Malacitanolide
PubChem CID: 10739390
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| Compound Synonyms | Malacitanolide, [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate, ((3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo(g)(1)benzofuran-4-yl) (3R)-3,4-dihydroxy-2-methylidenebutanoate, CHEMBL464125, 194861-64-8 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZJAAHIGUMFSHY-MYBIUHGVSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.473 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.48 |
| Compound Name | Malacitanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8957040000000007 |
| Inchi | InChI=1S/C20H26O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h7,11-17,22-24H,1-2,4-6,8H2,3H3/t11-,12+,13+,14-,15-,16-,17+,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H]([C@@H]3[C@@H]([C@H]1[C@H](CC[C@H]2O)C=O)OC(=O)C3=C)OC(=O)C(=C)[C@H](CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all