7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 11972379
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(CC3CCCCC3)CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC[C@H]O[C@@H]OccO)cccc6C))c=O)cco6)CC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCOC2CCC(OC3CCCCO3)CC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H22O10 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccc(OC3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQJWMEOMYOPXGM-YRHQEJDOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.111 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.519 |
| Synonyms | isoaloesin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 410.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1943974137931037 |
| Inchi | InChI=1S/C19H22O10/c1-7(21)3-9-4-10(22)14-8(2)18(11(23)5-12(14)27-9)29-19-17(26)16(25)15(24)13(6-20)28-19/h4-5,13,15-17,19-20,23-26H,3,6H2,1-2H3/t13-,15-,16+,17-,19+/m1/s1 |
| Smiles | CC1=C(C(=CC2=C1C(=O)C=C(O2)CC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Source_db:cmaup_ingredients