Maesol
PubChem CID: 128958
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Maesol, 119766-98-2, 5-[12-(3-hydroxy-5-methoxy-4-methylphenyl)dodecyl]-3-methoxy-2-methylphenol, DTXSID00152578, 1,12-Bis(3,3'-dihydroxy-4,4'-dimethyl-5,5'-dimethoxyphenyl)dodecane, Phenol, 3,3'-(1,12-dodecanediyl)bis(5-methoxy-6-methyl-, DTXCID6075069, AKOS040752914, 1,12-bis(3-hydroxy-5-methoxy-4-methylphenyl)dodecane, Phenol, 3,3'-(1,12-dodecanediyl)bis(5-methoxy-6-methyl) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCC1CCCCC1)CCCCCC1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | COcccCCCCCCCCCCCCcccO)ccc6)OC)))C)))))))))))))))))ccc6C))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C(CCCCCCC1CCCCC1)CCCCCC1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[12-(3-hydroxy-5-methoxy-4-methylphenyl)dodecyl]-3-methoxy-2-methylphenol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCCCCCCCCCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZERGSFDWJKBKBQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.309 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.772 |
| Synonyms | maesol |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | Maesol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 442.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.8694679999999995 |
| Inchi | InChI=1S/C28H42O4/c1-21-25(29)17-23(19-27(21)31-3)15-13-11-9-7-5-6-8-10-12-14-16-24-18-26(30)22(2)28(20-24)32-4/h17-20,29-30H,5-16H2,1-4H3 |
| Smiles | CC1=C(C=C(C=C1OC)CCCCCCCCCCCCC2=CC(=C(C(=C2)OC)C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Maesa Indica (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all