Myrtucommulone H
PubChem CID: 25058075
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Myrtucommulone H, 4-((1R)-1-(3-hexanoyl-2,4,6-trihydroxy-5-((1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl)phenyl)-3-methylbutyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione, 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione, CHEMBL452106, BDBM50114428, 1051388-75-0 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O14684, P09917 |
| Iupac Name | 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT956, NPT570 |
| Xlogp | 8.6 |
| Molecular Formula | C41H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHCDLVJZEUNTHT-FYYLOGMGSA-N |
| Fcsp3 | 0.6341463414634146 |
| Logs | -4.146 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.318 |
| Compound Name | Myrtucommulone H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 710.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.979569823529413 |
| Inchi | InChI=1S/C41H58O10/c1-14-15-16-17-22(42)26-29(43)24(21(18-19(2)3)25-32(46)38(6,7)36(50)39(8,9)33(25)47)30(44)27(31(26)45)23(20(4)5)28-34(48)40(10,11)37(51)41(12,13)35(28)49/h19-21,23,43-46,48H,14-18H2,1-13H3/t21-,23-/m1/s1 |
| Smiles | CCCCCC(=O)C1=C(C(=C(C(=C1O)[C@H](C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)[C@@H](CC(C)C)C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Scabrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all