2-[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
PubChem CID: 21636199
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2C2CCC3CC(C4CCCCC4)CC(C)C3C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones, Flavones |
| Deep Smiles | Occcccc6))CCC=O)ccO6)cccc6O))cccO)ccc6ccc=O)cco6)cccc6O)))O))))))))))O))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCC3C3CC(O)C4CCCCC4O3)CC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20O11 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccc(-c3ccccc3-c3cc(=O)c4ccccc4o3)cc21 |
| Inchi Key | BHTPXPOXTZCVMS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hegoflavone a |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 2-[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Exact Mass | 556.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H20O11/c31-13-3-1-12(2-4-13)23-9-22(38)29-26(40-23)11-20(36)27(30(29)39)16-8-18(34)17(33)7-15(16)24-10-21(37)28-19(35)5-14(32)6-25(28)41-24/h1-8,10-11,23,31-36,39H,9H2 |
| Smiles | C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=CC(=C(C=C3C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)C6=CC=C(C=C6)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyathea Spinulosa (Plant) Rel Props:Reference:ISBN:9788185042138