Diospyrin
PubChem CID: 308140
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Diospyrin, Euclein, 28164-57-0, UNII-O0IQZ8B2R7, O0IQZ8B2R7, CCRIS 7335, NSC 208730, NSC-208730, BRN 1297556, 5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione, CHEBI:4633, DTXSID30182429, 1',5-Dihydroxy-3',7-dimethyl-(2,2'-binaphthalene)-1,4,5',8'-tetrone, [2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',5-dihydroxy-3',7-dimethyl-, (2,2'-BINAPHTHALENE)-1,4,5',8'-TETRONE, 1',5-DIHYDROXY-3',7-DIMETHYL-, 1',5-dihydroxy-3',7-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone, 3-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol, 3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol, Diospyrin (7CI), CHEMBL242550, SCHEMBL24684659, BDBM93038, DTXCID90104920, NSC208730, NSC787057, NSC-787057, 5,5'-Dihydroxy 7,7'-binaphthoquinone, Q27106425, [2,4,5',8'-tetrone, 1',5-dihydroxy-3',7-dimethyl-, 5-hydroxy-2-(1-hydroxy-3-methyl-5,8-dioxo-2-naphthyl)-7-methyl-naphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CC(C3CC(C)C4CCCCC4C3C)CCC12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | CcccO)ccc6)C=O)C=CC6=O)))ccC)cccc6O))C=O)C=CC6=O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CC(C3CC(O)C4CCCCC4C3O)CCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P9WG47 |
| Iupac Name | 5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2cc(C3=CC(=O)c4ccccc4C3=O)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRFTYMHHWSAKSK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -5.783 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.443 |
| Synonyms | diospyrin |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1C=CC(=O)cc1, cC1=CC(=O)ccC1=O, cO |
| Compound Name | Diospyrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.3 |
| 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 | -4.762000457142857 |
| Inchi | InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=CC4=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Chloroxylon (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Diospyros Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Diospyros Sylvatica (Plant) Rel Props:Reference:ISBN:9770972795006