Aspidinol
PubChem CID: 122841
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| Compound Synonyms | Aspidinol, Aspidinol B, 519-40-4, aspidinol-B, 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one, UNII-6BW75I6CNC, 2',6'-Dihydroxy-4'-methoxy-3'-methylbutyrophenone, 6BW75I6CNC, ASPIDINOL [MI], CHEBI:2884, CHEMBL214690, 1-(2,6-Dihydroxy-4-methoxy-3-methylphenyl)-1-butanone, Butyrophenone, 2',6'-dihydroxy-4'-methoxy-3'-methyl-, 4-BUTYRYL-2-METHYLPHLOROGLUCINOL-1-METHYL ETHER, 1-(2,6-dihydroxy-4-methoxy-3-methyl-phenyl)butan-1-one, 1-Butanone, 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-, 4-BUTYRYL-3,5-DIHYDROXY-1-METHOXY-2-METHYLBENZENE, AC1L3VD6, AC1Q5D4W, 4-butyryl-2-methylphloroglucinol 1-methyl ether, starbld0003668, SCHEMBL154937, DTXSID70966225, BDBM50191688, NS00094529, Q27105863 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | CCCC=O)ccO)cccc6O))C))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P49327 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT865 |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJRJTYFSORWKBE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.445 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.766 |
| Synonyms | aspidinol |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Aspidinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| 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 | -2.888187199999999 |
| Inchi | InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Athyrium Filix-Femina (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dryopteris Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dryopteris Filix- (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dryopteris Marginata (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all