Curguligine B
PubChem CID: 197492
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| Compound Synonyms | Curguligine B, 143601-10-9, 2,4-Dichloro-3-methyl-5-methoxyphenol-O-beta-D-apiofuranosyl(1-6)-beta-D-glucopyranoside, 2-(2,4-dichloro-5-methoxy-3-methylphenoxy)-6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol, Curculigin B, DTXSID80931964, 2,4-Dichloro-5-methoxy-3-methylphenyl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CCC3CCCC3)C2)CC1 |
| Deep Smiles | COcccOCOCCOCOCCC5O))O)CO))))))))CCC6O))O))O))))))ccc6Cl))C))Cl |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dichloro-5-methoxy-3-methylphenoxy)-6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H26Cl2O11 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCC(COC3CCCO3)O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPPPHLGODNLFAD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.809 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.619 |
| Synonyms | curculigine b |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cCl, cOC, cOC(C)OC |
| Compound Name | Curguligine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 501.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.360284400000001 |
| Inchi | InChI=1S/C19H26Cl2O11/c1-7-11(20)8(28-2)3-9(12(7)21)31-17-15(25)14(24)13(23)10(32-17)4-29-18-16(26)19(27,5-22)6-30-18/h3,10,13-18,22-27H,4-6H2,1-2H3 |
| Smiles | CC1=C(C(=CC(=C1Cl)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)OC)Cl |
| Nring | 3.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all