9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)-
PubChem CID: 158096
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| Compound Synonyms | 7-Hydroxyaloin, 7-Hydroxyaloin B, 82461-12-9, 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)-, CHEBI:196624, DTXSID101002694, (10R)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one, 1,5-Anhydro-1-[4,5,6-trihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]hexitol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))[C@H]cccCO))ccc6C=O)cc%10cccc6O))O))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (10R)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKKOALUTOMGGMT-UUBBYFPSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.888 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.06 |
| Synonyms | 7-hydroxyaloin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(c)=O, cO |
| Compound Name | 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,2,8-trihydroxy-6-(hydroxymethyl)-, (10R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3193130129032262 |
| Inchi | InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13-,17-,19+,20-,21+/m1/s1 |
| Smiles | C1=CC(=C(C2=C1[C@H](C3=C(C2=O)C(=CC(=C3)CO)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 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 Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients