Domesticulide A
PubChem CID: 49799802
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| Compound Synonyms | DOMESTICULIDE A, methyl (2S)-2-((1R,2R)-2-((1S,4aS,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl)-2-hydroxyacetate, methyl (2S)-2-[(1R,2R)-2-[(1S,4aS,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-hydroxyacetate, CHEMBL1173374, 915202-49-2 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S)-2-[(1R,2R)-2-[(1S,4aS,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNSYHVJTEKHNNS-ROVVEKJFSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -3.518 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.272 |
| Compound Name | Domesticulide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1065924857142875 |
| Inchi | InChI=1S/C27H34O8/c1-15-17(25(4)10-8-18(28)24(2,3)21(25)20(30)23(31)33-6)7-11-26(5)22(16-9-12-34-14-16)35-19(29)13-27(15,26)32/h8-10,12,14,17,20-22,30,32H,1,7,11,13H2,2-6H3/t17?,20-,21-,22-,25+,26-,27-/m0/s1 |
| Smiles | C[C@@]12CCC(C(=C)[C@]1(CC(=O)O[C@H]2C3=COC=C3)O)[C@]4(C=CC(=O)C([C@@H]4[C@@H](C(=O)OC)O)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference: