(2E)-5-hydroxy-2-(5-hydroxy-4-methoxy-7-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-7-methylnaphthalen-1-one
PubChem CID: 11200524
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| Compound Synonyms | SCHEMBL11919735, SCHEMBL18537839 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1C |
| Np Classifier Class | Bisnaphthalenes |
| Deep Smiles | COC=C/C=C/C=COC))ccC/6=O))cccc6O)))C))))))))/C=O)cc6cO)ccc6)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2CCC1C1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-5-hydroxy-2-(5-hydroxy-4-methoxy-7-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-7-methylnaphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H20O6 |
| Scaffold Graph Node Bond Level | O=C1C(=C2C=Cc3ccccc3C2=O)C=Cc2ccccc21 |
| Inchi Key | HVSMANGMDQFHLH-BUHFOSPRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | diosindigo b |
| Esol Class | Moderately soluble |
| Functional Groups | COC1=C/C(=C2/C=C(OC)ccC2=O)C(=O)cc1, cO |
| Compound Name | (2E)-5-hydroxy-2-(5-hydroxy-4-methoxy-7-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-7-methylnaphthalen-1-one |
| Exact Mass | 404.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H20O6/c1-11-5-15-21(17(25)7-11)19(29-3)9-13(23(15)27)14-10-20(30-4)22-16(24(14)28)6-12(2)8-18(22)26/h5-10,25-26H,1-4H3/b14-13+ |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C/C(=C\3/C=C(C4=C(C3=O)C=C(C=C4O)C)OC)/C2=O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Melanoxylon (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114