Malabaricone A
PubChem CID: 324062
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| Compound Synonyms | MALABARICONE A, 63335-23-9, 1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one, 1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone, Malabaricone-A, Malabaricon-A, SCHEMBL9117944, CHEMBL1254269, DTXSID70314727, IAXIHKJASWPASP-UHFFFAOYSA-N, HY-N9973, BDBM50182487, NSC287966, AKOS040763673, FS-8540, NSC 287966, NSC-287966, Phen-1,3-diol, 2-[9-phennonanoyl]-, XM172958, DB-290561, CS-0227073, 1-(2,6-dihydroxyphenyl)-9-phenyl-nonan-1-one, 1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | O=CccO)cccc6O)))))))CCCCCCCCcccccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCCCCCCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P81908, P22303, P00690, P02769, Q86VZ5, Q8NHU3 |
| Iupac Name | 1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT204 |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O3 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCCCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAXIHKJASWPASP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.638 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.34 |
| Synonyms | malabaricone a |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Malabaricone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.605903199999999 |
| Inchi | InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2 |
| Smiles | C1=CC=C(C=C1)CCCCCCCCC(=O)C2=C(C=CC=C2O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Aromatic polyketides |
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