Avdvvlyqvnldrv-uhfffaoysa-
PubChem CID: 21580163
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| Compound Synonyms | CHEMBL470257, AVDVVLYQVNLDRV-UHFFFAOYSA-, 1-[3,4-dihydro-5,7-dihydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2 h -1-benzopyran-6-yl]-2-methyl-1-propanone, InChI=1/C20H28O4/c1-12(2)7-6-9-20(5)10-8-14-16(24-20)11-15(21)17(19(14)23)18(22)13(3)4/h7,11,13,21,23H,6,8-10H2,1-5H3 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVDVVLYQVNLDRV-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.107 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.982 |
| Compound Name | Avdvvlyqvnldrv-uhfffaoysa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1707279999999995 |
| Inchi | InChI=1S/C20H28O4/c1-12(2)7-6-9-20(5)10-8-14-16(24-20)11-15(21)17(19(14)23)18(22)13(3)4/h7,11,13,21,23H,6,8-10H2,1-5H3 |
| Smiles | CC(C)C(=O)C1=C(C2=C(C=C1O)OC(CC2)(C)CCC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Jovis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all