Thaimoluccensin A
PubChem CID: 53363214
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| Compound Synonyms | Thaimoluccensin A, methyl 2-((1S,2R)-2-((1S,4aR,5R,6R,8aS)-1-(furan-3-yl)-4a,5-dihydroxy-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl)acetate, methyl 2-[(1S,2R)-2-[(1S,4aR,5R,6R,8aS)-1-(furan-3-yl)-4a,5-dihydroxy-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate, CHEMBL1808135 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(1S,2R)-2-[(1S,4aR,5R,6R,8aS)-1-(furan-3-yl)-4a,5-dihydroxy-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C27H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPQDGMKHPLSVAB-IEKDFWFSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.499 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.802 |
| Compound Name | Thaimoluccensin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.056091685714288 |
| Inchi | InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4)22(16-9-12-34-15-16)35-21(30)14-27(25,32)26(17,5)31/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3/t17-,18-,22+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@@]([C@]1(CC(=O)O[C@H]2C3=COC=C3)O)(C)O)[C@@]4(C=CC(=O)C([C@H]4CC(=O)OC)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:npass_chem_all