Curculigine A
PubChem CID: 183146
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| Compound Synonyms | 110945-82-9, Curculigine A, Curculigin A, DTXSID40911909, 2,4-Dichloro-5-methoxy-3-methylphenyl 6-O-hexopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccOC))ccc6Cl))C))Cl))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2,4-dichloro-5-methoxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28Cl2O12 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 |
| Inchi Key | XBVNHJLYWKRWAX-RPDXMDMVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | curculigine a |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cCl, cOC, cO[C@@H](C)OC |
| Compound Name | Curculigine A |
| Exact Mass | 530.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.096 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 531.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C20H28Cl2O12/c1-6-11(21)7(30-2)3-8(12(6)22)32-20-18(29)16(27)14(25)10(34-20)5-31-19-17(28)15(26)13(24)9(4-23)33-19/h3,9-10,13-20,23-29H,4-5H2,1-2H3/t9-,10-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 |
| Smiles | CC1=C(C(=CC(=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC)Cl |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138