Scortechinone B
PubChem CID: 44559180
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| Compound Synonyms | Scortechinone B, (Z)-4-((1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-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),10,14-tetraen-18-yl)-2-methylbut-2-enoic acid, (Z)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-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),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid, CHEMBL506527, 313354-19-7 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-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),10,14-tetraen-18-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POTOKMBTWJNFNG-QDASAQQYSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -3.656 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.683 |
| Compound Name | Scortechinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.71210281395349 |
| Inchi | InChI=1S/C34H40O9/c1-16(2)10-11-19-24(35)22-25(36)20-14-32(40-9)15-21-31(7,8)43-33(29(32)39,13-12-17(3)28(37)38)34(20,21)42-27(22)23-26(19)41-18(4)30(23,5)6/h10,12,14,18,21,35H,11,13,15H2,1-9H3,(H,37,38)/b17-12-/t18-,21+,32+,33+,34-/m0/s1 |
| Smiles | C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(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