Silidianin
PubChem CID: 11982272
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| Compound Synonyms | Silydianin, 29782-68-1, Silidianin, Silidianine, Silidianina, Silidianin [INN], Silidianinum, Silidianine [INN-French], Silidianinum [INN-Latin], Silidianina [INN-Spanish], UNII-7P89L7W179, EINECS 249-848-5, SILIDIANIN [MART.], SILYDIANIN [USP-RS], DTXSID70858696, 7P89L7W179, Silidianine (INN-French), Silidianinum (INN-Latin), Silidianina (INN-Spanish), SILIDIANIN (MART.), SILYDIANIN (USP-RS), (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one, (1S,3S,6R,7S,10R)-3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one, SILIDIANIN (CONSTITUENT OF MILK THISTLE) [DSC], (+)-2,3.ALPHA.,3A.ALPHA.A,7A-TETRAHYDRO-7A.ALPHA.-HYDROXY-8-(4-HYDROXY-3-METHOXYPHENYL)-4-(3.ALPHA.,5,7-TRIHYDROXY-4-OXO-2.BETA.-CHROMANYL)-3,6-METHANOBENZOFURAN-7(6.ALPHA.H)-ONE, Silydianin (Standard), Silydianin, analytical standard, CHEMBL2397733, HY-N0646R, DTXCID20809436, CYGIJEJDYJOUAN-JSGXPVSSSA-N, HY-N0646, AKOS030573534, FS42773, (+)-2,3 alpha,3a alpha,7a-tetrahydro-7aalpha-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3alpha,5,7-trihydroxy-4-oxo-2beta-chromanyl)-3,6-methanobenzofuran-7(6alphaH)-one, AC-34761, AS-56229, CS-0009672, SILIDIANIN (CONSTITUENT OF MILK THISTLE), BRD-K52002287-001-01-0, Q27268678, Silydianin, United States Pharmacopeia (USP) Reference Standard, (+)-2,3alpha,3aalpha,7a-Tetrahydro-7aalpha-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3alpha,5,7-trihydroxy-4-oxo-2beta-chromanyl)-3,6-methanobenzofuran-7(6alphaH)-one, (+)-2,3ALPHA,3AALPHAA,7A-TETRAHYDRO-7AALPHA-HYDROXY-8-(4-HYDROXY-3-METHOXYPHENYL)-4-(3ALPHA,5,7-TRIHYDROXY-4-OXO-2BETA-CHROMANYL)-3,6-METHANOBENZOFURAN-7(6ALPHAH)-ONE, (3R,3aR,6R,7aR,8R)-7a-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-((2R,3R)-3,5,7-trihydroxy-4-oxochroman-2-yl)-3,3a,6,7a-tetrahydro-3,6-methanobenzofuran-7(2H)-one, 249-848-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CC3C(C)C4CCC(C3C3CCCCC3)C24)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols, Flavonolignans |
| Deep Smiles | COcccccc6O))))[C@@H][C@H]CO[C@@][C@H]5C=C[C@H]9C6=O))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O))))))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CC3C(O)C4OCC(C3C3CCCCC3)C24)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., O42713 |
| Iupac Name | (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(C2=CC3C(=O)C4OCC(C24)C3c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYGIJEJDYJOUAN-JSGXPVSSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.36 |
| Logs | -3.521 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.717 |
| Synonyms | silydianin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@](C)(O)C(C)=O, cC(C)=O, cO, cOC |
| Compound Name | Silidianin |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3908484857142867 |
| Inchi | InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O |
| Nring | 7.0 |
| 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 Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all