(6S)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID: 163010448
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDNKMOSOWTVISI-SANMLTNESA-N |
| Fcsp3 | 0.5 |
| Logs | -1.816 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.755 |
| Compound Name | (6S)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.604098235294119 |
| Inchi | InChI=1S/C26H34O8/c1-11(2)9-16(27)17-22(31)15(20(29)13(5)23(17)34-8)10-26(7)24(32)14(6)21(30)18(25(26)33)19(28)12(3)4/h11-12,29-32H,9-10H2,1-8H3/t26-/m0/s1 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)O)C[C@]2(C(=C(C(=C(C2=O)C(=O)C(C)C)O)C)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients