Scortechinone I
PubChem CID: 44559181
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| Compound Synonyms | Scortechinone I, (Z)-4-((1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo(14.4.1.02,14.02,18.04,12.05,9)henicosa-4(12),5(9),10-trien-18-yl)-2-methylbut-2-enoic acid, (Z)-4-[(1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid, CHEMBL500571, 577980-20-2 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z)-4-[(1R,2R,7R,14S,15S,16S,18S)-11-hydroxy-15,16-dimethoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C35H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLNGEHPSYXBRGK-QBKFYMRTSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -3.799 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.917 |
| Compound Name | Scortechinone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.594474066666669 |
| Inchi | InChI=1S/C35H44O10/c1-16(2)11-12-19-24(36)21-25(37)22-28(41-9)33(42-10)15-20-32(7,8)45-34(30(33)40,14-13-17(3)29(38)39)35(20,22)44-27(21)23-26(19)43-18(4)31(23,5)6/h11,13,18,20,22,28,36H,12,14-15H2,1-10H3,(H,38,39)/b17-13-/t18-,20-,22+,28+,33+,34-,35-/m1/s1 |
| Smiles | C[C@@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@]([C@H]([C@@H]4C3=O)OC)(C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)OC)O)CC=C(C)C)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients