Diospyrol
PubChem CID: 28681
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| Compound Synonyms | Diospyrol, 17667-23-1, GR0O6J59FD, NSC 294435, BRN 2064741, UNII-GR0O6J59FD, NSC-294435, 2-(1,8-dihydroxy-6-methylnaphthalen-2-yl)-6-methylnaphthalene-1,8-diol, 6,6'-Dimethyl-(2,2'-binaphthalene)-1,1',8,8'-tetrol, DTXSID30170169, (2,2'-BINAPHTHALENE)-1,1'-8,8'-TETROL, 6,6'-DIMETHYL-, 4-06-00-07839 (Beilstein Handbook Reference), 6,6'-DIMETHYL(2,2'-BINAPHTHALENE)-1,1',8,8'-TETROL, (2,2'-BINAPHTHALENE)-1,1',8,8'-TETROL, 6,6'-DIMETHYL-, DTXCID5092660, SCHEMBL18068457, NSC294435, 6,6'-dimethyl-2,2'-binaphthalene-1,1',8,8'-tetrol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | Bisnaphthalenes |
| Deep Smiles | CcccO)ccc6)cccc6O))cccccc6O))cO)ccc6)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Classyfire Subclass | Naphthols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,8-dihydroxy-6-methylnaphthalen-2-yl)-6-methylnaphthalene-1,8-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O4 |
| Scaffold Graph Node Bond Level | c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATGBDIJBTXFUFY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.418 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.319 |
| Synonyms | diospyrol |
| Esol Class | Poorly soluble |
| Functional Groups | cO |
| Compound Name | Diospyrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.4 |
| 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 | -6.560599169230769 |
| Inchi | InChI=1S/C22H18O4/c1-11-7-13-3-5-15(21(25)19(13)17(23)9-11)16-6-4-14-8-12(2)10-18(24)20(14)22(16)26/h3-10,23-26H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4O)C)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 Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Diospyros Mollis (Plant) Rel Props:Reference:ISBN:9788172360481