[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate
PubChem CID: 10648253
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccO)ccc6)[C@]O)[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O11 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 |
| Inchi Key | NMZNYMHJMSGXQQ-GXAGFCNZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 10-hydroxyaloin-b |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, COC(C)=O, cC(c)=O, cO |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3/t15-,18-,20+,21-,22-,23+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)[C@@]2(C3=C(C(=CC=C3)O)C(=O)C4=C2C=C(C=C4O)CO)O)O)O)O |
| 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 Vera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279