2,3,4,5-tetrahydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
PubChem CID: 21637545
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| Compound Synonyms | SCHEMBL3840745 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2CC(C2CCC3CCCCC3C2)C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccO[C@@H][C@H]Cc6cc%10)O))))O))cccccO)ccc6cc=O)c%11))O)))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC2CCCCC2CC(C2CCC3CCCCC3O2)C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2,3,4,5-tetrahydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O9 |
| Scaffold Graph Node Bond Level | O=c1cc(C2CCc3ccccc3O2)cc2ccccc2c1 |
| Inchi Key | KOXRJHMEFYNYME-VBKZILBWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | theaflagallin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC |
| Compound Name | 2,3,4,5-tetrahydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one |
| Exact Mass | 400.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 400.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)/t14-,20+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C=C(C(=C4O)O)O)O)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 Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729