Malyngamide M
PubChem CID: 10623415
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| Compound Synonyms | malyngamide M, (E,7S)-N-[(E)-3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide, (E,7S)-N-((E)-3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-enyl)-7-methoxy-N-methyltetradec-4-enamide, CHEMBL495850, CHEBI:216797, DTXSID901047347, (S,E)-N-((E)-3-chloro-2-(2-hydroxy-3-methylphenyl)allyl)-7-methoxy-N-methyltetradec-4-enamide, 200716-67-2 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E,7S)-N-[(E)-3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C26H40ClNO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONLRPLDTZJYMBK-MHZFXPHZSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -5.226 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.419 |
| Compound Name | Malyngamide M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.27 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 450.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.152816406451613 |
| Inchi | InChI=1S/C26H40ClNO3/c1-5-6-7-8-10-15-23(31-4)16-11-9-12-18-25(29)28(3)20-22(19-27)24-17-13-14-21(2)26(24)30/h9,11,13-14,17,19,23,30H,5-8,10,12,15-16,18,20H2,1-4H3/b11-9+,22-19-/t23-/m0/s1 |
| Smiles | CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/C1=CC=CC(=C1O)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Luvunga Eleutherandra (Plant) Rel Props:Source_db:npass_chem_all