1,8-dihydroxy-2-[(1R,3R)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-6-methylanthracene-9,10-dione
PubChem CID: 163018907
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,8-dihydroxy-2-[(1R,3R)-10-hydroxy-9-methoxy-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 | C31H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUUVNJTYZPMEDC-HUUCEWRRSA-N |
| Fcsp3 | 0.2258064516129032 |
| Logs | -3.707 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.177 |
| Compound Name | 1,8-dihydroxy-2-[(1R,3R)-10-hydroxy-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-6-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.132181452631581 |
| Inchi | InChI=1S/C31H26O7/c1-13-10-20-25(21(32)11-13)31(36)27-18(28(20)33)9-8-17(29(27)34)24-16-6-5-7-22(37-4)26(16)30(35)23-15(3)38-14(2)12-19(23)24/h5-11,14-15,32,34-35H,12H2,1-4H3/t14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C3=C(C(=CC=C3)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 | 6.0 |
| 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 Mercurialis Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients