(2R,11R)-5,7,11-trihydroxy-2-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-2,11-dihydro-1H-naphtho[3,2-e][1]benzofuran-6-one
PubChem CID: 127030480
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| Compound Synonyms | CHEMBL3780122 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,11R)-5,7,11-trihydroxy-2-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-2,11-dihydro-1H-naphtho[3,2-e][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAUQUAVPBBPLJB-WZONZLPQSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.915 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.354 |
| Compound Name | (2R,11R)-5,7,11-trihydroxy-2-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-2,11-dihydro-1H-naphtho[3,2-e][1]benzofuran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.319708212903225 |
| Inchi | InChI=1S/C25H28O6/c1-11(2)6-7-13-12(3)8-15(26)21-19(13)23(28)20-14-9-18(25(4,5)30)31-17(14)10-16(27)22(20)24(21)29/h6,8,10,18,23,26-28,30H,7,9H2,1-5H3/t18-,23-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1CC=C(C)C)[C@H](C3=C(C2=O)C(=CC4=C3C[C@@H](O4)C(C)(C)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients