Scirpusin B
PubChem CID: 5458999
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| Compound Synonyms | Scirpusin B, 69297-49-0, 4-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol, NSC600679, 1,2-Benzenediol, 4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl)ethenyl)-, (E)-4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran-4-yl)vinyl)benzene-1,2-diol, 1,2-Benzenediol,4-[(1Z)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]-, 4-((E)-2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl)ethenyl)benzene-1,2-diol, CHEMBL514088, SCHEMBL15440888, NSC-600679 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C23)CC1 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | Occc/C=C/cccccc6)O))O)))))))ccc6)OCC5cccO)ccc6)O)))))))cccccc6)O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C23)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H22O8 |
| Scaffold Graph Node Bond Level | C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTYSFTYBAMMIGE-HNQUOIGGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.509 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.271 |
| Synonyms | scirpusin b |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/c, cO, cOC |
| Compound Name | Scirpusin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.040184533333334 |
| Inchi | InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bolboschoenus Glaucus (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all