Amijiol-7,10-Diacetate
PubChem CID: 23424866
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| Compound Synonyms | Amijiol-7,10-Diacetate, ((2R,4S,5aS,6S,9aR,10aS)-4-acetyloxy-6,9a-dihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo(f)azulen-2-yl) acetate, [(2R,4S,5aS,6S,9aR,10aS)-4-acetyloxy-6,9a-dihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-2-yl] acetate, CHEMBL1652224 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,4S,5aS,6S,9aR,10aS)-4-acetyloxy-6,9a-dihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DORGIYVIWZRBKW-DXCUHBJQSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.295 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.989 |
| Compound Name | Amijiol-7,10-Diacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2765852000000004 |
| Inchi | InChI=1S/C24H36O6/c1-13(2)20-17(29-15(4)25)10-22(6)12-24(28)14(3)8-9-19(27)23(24,7)11-18(21(20)22)30-16(5)26/h13,17-19,27-28H,3,8-12H2,1-2,4-7H3/t17-,18+,19+,22+,23+,24-/m1/s1 |
| Smiles | CC(C)C1=C2[C@H](C[C@]3([C@H](CCC(=C)[C@@]3(C[C@@]2(C[C@H]1OC(=O)C)C)O)O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Reticulata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Entada Scandens (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all