[(1S)-1-[5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
PubChem CID: 70682370
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| Compound Synonyms | CHEMBL2064613 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-[5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIJFRPODNXMJFU-RUINGEJQSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.85 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.901 |
| Compound Name | [(1S)-1-[5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.818691077419355 |
| Inchi | InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3/t13?,17-/m0/s1 |
| Smiles | CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)C)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients