Deoxylapachol
PubChem CID: 97448
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| Compound Synonyms | Deoxylapachol, 3568-90-9, 2-(3-methylbut-2-enyl)naphthalene-1,4-dione, 1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-, 2-Deoxylapachol, DESOXYLAPACHOL, M5RT9GV702, NSC 123507, NSC-123507, UNII-M5RT9GV702, CHEBI:4414, CHEBI:28192, DTXSID40189186, 1,4-Naphthoquinone, 2-(3-methyl-2-butenyl)-, 2-(3-Methylbut-2-en-1-yl)naphthalene-1,4-dione, 2-(3-METHYL-2-BUTENYL)-1,4-NAPHTHOQUINONE, 1,4-NAPHTHALENEDIONE, 2-(3-METHYL-2-BUTEN-1-YL)-, prenylnaphthoquinone, 2-Demethylmenaquinone, 2-demethylmenaquinones, a 2-demethylmenaquinone, CHEMBL32570, SCHEMBL2682330, DTXCID70111677, BCP32056, DAA56890, HY-N3733, NSC123507, AKOS032948786, DA-62776, MS-23280, CS-0024127, E72228, Q27106375, 2-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione, 2-Deoxylapachol, 1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)- |
|---|---|
| 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=CCC=CC=O)ccC6=O))cccc6)))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(3-methylbut-2-enyl)naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSDFYZPKJKRCRR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.689 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.444 |
| Synonyms | deoxylapachol |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, CC=C(C)C |
| Compound Name | Deoxylapachol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.27 |
| 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 |
| Esol | -3.740881470588235 |
| Inchi | InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3 |
| Smiles | CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C |
| Nring | 2.0 |
| 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 Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dicentra Formosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhynchosia Rufescens (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tecomella Undulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all