General Characteristics
| NatID | 222 |
| Common Name | (S)-5,5'-Bisoranjidiol,5,5′-bis(1,6-dihydroxy-2-methylanthraquinone) |
| Molecular Formula | C30H18O8 |
| Chemical Class | Anthracenes > Anthraquinones |
| Molecular Weight | 506.100 g/mol |
| Other names |
Representations
| Smiles | Cc1ccc2c(c1O)C(=O)c1ccc(O)c(-c3c(O)ccc4c3C(=O)c3ccc(C)c(O)c3C4=O)c1C2=O |
| Inchi | InChI=1S/C30H18O8/c1-11-3-5-15-21(25(11)33)29(37)13-7-9-17(31)23(19(13)27(15)35)24-18(32)10-8-14-20(24)28(36)16-6-4-12(2)26(34)22(16)30(14)38/h3-10,31-34H,1-2H3 |
| Inchi Key | WFYHQJDUHNWSFJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.34 |
| TPSA | 149.20 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 4 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 4 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9684 | Heterophyllaea pustulata | No | Very High | Núñez Montoya, S. C., Agnese, A. M., & Cabrera, J. L. (2006). Anthraquinone Derivatives from Heterophyllaea pustulata. Journal of Natural Products, 69(5), 801–803. https://doi.org/10.1021/np050181o |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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