Summary

IMPPAT Phytochemical identifier: IMPHY010522

Phytochemical name: (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-meth

Synonymous chemical names:
mauritine d, mauritinen d

External chemical identifiers:
CID:102146051

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Chemical structure information

SMILES:
CC[C@H]([C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)N(C)C)CC(C)C)Oc2ccc(/C=CNC1=O)cc2)C

InChI:
InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22+,25+,26+,27+,28+,29+/m1/s1

InChIKey:
AOJOFALXLFIDNA-LPAABWEISA-N

DeepSMILES:
CC[C@H][C@@H]NC=O)[C@@H][C@H]CCN5C=O)[C@@H]NC=O)[C@H][C@H]CC))C))NC)C)))))CCC)C))))))))Occcc/C=CNC%14=O)))))cc6))))))))))))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=C1CNC(=O)C2NCCC2Oc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C2NCCC2OC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1

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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: 1.752

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Chemical structure download