Summary

IMPPAT Phytochemical identifier: IMPHY001145

Phytochemical name: Mauritine B

Synonymous chemical names:
mauritine b, mauritinen b

External chemical identifiers:
CID:102353415

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Chemical structure information

SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N/C=Cc1ccc(O2)cc1)C(C)C)N(C)C)C

InChI:
InChI=1S/C35H47N5O5/c1-7-23(4)30(39(5)6)33(42)38-29(22(2)3)35(44)40-20-18-28-31(40)34(43)37-27(21-25-11-9-8-10-12-25)32(41)36-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31H,7,18,20-21H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)/b19-17-/t23-,27-,28-,29-,30-,31-/m0/s1

InChIKey:
WUCBFSOLOVAHQC-QXSALDHOSA-N

DeepSMILES:
CC[C@@H][C@@H]C=O)N[C@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))CC)C)))))NC)C)))C

Functional groups:
CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=CNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 1.525

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Chemical structure download