2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-D-gulopyranoside
PubChem CID: 22524218
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| Compound Synonyms | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-D-gulopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccOC))cccc6O))c=O)cco6)cccccc6)O))O))))))O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O12 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | NVZCGVLCUJLTSA-CTQDKRGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | eupatolin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-D-gulopyranoside |
| Exact Mass | 492.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.4 |
| 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 |
| Inchi | InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15+,18-,19-,23+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)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 Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Rudbeckia Bicolor (Plant) Rel Props:Reference:ISBN:9788185042145