1,8-dihydroxy-2-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-6-methylanthracene-9,10-dione
PubChem CID: 162844152
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,8-dihydroxy-2-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-6-methylanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C32H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFZAANHRVVSLNX-LSDHHAIUSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.851 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.033 |
| Compound Name | 1,8-dihydroxy-2-[(1R,3S)-10-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-6-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.218321600000001 |
| Inchi | InChI=1S/C32H28O8/c1-13-8-21-26(22(33)9-13)32(37)28-18(29(21)34)7-6-17(30(28)35)25-19-10-14(2)40-15(3)24(19)31(36)27-20(25)11-16(38-4)12-23(27)39-5/h6-9,11-12,14-15,33,35-36H,10H2,1-5H3/t14-,15+/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=CC(=C3)OC)OC)C(=C2[C@H](O1)C)O)C4=C(C5=C(C=C4)C(=O)C6=C(C5=O)C(=CC(=C6)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Botryococcus Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients