4,6,12-Trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one
PubChem CID: 10844302
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| Compound Synonyms | 4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC3CC(C4CCCCC4)C(C4CCCCC4C1C1CCCCC1)C32 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | Occcccc6))coccc5-cccO)ccc6CC=O)c%11ccc%15)O)))))cccccc6))O)))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1C2CCCC3OC(C4CCCCC4)C(C4CCCCC4C1C1CCCCC1)C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H18O7 |
| Scaffold Graph Node Bond Level | O=C1c2cccc3oc(-c4ccccc4)c(c23)-c2ccccc2C1c1ccccc1 |
| Inchi Key | HMIFNEKPRFKIQX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | shoreaphenol |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, coc |
| Compound Name | 4,6,12-Trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one |
| Exact Mass | 466.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 466.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H18O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,29-33H |
| Smiles | C1=CC(=CC=C1C2C3=C(C=C(C=C3O)O)C4=C(OC5=CC(=CC(=C54)C2=O)O)C6=CC=C(C=C6)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9788190595216