1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one
PubChem CID: 313324
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| Compound Synonyms | 1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one, NSC227188, NSC-227188, FA165629, FA165651 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2CCCCC2)C2CC(CCC3CCCCC3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCCOCCCC6O))O))O))CcccCOCOCC)CCC6O))O))O)))))))ccc6C=O)cc%10cccc6O)))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Anthracenes |
| Description | Isolated from leaves of Aloe cf. perryi |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2CCCCO2)C2CC(COC3CCCCO3)CCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Class | Anthracenes |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -1.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O13 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2CCCCO2)c2cc(COC3CCCCO3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUPDVJFRVYWYEV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.689 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.822 |
| Synonyms | Aloinoside B, aloinoside b |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)OC, cC(c)=O, cO |
| Compound Name | 1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 564.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.4635480000000025 |
| Inchi | InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3C5C(C(C(C(O5)CO)O)O)O)C=CC=C4O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Anthracenes |
| 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 Perryi (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 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