Myrtucommulone I
PubChem CID: 44587065
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| Compound Synonyms | Myrtucommulone I, (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1,8,14,14a-tetrahydrochromeno(2,3-a)xanthene-3,9,11-trione, (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione, CHEMBL451375, 1051388-76-1 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C41H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCPPOTQBYGVTAX-XTYLUSIZSA-N |
| Fcsp3 | 0.7073170731707317 |
| Logs | -3.465 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.203 |
| Compound Name | Myrtucommulone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 694.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.8374172 |
| Inchi | InChI=1S/C41H58O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,33,43,45,48H,14-18H2,1-13H3/t21-,23-,28-,33?,41+/m1/s1 |
| Smiles | CCCCCC(=O)C1=C2C(=C3C(=C1O)[C@H](C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)CC(C)C)[C@H]([C@@H]5C(C(C(=O)C([C@]5(O2)O)(C)C)(C)C)O)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Calophylla (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Corymbia Eximia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Corymbia Gummifera (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Corymbia Scabrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Corymbia Tessellaris (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Corymbia Torelliana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Impatiens Scabrida (Plant) Rel Props:Reference: