Isosilybin A
PubChem CID: 11059920
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isosilybin A, 142796-21-2, Isosilibinin A, Iso-silybin A, Silybin B2, UNII-HHN3Q9H3DK, HHN3Q9H3DK, (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 2-((2R,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-, (2R,3R)-3,5,7-Trihydroxy-2-((2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one, 7-(4-bromobenzoyl)isosilybin A, Isosilybin A + B, (+)-isosilybin A, Isosilybin A (Standard), ISOSILYBIN A [MI], CHEMBL592676, SCHEMBL20152105, HY-N7043R, DTXSID20453675, CHEBI:205528, HY-N7043, BDBM50526629, AKOS040760487, (2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzo[1,4]dioxin-6-yl]-4-chromanone, DA-64572, MS-28966, XI181096, 1ST166036, CS-0101837, E88732, ISOSILYBIN A (CONSTITUENT OF MILK THISTLE), Q27279939, ISOSILYBIN A (CONSTITUENT OF MILK THISTLE) [DSC], (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one, (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5, 7-trihydroxy-, 4H-1-Benzopyran-4-one 2-[(2R3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodiox |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols, Flavonolignans |
| Deep Smiles | OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O))))))))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonolignans |
| Scaffold Graph Node Level | OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O42713, n.a., P37231, P0DTD1 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)OCC(c2ccccc2)O3)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDQAOULAVFHKBX-HKTJVKLFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.24 |
| Logs | -4.837 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.416 |
| Synonyms | isosilybin a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Isosilybin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.14470562857143 |
| Inchi | InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all