Silicristin
PubChem CID: 441764
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| Compound Synonyms | Silychristin, Silicristin, 33889-69-9, Silicristin [INN], Silicristina, Silicristine, Silicristinum, Silymarin II, Silicristine [INN-French], Silicristinum [INN-Latin], Silicristina [INN-Spanish], EINECS 251-720-9, UNII-LK279ER14X, CHEBI:9143, SILICRISTIN [MART.], LK279ER14X, DTXSID50187512, (2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one, Silicristine (INN-French), Silicristinum (INN-Latin), Silicristina (INN-Spanish), SILICRISTIN (MART.), (2R,3R)-3,5,7-trihydroxy-2-((2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl)chroman-4-one, (2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-one, Silicristin, INN, (2R,3R)-3,5,7-trihydroxy-2-((2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydro-4H-chromen-4-one, MFCD00883715, Silychristin (Standard), SCHEMBL971442, HY-N0647R, Silychristin, analytical standard, DTXCID10110003, BMLIIPOXVWESJG-LMBCONBSSA-N, HY-N0647, AKOS030573535, FS31958, 2-(2,3-Dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-benzofuranyl)-3,5,7-trihydroxy-4-chromanone, AC-34760, AS-79115, CS-0009673, NS00029563, C08717, BRD-K16389764-001-01-8, Q27108289, 251-720-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC3CC(C4CCCCC4)CC3C2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols, Flavonolignans |
| Deep Smiles | OC[C@@H]cccccc6O[C@H]9cccccc6)OC)))O))))))))O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OC(C4CCCCC4)CC3C2)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O42713, P00760, Q9Y6L6, Q9NPD5, O94956 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT73, NPT72, NPT622 |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)CC(c2ccccc2)O3)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMLIIPOXVWESJG-LMBCONBSSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.24 |
| Logs | -4.919 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.23 |
| Synonyms | silychristin, silymarin ii |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Silicristin |
| 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 | -3.9305056285714293 |
| Inchi | InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)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