(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 51535943
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBDKVARPSUMQCX-NRFANRHFSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.413 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.534 |
| Compound Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.352624000000001 |
| Inchi | InChI=1S/C26H30O6/c1-14(2)6-9-17-24(29)18(10-7-15(3)4)26-23(25(17)30)20(28)13-21(32-26)16-8-11-19(27)22(12-16)31-5/h6-8,11-12,21,27,29-30H,9-10,13H2,1-5H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)OC)CC=C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients