Aurantioskyrin
PubChem CID: 5380064
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| Compound Synonyms | Aurantioskyrin, 18693-31-7, DTXSID30171954, [1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2',4,4',5,5',8-heptahydroxy-7,7'-dimethyl-, DTXCID0094445, KCTDFZBYXBNTSP-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,5,7-tetrahydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | True |
| Molecular Formula | C30H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCTDFZBYXBNTSP-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Aurantioskyrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 554.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.00904133170732 |
| Inchi | InChI=1S/C30H18O11/c1-8-3-10-17(11(31)4-8)28(39)20-15(35)6-13(33)18(23(20)27(10)38)19-14(34)7-16(36)21-24(19)30(41)25-22(29(21)40)12(32)5-9(2)26(25)37/h3-7,31-37H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C=C(C(=C6C5=O)O)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients