Pterosupin
PubChem CID: 133775
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| Compound Synonyms | Pterosupin, 81861-73-6, 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one, SCHEMBL599068, DTXSID301002276, 1-Propanone, 1-(3-beta-D-glucopyranosyl-2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-, 1,5-Anhydro-1-{2,6-dihydroxy-3-[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]phenyl}hexitol, 1-(2,4-Dihydroxy-3-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)phenyl)-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC(C2CCCCC2)C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)CCcccccc6))O)))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC(C2CCCCO2)C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O10 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1cccc(C2CCCCO2)c1 |
| Inchi Key | PXLWOFBAEVGBOA-VSTWLLMASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | pterosupin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(C)=O, cO |
| Compound Name | Pterosupin |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24O10/c22-8-15-18(28)19(29)20(30)21(31-15)16-12(24)6-5-11(17(16)27)14(26)7-13(25)9-1-3-10(23)4-2-9/h1-6,13,15,18-25,27-30H,7-8H2/t13?,15-,18-,19+,20-,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1C(CC(=O)C2=C(C(=C(C=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8377021