Maesanin
PubChem CID: 5384838
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| Compound Synonyms | Maesanin, 82380-21-0, 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-(10-pentadecenyl)-, (Z)-, Synthetic Maesanin, NSC633676, 2-hydroxy-5-methoxy-3-((Z)-pentadec-10-enyl)cyclohexa-2,5-diene-1,4-dione, CHEMBL14251, Maesanin from Maesa Lanceolata, SCHEMBL5179329, NSC367310, AKOS040752913, NSC-367310, NSC-633676 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Aromatic polyketides with side chains |
| Deep Smiles | CCCC/C=CCCCCCCCCCC=CO)C=O)C=CC6=O))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVHQJXPRVZBEFP-SREVYHEPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.838 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.973 |
| Synonyms | maesanin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, COC1=CC(=O)C(O)=C(C)C1=O |
| Compound Name | Maesanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.5547124000000005 |
| Inchi | InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3/b7-6- |
| Smiles | CCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all