(4R,5R)-1,5-bis(3,4-dihydroxyphenyl)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one
PubChem CID: 101664510
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(CC1CCCCC1)CC1CCCCC1)C1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]cccccc6)O))O)))))O))CCC=O)cccccc6)O))O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC(CCC(CC1CCCCC1)OC1CCCCO1)C1CCCCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R,5R)-1,5-bis(3,4-dihydroxyphenyl)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O12 |
| Scaffold Graph Node Bond Level | O=C(CCC(Cc1ccccc1)OC1CCCCO1)c1ccccc1 |
| Inchi Key | GUFWXAMCZTYXLV-XRWAXFQNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | curculigine |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, cC(C)=O, cO |
| Compound Name | (4R,5R)-1,5-bis(3,4-dihydroxyphenyl)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H28O12/c24-9-18-20(31)21(32)22(33)23(35-18)34-17(19(30)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-33H,5-6,9H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@H]([C@@H](CCC(=O)C2=CC(=C(C=C2)O)O)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 |
- 1. Outgoing r'ship
FOUND_INto/from Molineria Capitulata (Plant) Rel Props:Source_db:npass_chem_all