[C@@H][C@@H][C@@H][C@][C@]5CCN5C))))cccccc6N9)))))))))C=CCC6C)C)))C

Functional groups:
CC(C)=CC, CNC, cN[C@](C)(C)N(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(CC1)C(c1cc3ccccc3[nH]1)C13CCNC21Nc1ccccc13

Scaffold Graph/Node level:
C1CCC2NC(C3C4CCCCC4C45NCCC34C3CCCCC3N5)CC2C1

Scaffold Graph level:
C1CCC2CC(C3C4CCCCC4C45CCCC34C3CCCCC3C5)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyrroloindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.381

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Chemical structure download