Baishouwubenzophenone
PubChem CID: 3082748
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| Compound Synonyms | Baishouwubenzophenone, 115834-34-9, 1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone, DTXSID60151204, Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-, DTXCID2073695, FS-8537, 1-(3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)ethan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Benzophenones |
| Deep Smiles | CC=O)cccccc6O))C=O)ccO)cccc6C))O))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWHLSTXEUJVCHE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -3.704 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.054 |
| Synonyms | baishouwubenzophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC(c)=O, cO |
| Compound Name | Baishouwubenzophenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| 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 | -3.4569847636363633 |
| Inchi | InChI=1S/C16H14O6/c1-7-10(18)5-6-11(19)13(7)16(22)14-12(20)4-3-9(8(2)17)15(14)21/h3-6,18-21H,1-2H3 |
| Smiles | CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)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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FOUND_INto/from Cynanchum Acutum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Aphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cynanchum Ascyrifolium (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cynanchum Extensum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cynanchum Formosanum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Cyphostemma Auriculatum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Dendrobium Aphyllum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Jasminum Auriculatum (Plant) Rel Props:Reference: