Malabaricone B
PubChem CID: 163001
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| Compound Synonyms | Malabaricone B, 63335-24-0, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one, DTXSID80212720, NSC630196, NSC 287967, 1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)-, 1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone, Malabaricon-B, 1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone, 1-(2,6-Dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one, NSC 287967, NSC 630196, CHEMBL489354, DTXCID10135211, HY-N8517, BDBM50182486, NSC287967, AKOS040763674, NSC-287967, NSC-630196, DA-65204, MS-25245, XM172957, CS-0145502, E88737 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | Occcccc6))CCCCCCCCC=O)ccO)cccc6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCCCCCCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P81908, P22303, P62575, P00690, P02769, Q86VZ5, Q8NHU3 |
| Iupac Name | 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT204 |
| Xlogp | 6.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O4 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCCCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOAPDMKKECXPHX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.367 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.136 |
| Synonyms | malabaricone b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Malabaricone B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.469797 |
| Inchi | InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2 |
| Smiles | C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
| Np Classifier Superclass | Aromatic polyketides |
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