Neoastilbin
PubChem CID: 442437
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| Compound Synonyms | Neoastilbin, 54081-47-9, NEOSMITILBIN, Isoastilbin, (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one, CHEBI:27669, (2S,3S)-dihydroquercetin 3-O-alpha-L-rhamnoside, (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside, 54081-48-0, (2S,3S)-Taxifolin 3-rhamnoside, MLS002473045, SCHEMBL5575049, CHEMBL1314522, DTXSID20331828, HMS2218C14, HY-N5115, AKOS015896748, FN74536, DA-66028, MS-28163, SMR001397149, CS-0032430, C09803, E80770, Q27103250, (2S,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P07237, O94925, Q9HC16, Q13526, P11308 |
| Iupac Name | (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT1356 |
| Xlogp | 0.4 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZROGCCBNZBKLEL-MFSALPCASA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.034 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.371 |
| Compound Name | Neoastilbin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6237552 |
| Inchi | InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Folkersii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helenium Arizonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all