Summary

IMPPAT Phytochemical identifier: IMPHY012389

Phytochemical name: (3R,10S,16S,19S)-13,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

Synonymous chemical names:
homodestruxin b

External chemical identifiers:
CID:163819

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Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](N(C(=O)C(N(C1=O)C)[C@H](CC)C)C)C)C

InChI:
InChI=1S/C31H53N5O7/c1-10-19(5)25-30(41)35(9)26(20(6)11-2)31(42)34(8)21(7)27(38)32-15-14-24(37)43-23(17-18(3)4)29(40)36-16-12-13-22(36)28(39)33-25/h18-23,25-26H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t19-,20-,21-,22-,23+,25-,26?/m0/s1

InChIKey:
WWALEZSSEHJILM-GNUKRQLOSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@@H]CCCN5C=O)[C@@H]CCC)C)))OC=O)CCNC=O)[C@@H]NC=O)CNC%22=O))C))[C@H]CC))C))))C))C))))))))))))))))))C

Functional groups:
CC(=O)N(C)C, CC(=O)OC, CN(C)C(C)=O, CNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)COC(=O)CCN1

Scaffold Graph/Node level:
OC1CNC(O)CNC(O)CNC(O)C2CCCN2C(O)COC(O)CCN1

Scaffold Graph level:
CC1CCCC(C)CCC(C)C2CCCC2C(C)CCC(C)CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Peptidomimetics

ClassyFire Subclass: Depsipeptides

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Polyketides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides, Depsipeptides

NP-Likeness score: 1.658

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Chemical structure download