Flavoyadorinin A
PubChem CID: 5491385
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| Compound Synonyms | Flavoyadorinin A, Rhamnazin 3-O-beta-D-glucopyranoside, 20486-38-8, DTXSID40174456, 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, rhamnazin-3-O-b-D-glucoside, CHEMBL563399, DTXCID9096947 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C23H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NULDUMWEBSEHPR-LNNZMUSMSA-N |
| Fcsp3 | 0.3478260869565217 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Flavoyadorinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.127 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 492.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.106270314285715 |
| Inchi | InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23+/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nervilia Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all