9,10-Anthracenedione, 1-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,8-dihydroxy-6-methyl-
PubChem CID: 156237
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 71973-18-7, Emodin-1-O-alpha-L-rhamnoside, 9,10-Anthracenedione, 1-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,8-dihydroxy-6-methyl-, DTXSID10992664, 3,8-Dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 6-deoxyhexopyranoside |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OcccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6)C=O)ccC6=O))cO)ccc6)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,6-dihydroxy-3-methyl-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 |
| Inchi Key | OPDNGPILBYTWIA-FUCRAMRQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | emodin-1-o-alpha-l-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | 9,10-Anthracenedione, 1-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,8-dihydroxy-6-methyl- |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| 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 |
| Inchi | InChI=1S/C21H20O9/c1-7-3-10-14(12(23)4-7)18(26)15-11(17(10)25)5-9(22)6-13(15)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC3=C2C(=O)C4=C(C3=O)C=C(C=C4O)C)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 Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788185042138