2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 11972378
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@@H]OcccOC))ccc6c=O)cco6)cccccc6OC)))OC))))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPQXLPYIRAWACL-PKPXASJOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.804 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.278 |
| Synonyms | andrographidine d |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 520.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.9346194000000008 |
| Inchi | InChI=1S/C25H28O12/c1-31-13-7-5-6-11(22(13)33-3)14-8-12(27)18-15(9-16(32-2)23(34-4)24(18)35-14)36-25-21(30)20(29)19(28)17(10-26)37-25/h5-9,17,19-21,25-26,28-30H,10H2,1-4H3/t17-,19-,20+,21-,25-/m1/s1 |
| Smiles | COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC |
| Nring | 4.0 |
| 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 Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all