Swietmanin J
PubChem CID: 44613657
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| Compound Synonyms | Swietmanin J, CHEMBL1081400 |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 2-[(1R,2R,3S)-2-[(1R,6S,8aR)-1-(furan-3-yl)-8a-methyl-5-methylidene-3-oxo-1,6,7,8-tetrahydroisochromen-6-yl]-3-hydroxy-2,6,6-trimethyl-5-oxocyclohexyl]acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C27H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQAKTWWEFFMNHX-NSPWOVSHSA-N |
| Fcsp3 | 0.5925925925925926 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Swietmanin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 470.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 470.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.294007929411766 |
| Inchi | InChI=1S/C27H34O7/c1-15-17(27(5)19(12-22(30)32-6)25(2,3)20(28)13-21(27)29)7-9-26(4)18(15)11-23(31)34-24(26)16-8-10-33-14-16/h8,10-11,14,17,19,21,24,29H,1,7,9,12-13H2,2-6H3/t17-,19-,21-,24-,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H](C(=C)C1=CC(=O)O[C@H]2C3=COC=C3)[C@]4([C@H](CC(=O)C([C@@H]4CC(=O)OC)(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients