Colubrinol
PubChem CID: 44559318
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| Compound Synonyms | Colubrinol, CHEMBL444774 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2 |
| Np Classifier Class | Ansa macrolides |
| Deep Smiles | CO[C@@H]/C=C/C=CC)/CO)cccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)[C@@H]NC=O)CC)C)))C))C)))))))C)))Cl |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-15,21-dihydroxy-12,20-dimethoxy-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 | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H50ClN3O11 |
| Scaffold Graph Node Bond Level | O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 |
| Inchi Key | CJFMMFRLGXTVGK-CLIJUWRQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | colubrinol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C=C/C, CC(=O)N(C)C, CO, 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 | Colubrinol |
| Exact Mass | 735.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 735.313 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 736.2 |
| 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/C36H50ClN3O11/c1-18(2)32(43)39(7)21(5)33(44)50-27-16-28(41)40(8)23-14-22(15-24(47-9)29(23)37)30(42)19(3)12-11-13-26(48-10)36(46)17-25(49-34(45)38-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,42,46H,16-17H2,1-10H3,(H,38,45)/b13-11+,19-12+/t20-,21+,25+,26-,27+,30?,31+,35+,36+/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)O)\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:9788172360818