Isodiospyrin
PubChem CID: 99298
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| Compound Synonyms | ISODIOSPYRIN, 20175-84-2, Isoldiospyrin, rac-Isodiospyrin, 89475-33-2, 5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione, NSC208731, CHEBI:6002, [1,2'-Binaphthalene]-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (-)-, 5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione, [1,2'-Binaphthalene]-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (R)- (8CI), (1R)-1',4-Dihydroxy-2,3'-dimethyl[1,2'-binaphthalene]-5,5',8,8'-tetrone, (-)-Isodiospyrin, (1,2'-Binaphthalene)-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (-)-, NSC 208731, CHEMBL1992900, BDBM93040, DTXSID90174007, OEEOHKZVBKYMBA-UHFFFAOYSA-N, HY-N3488, PDA47533, AKOS030533948, FS-9529, NSC-208731, DA-64533, NCI60_001744, CS-0024366, Q27106975, [1,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (-)-, 1',4-dihydroxy-2,3'-dimethyl-(1,2'-binaphthalene)-5,5',8,8'-tetrone, [1,2'-Binaphthalene]-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (1R)-, 1',4-Dihydroxy-2,3'-dimethyl[1,2'-binaphthalene]-5,5',8,8'-tetrone, NSC 208731 |
|---|---|
| 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(C3CCCC4C(C)CCC(C)C43)CCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CC=O)cc6ccC)cc6O))ccC)cccc6C=O)C=CC6=O)))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CC(C3CCCC4C(O)CCC(O)C43)CCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P9WG47 |
| Iupac Name | 5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-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(-c3cccc4c3C(=O)C=CC4=O)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEEOHKZVBKYMBA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -5.454 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.562 |
| Synonyms | isodiospyrin |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1C=CC(=O)cc1, cO |
| Compound Name | Isodiospyrin |
| 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 | -4.755700457142857 |
| Inchi | InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3 |
| Smiles | CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)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 Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Diospyros Chloroxylon (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Diospyros Montana (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Diospyros Sylvatica (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Diospyros Virginiana (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Gynostemma Yixingense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all