Scortechinone-Q
PubChem CID: 44559270
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| Compound Synonyms | Scortechinone-Q, CHEMBL507812 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,7R,16S,18S,20R)-11-hydroxy-20-(hydroxymethyl)-16-methoxy-6,6,7,20-tetramethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C34H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFQMAEOODPWKHX-NWLPPAFSSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.671 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.685 |
| Compound Name | Scortechinone-Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.791666685714288 |
| Inchi | InChI=1S/C34H42O8/c1-17(2)10-11-20-25(36)23-26(37)21-14-32(39-9)15-22-31(8,16-35)42-33(29(32)38,13-12-18(3)4)34(21,22)41-28(23)24-27(20)40-19(5)30(24,6)7/h10,12,14,19,22,35-36H,11,13,15-16H2,1-9H3/t19-,22-,31+,32-,33-,34+/m1/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(O[C@@]6(C)CO)CC=C(C)C)OC)O)CC=C(C)C)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients