Isosilybin
PubChem CID: 3085830
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| Compound Synonyms | Isosilybin, 72581-71-6, Isosilybinin, Silymarin (Silybin B), 3,5,7-Trihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one, 3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, 3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, CHEBI:80744, Isosilybin?, 3,5,7-trihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydrochromen-4-one, 3,5,7-trihydroxy-2-(2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-1-benzopyran-4-one, CID 21723007, SCHEMBL972938, CHEMBL5308485, HMS3651O20, (2R,3R)-3,5,7-trihydroxy-2-(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-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one, BCP13563, s2358, AKOS015902478, CCG-269566, 3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-1-benzopyran-4-one, BS-49236, SW219354-1, BRD-A06629414-001-02-3, BRD-A06629414-001-03-1, 42110-65-6, 4H-1-Benzopyran-4-one,2-[(2S,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)- |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Description | Constituent of Silybum marianum (milk thistle). Isosilybin is found in coffee and coffee products and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonolignans |
| Xlogp | 2.4 |
| Superclass | Lignans, neolignans and related compounds |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDQAOULAVFHKBX-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.792 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.524 |
| Synonyms | Isosilybin |
| Substituent Name | Flavonolignan, Hydroxyflavonoid, Flavanonol, Flavanone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 3-hydroxyflavonoid, Phenylbenzodioxane, 2-phenylbenzo-1,4-dioxane, Flavan, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Benzodioxane, Benzo-p-dioxin, Benzo-1,4-dioxane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Para-dioxin, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Isosilybin |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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 |
| Smiles | COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonolignans |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all