Silybin
PubChem CID: 31553
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| Compound Synonyms | silibinin, Silybin, 22888-70-6, Silybin A, Silibinin A, Silymarin I, Flavobin, Silibinine, SILYMARIN, Silliver, Silybine, Silymarine I, Silibinina, Silibininum, Flavobin Spofa, Silibinin [INN], silybinin, Silibinine [INN-French], Silibininum [INN-Latin], Silibinina [INN-Spanish], 7C3MT, Silymarine, 36804-17-8, EINECS 245-302-5, Silibinin (INN), Silibin, NSC 651520, UNII-33X338MNE4, CCRIS 9378, CHEBI:9144, DTXSID8026018, SILYBIN A [MI], (2R,3R)-3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one, (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, NSC-651520, ( inverted exclamation markA)-SILYBIN, DTXCID106018, 33X338MNE4, NSC651520, 1265089-69-7, 802918-57-6, NCGC00091057-01, Silibinine (INN-French), Silibininum (INN-Latin), SILYBIN (USP-RS), SILYBIN [USP-RS], Silibinina (INN-Spanish), SILIBININ (MART.), SILIBININ [MART.], (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one, (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R*,3R*)))-, 4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-(2alpha,3beta,6(2R*,3R*)))-, 4H-1-Benzopyran-4-one,2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-, durasilymarin, Ardeyhepan, Cefasilymarin, Heparsyx, Heplant, Lagosa, legalon forte, HepaBesch, hepa-loges, Alepa-forte, Hepar-Pasc, MFCD00872186, Silybin (7CI), Hepa-Merz Sil, (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one, 2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxobenzopyran-2-yl)benzodioxin, 4H-1-Benzopyran-4-one, 2-((2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-, CAS-22888-70-6, Silibinin a-silibinin b mixt., UNII-4RKY41TBTF, Silybin, Silibinin A, Silymarin I, (2R)-3,5,7-trihydroxy-2-((2R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydrochromen-4-one, (2R)-3,5,7-trihydroxy-2-[(2R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, (2R,3R)-3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(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-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-, 65666-07-1, Legalon (TN), Silibinin (Silybin), Silybin A (Standard), SILYBIN [INCI], SILYBIN [MI], Spectrum2_001694, Spectrum3_001132, Spectrum4_001978, Spectrum5_001893, SILIBININ [WHO-DD], BSPBio_002623, KBioGR_002481, MLS001304057, SCHEMBL324884, SPECTRUM1505256, SPBio_001648, CHEMBL431701, MEGxp0_001301, GTPL12449, KBio3_002123, HMS1922P05, HMS2232P03, 2-[2R,3R-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2R,3R-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydrochromen-4-one, 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, MSK40325, Tox21_111070, Tox21_200755, BDBM50084982, CCG-38779, HY-13748R, MFCD03225424, s2357, AKOS004119918, Tox21_111070_1, DB09298, DS-9661, SDCCGMLS-0066916.P001, SMP2_000323, NCGC00091057-02, NCGC00091057-03, NCGC00091057-05, NCGC00258309-01, Silybin A (constituent of milk thistle), 3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone, 4H-1-Benzopyran-4-one, 2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-2,3-dihydro-3,5,7-trihydroxy-, BP-30210, DA-57872, HY-13748, SMR000718776, SBI-0207018.P001, HY-139637, CS-0226432, Silybin ASilibinin A, Silybin A, Silymarin I, D08515, E82516, AB00876265_06, Q425702, SR-01000799140, SR-01000799140-2, BRD-K80353138-001-02-2, BRD-K80353138-001-07-1, BRD-K80353138-001-12-1, BRD-K80353138-001-13-9, SILYBIN A (CONSTITUENT OF MILK THISTLE) [DSC], (2R,3R)-3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one, (2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one, (2R,3R)-3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one, 3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)- 2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone, 3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one, 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-(2R,3R)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl]-(2R,3R)-3,4-dihydro-2H-4-chromenone |
|---|---|
| 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(C2CCC3CCC(C4CCCCC4)CC3C2)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(C2CCC3OCC(C4CCCCC4)OC3C2)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, P02545, Q99714, Q9NUW8, P16473, P25779, P00352, P16050, P15917, P08684, P04062, Q9UIF8, P11473, P19793, P03372, P10275, P10828, Q9UNA4, Q03181, P37231, P84022, Q96RI1, P25094, Q16236, O94925, O75496, Q9R1A7, P10145, P51449, n.a., P27695, P63092, Q9Y6L6, Q9NPD5, O94956, P11712, P14142, P0DTD1, P08238 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(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 |
| Target Id | NPT483, NPT149, NPT50, NPT210, NPT94, NPT792, NPT109, NPT73, NPT72, NPT622, NPT212 |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)OC(c2ccccc2)CO3)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEBFKMXJBCUCAI-HKTJVKLFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.24 |
| Logs | -4.837 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.416 |
| Synonyms | silibinin, silybin, silymarin (flavanol lignin mixture) |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Silybin |
| 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)33-16-5-3-12(7-18(16)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=C(C=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 Beta Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15283459 - 2. Outgoing r'ship
FOUND_INto/from Folium Digitalis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19043243 - 4. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9650643 - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15266218 - 6. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2740460 - 7. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all