Aloesin
PubChem CID: 160190
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| Compound Synonyms | Aloesin, 30861-27-9, Aloe resin B, Aloeresin, Aloeresin B, UNII-Y27M69Y8ES, Y27M69Y8ES, ALOESIN [MI], NSC 631262, 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, CHEMBL5172191, DTXSID80184877, 4H-1-Benzopyran-4-one, 8-.beta.-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-, 4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-, NSC-631262, 8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one, Aloersin B, 2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one, NSC631262, 2-acetonyl-7-hydroxy-5-methyl-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)chromen-4-one, 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, ALOESIN [INCI], CHEBI:2608, SCHEMBL6936841, DTXCID20107368, HKIKAXXIWJHWLY-ZIIYPAMZSA-N, UP780, HY-N2460, BDBM50600326, s9284, AKOS030632376, CCG-268585, AC-34460, DA-60942, MA146489, MS-26618, CS-0022690, C08994, C15539, Q27105732, 2-acetonyl-8-beta-d-glucopyranosyl-7-hydroxy-5-methylchromone, 8-?-D-Glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C1CCCC2C1CCCCC1 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6ocCC=O)C)))cc6=O)))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCOC2C1CCCC2C1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O9 |
| Scaffold Graph Node Bond Level | O=c1ccoc2c(C3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKIKAXXIWJHWLY-ZIIYPAMZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4736842105263157 |
| Logs | -1.858 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.465 |
| Synonyms | aloesin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, COC, c=O, cO, coc |
| Compound Name | Aloesin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 394.4 |
| 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 | -0.981316914285715 |
| Inchi | InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1 |
| Smiles | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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 Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients