Homodestruxin B
PubChem CID: 163819
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| Compound Synonyms | Homodestruxin B, Homo-destruxin B, 110538-19-7, (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, DTXSID40911727, Destruxin B, 3-(N-methyl-L-isoleucine)-, 3,6-Di(butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methylpropyl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CCC(C)C2CCCC2C(C)CCC(C)CCC(C)CC1 |
| Np Classifier Class | Cyclic peptides, Depsipeptides |
| Deep Smiles | 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 |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC1CNC(O)CNC(O)CNC(O)C2CCCN2C(O)COC(O)CCN1 |
| Classyfire Subclass | Depsipeptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac 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 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H53N5O7 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)COC(=O)CCN1 |
| Inchi Key | WWALEZSSEHJILM-GNUKRQLOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | homodestruxin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CC(=O)OC, CN(C)C(C)=O, CNC(C)=O |
| Compound Name | Homodestruxin B |
| Exact Mass | 607.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 607.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 607.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N(C(C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(C)C)C)C)[C@@H](C)CC)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
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