Myrtucommulone A
PubChem CID: 44587062
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| Compound Synonyms | Myrtucommulone A, Myrtucommulone, 54247-21-1, 5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione, CHEMBL508629, CHEBI:188106, DTXSID301316790, GLXC-10224, HY-N7196, BDBM50114423, AKOS040748984, CS-0104890, 5-Hydroxy-2,2,6,6-tetramethyl-4-((R)-2-methyl-1-(2,4,6-trihydroxy-3-((R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohex-1-en-1-yl)-2-methylpropyl)-5-isobutyrylphenyl)propyl)cyclohex-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P09917, O14684, P23219 |
| Iupac Name | 5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT570, NPT956, NPT30 |
| Xlogp | 7.2 |
| Molecular Formula | C38H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIHONVMOJSPPFL-RTBURBONSA-N |
| Fcsp3 | 0.6052631578947368 |
| Logs | -4.321 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.483 |
| Compound Name | Myrtucommulone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.099808799999998 |
| Inchi | InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1 |
| Smiles | CC(C)[C@H](C1=C(C(=C(C(=C1O)C(=O)C(C)C)O)[C@H](C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C3=C(C(C(=O)C(C3=O)(C)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 - 2. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Source_db:npass_chem_all