Dichotosin
PubChem CID: 44257198
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| Compound Synonyms | Dichotosin, CHEBI:166616, LMPK12020272, (3S,4S,6S)-2-(hydroxymethyl)-6-[[(2S)-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]oxy]oxane-3,4,5-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Flavans |
| Deep Smiles | OCCO[C@@H]OcccOC))ccc6CC[C@H]O6)cccccc6))OC))))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4S,6S)-2-(hydroxymethyl)-6-[[(2S)-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]oxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O9 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1 |
| Inchi Key | MPDDNOZYQCUCDA-VXRMHVKASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | dichotosin |
| Esol Class | Soluble |
| Functional Groups | CO, cOC, cO[C@@H](C)OC |
| Compound Name | Dichotosin |
| Exact Mass | 448.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28O9/c1-28-13-5-3-12(4-6-13)16-8-7-15-17(30-16)9-14(29-2)10-18(15)31-23-22(27)21(26)20(25)19(11-24)32-23/h3-6,9-10,16,19-27H,7-8,11H2,1-2H3/t16-,19?,20+,21-,22?,23+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hoppea Dichotoma (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138