Neodiospyrin
PubChem CID: 16072922
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| Compound Synonyms | Neodiospyrin, 33916-25-5, 4,8'-Dihydroxy-2,6'-dimethyl[1,2'-binaphthalene]-1',4',5,8-tetrone, 9CI, 8-hydroxy-5-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione, 8-hydroxy-5-(8-hydroxy-6-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione, 4,8'-Dihydroxy-2,6'-dimethyl(1,2'-binaphthalene)-1',4',5,8-tetrone, 9ci, CHEMBL241392, BDBM93039, DTXSID60581789, CHEBI:172603, DB-262789, 4,8'-Dihydroxy-2,6'-dimethyl-1,2'-binaphthalene-1',4',5,8-tetrone, 4,8'-Dihydroxy-2,6'-dimethyl[1,2'-binaphthalene]-1',4',5,8-tetrone, 8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-6-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 | CC1CC(C2CCCC3C(C)CCC(C)C32)C(C)C2CCCCC12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | CcccO)ccc6)C=O)C=CC6=O))ccC)cccc6C=O)C=CC6=O)))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CC(C2CCCC3C(O)CCC(O)C32)C(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P9WG47 |
| Iupac Name | 8-hydroxy-5-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(c2cccc3c2C(=O)C=CC3=O)C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZAXNDGRDVWTFX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -5.036 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.62 |
| Synonyms | 4,8'-Dihydroxy-2,6'-dimethyl[1,2'-binaphthalene]-1',4',5,8-tetrone, 9ci, neodiospyrin |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1C=CC(=O)cc1, cC1=CC(=O)ccC1=O, cO |
| Compound Name | Neodiospyrin |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.762000457142857 |
| Inchi | InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Reference:ISBN:9788185042145