(3R)-7-(3-acetyl-4-hydroxy-5,7-dimethoxy-2-methylnaphthalen-1-yl)-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
PubChem CID: 162883891
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-(3-acetyl-4-hydroxy-5,7-dimethoxy-2-methylnaphthalen-1-yl)-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVKOXHQANIQJHE-SSEXGKCCSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.865 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.48 |
| Compound Name | (3R)-7-(3-acetyl-4-hydroxy-5,7-dimethoxy-2-methylnaphthalen-1-yl)-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.563758884210528 |
| Inchi | InChI=1S/C30H28O8/c1-13-22(14(2)31)28(34)26-19(9-17(37-4)10-21(26)38-5)23(13)18-7-6-15-8-16-11-30(3,36)12-20(32)24(16)29(35)25(15)27(18)33/h6-10,33-36H,11-12H2,1-5H3/t30-/m1/s1 |
| Smiles | CC1=C(C2=C(C(=CC(=C2)OC)OC)C(=C1C(=O)C)O)C3=C(C4=C(C5=C(C[C@@](CC5=O)(C)O)C=C4C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Botryococcus Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients