1,2-Naphthalenedione, 6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-
PubChem CID: 608583
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| Compound Synonyms | Mansonone G, 1,2-Naphthalenedione, 6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-, 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione, Manosonone G, SCHEMBL9863854, CHEMBL2206793, KAIIHLMDZDKJOC-UHFFFAOYSA-, 1,2-Naphthoquinone, 6-hydroxy-5-isopropyl-3,8-dimethyl-, KAIIHLMDZDKJOC-UHFFFAOYSA-N, 6-Hydroxy-5-isopropyl-3,8-dimethyl-[1,2]naphthoquinone, 6-Hydroxy-5-isopropyl-3,8-dimethyl-1,2-naphthalenedione #, 6-hydroxy-5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione, InChI=1/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAIIHLMDZDKJOC-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.342 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.013 |
| Compound Name | 1,2-Naphthalenedione, 6-hydroxy-3,8-dimethyl-5-(1-methylethyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4252646666666666 |
| Inchi | InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 |
| Smiles | CC1=CC2=C(C(=CC(=C2C(C)C)O)C)C(=O)C1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arum Cucullatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all