Myrtucommulone F
PubChem CID: 25058073
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| Compound Synonyms | Myrtucommulone F, 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)-2-methylpropyl)-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]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione, CHEMBL508046, BDBM50114567, 1051388-73-8 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P09917, O14684 |
| 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]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT570, NPT956 |
| Xlogp | 8.1 |
| Molecular Formula | C40H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQEXHUUSBGSPPT-FGZHOGPDSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.125 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.907 |
| Compound Name | Myrtucommulone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 696.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.620143599999999 |
| Inchi | InChI=1S/C40H56O10/c1-14-15-16-17-20(41)23-28(42)24(21(18(2)3)26-31(45)37(6,7)35(49)38(8,9)32(26)46)30(44)25(29(23)43)22(19(4)5)27-33(47)39(10,11)36(50)40(12,13)34(27)48/h18-19,21-22,42-45,47H,14-17H2,1-13H3/t21-,22-/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](C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O)C(C)C)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