Silandrin
PubChem CID: 441663
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| Compound Synonyms | Silandrin, 70815-32-6, (2S)-5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, (-)-silandrin, C08600, CHEBI:9138, DTXSID60331605, LMPK12140414, Q27108288, (2S)-5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one, 5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CC(C4CCCCC4)CCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavonolignans |
| Deep Smiles | OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O))))))))))[C@@H]CC=O)ccO6)cccc6O)))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonolignans |
| Scaffold Graph Node Level | OC1CC(C2CCC3OC(C4CCCCC4)COC3C2)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O9 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)OCC(c2ccccc2)O3)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRPGUMMYQABYES-DNVKUUNQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.24 |
| Logs | -5.593 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.897 |
| Synonyms | (-)silandrin, silandrin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Silandrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.894605105882354 |
| Inchi | InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)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 Podophyllum Emodii (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