[(2S)-5,10-dihydroxy-7-methoxy-2-methyl-6-[(E)-3-methylbut-1-enyl]-4-oxo-1,3-dihydroanthracen-2-yl] acetate
PubChem CID: 163193136
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-5,10-dihydroxy-7-methoxy-2-methyl-6-[(E)-3-methylbut-1-enyl]-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C23H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KICSREDCVHEFSG-YQTDCCHMSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.164 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.976 |
| Compound Name | [(2S)-5,10-dihydroxy-7-methoxy-2-methyl-6-[(E)-3-methylbut-1-enyl]-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.158793413793104 |
| Inchi | InChI=1S/C23H26O6/c1-12(2)6-7-16-18(28-5)9-14-8-15-10-23(4,29-13(3)24)11-17(25)19(15)22(27)20(14)21(16)26/h6-9,12,26-27H,10-11H2,1-5H3/b7-6+/t23-/m0/s1 |
| Smiles | CC(C)/C=C/C1=C(C2=C(C3=C(C[C@](CC3=O)(C)OC(=O)C)C=C2C=C1OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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