Silibinin B
PubChem CID: 1548994
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| Compound Synonyms | Silybin B, Silibinin B, 142797-34-0, SILYMARIN, SILYBIN (A and B)(P), 65666-07-1, UNII-853OHH1429, (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, Legalon, DTXSID30858697, 853OHH1429, (2R,3R)-3,5,7-trihydroxy-2-((2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one, Flavobion, 308831-37-0, 4H-1-BENZOPYRAN-4-ONE, 2-((2S,3S)-2,3-DIHYDRO-3-(4-HYDROXY-3-METHOXYPHENYL)-2-(HYDROXYMETHYL)-1,4-BENZODIOXIN-6-YL)-2,3-DIHYDRO-3,5,7-TRIHYDROXY-, (2R,3R)-, rel-(2R,3R)-3,5,7-Trihydroxy-2-((2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one, Legalon 70, CCRIS 7096, PRX-321, Silybin A and B, 4H-1-Benzopyran-4-one, 2-[(2S,3S)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-, 4H-1-Benzopyran-4-one, 2-[(2S,3S)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-, 1,4-Benzodioxin, 4H-1-benzopyran-4-one deriv., (2R,3R)-2-[(2S,3S)-2,3-Dihydro-3-(4-hydroxy-3-metho, Milk thistle [NF], Silymarin + Melatonin, Silybin B (Standard), SILYBIN B [MI], UNII-U946SH95EE, SCHEMBL751461, Silybin B, analytical standard, CHEMBL592675, DTXCID703580, U946SH95EE, HY-N7046R, CHEBI:207762, HY-N7046, BDBM50088491, AKOS015912848, (2r,3r)-2-[(2s,3s)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-4h-1-benzopyran-4-one, FS139048, FS180849, MS-28965, CS-0101839, SILYBIN B (CONSTITUENT OF MILK THISTLE), Q27269584, SILYBIN B (CONSTITUENT OF MILK THISTLE) [DSC], (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one, (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one |
|---|---|
| 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, P11712, n.a., Q9Y6L6, Q9NPD5, O94956 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-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 | NPT212, NPT73, NPT72, NPT622 |
| 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-WAABAYLZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.24 |
| Logs | -5.051 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.44 |
| Synonyms | silybin b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Silibinin B |
| 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+/m0/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 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