Stahlianthusone
PubChem CID: 135829
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| Compound Synonyms | Stahlianthusone, 1,6-Dimethyl-4-isopropyl-5,8-naphthoquinone, 87018-26-6, DTXSID30236077, 2,5-dimethyl-8-propan-2-ylnaphthalene-1,4-dione, 1,4-Naphthalenedione, 2,5-dimethyl-8-(1-methylethyl)-, DTXCID30158568 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CC=O)ccC6=O))cccc6C))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-8-propan-2-ylnaphthalene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Inchi Key | ZPQRKKKZKXGBCB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | stahlianthusone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O |
| Compound Name | Stahlianthusone |
| Exact Mass | 228.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h5-8H,1-4H3 |
| Smiles | CC1=C2C(=O)C=C(C(=O)C2=C(C=C1)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Stahlianthus Involucratus (Plant) Rel Props:Reference:ISBN:9788185042138