(3R)-3,8,9-trihydroxy-6-methoxy-3-methyl-7-(3-methylbut-2-enyl)-2,4-dihydroanthracen-1-one
PubChem CID: 92471155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3,8,9-trihydroxy-6-methoxy-3-methyl-7-(3-methylbut-2-enyl)-2,4-dihydroanthracen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRETZVZKINLXRC-OAQYLSRUSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.422 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.945 |
| Compound Name | (3R)-3,8,9-trihydroxy-6-methoxy-3-methyl-7-(3-methylbut-2-enyl)-2,4-dihydroanthracen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.795006984615384 |
| Inchi | InChI=1S/C21H24O5/c1-11(2)5-6-14-16(26-4)8-12-7-13-9-21(3,25)10-15(22)17(13)20(24)18(12)19(14)23/h5,7-8,23-25H,6,9-10H2,1-4H3/t21-/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C3=C(C[C@@](CC3=O)(C)O)C=C2C=C1OC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients