4-Hydroxysapriparaquinone
PubChem CID: 372742
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| Compound Synonyms | 4-Hydroxysapriparaquinone, 120278-25-3, NSC648342, 4-hydroxy-8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione, 4-Hydroxy-sapriparaquinone, starbld0000805, 4-Hydroxy-sapri.para.quinone, CHEMBL1998101, SID503917, 3-Hydroxy-5-(4-hydroxy-4-methylpentyl)-2-isopropyl-6-methylnaphthoquinone, AKOS032962527, FS-9462, NSC-648342, NCI60_016774, F93996, 3-hydroxy-5-(4-hydroxy-4-methyl-pentyl)-2-isopropyl-6-methyl-naphthalene-1,4-dione, 3-HYDROXY-5-(4-HYDROXY-4-METHYLPENTYL)-2-ISOPROPYL-6-METHYLNAPHTHALENE-1,4-DIONE |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXUXYSQVWDPEEX-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.943 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.897 |
| Compound Name | 4-Hydroxysapriparaquinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0809288 |
| Inchi | InChI=1S/C20H26O4/c1-11(2)15-17(21)14-9-8-12(3)13(7-6-10-20(4,5)24)16(14)19(23)18(15)22/h8-9,11,21,24H,6-7,10H2,1-5H3 |
| Smiles | CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients