10-Epitrewiasine
PubChem CID: 44559316
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| Compound Synonyms | 10-epitrewiasine, CHEMBL510998 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 |
| Np Classifier Class | Ansa macrolides |
| Deep Smiles | COC/C=C/C=C/[C@H]OC))[C@]O)NC=O)O[C@@H]C6)[C@H][C@H][C@@][C@H]CC=O)Nccc%21ccOC))c6Cl)))))))C))))OC=O)[C@@H]NC=O)CC)C)))C))C)))))C)O3)))C)))))))))))/C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H52ClN3O11 |
| Scaffold Graph Node Bond Level | O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 |
| Inchi Key | GNTFDQQBHGBGMN-SVKFYDQHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | epitrewiasine, 10- |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C=C/C, CC(=O)N(C)C, COC, COC(C)=O, C[C@@]1(C)O[C@H]1C, C[C@@]1(O)CCOC(=O)N1, cCl, cN(C)C(C)=O, cOC |
| Compound Name | 10-Epitrewiasine |
| Exact Mass | 749.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 749.329 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 750.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H52ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,19,21-22,26-28,31-32,46H,17-18H2,1-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26+,27+,28+,31?,32+,36+,37+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@]([C@H](/C=C/C=C(/C(C3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C(C)C)C)OC)\C)OC)(NC(=O)O2)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Macrolides |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Repandus (Plant) Rel Props:Reference:ISBN:9788185042114