Mansonone C
PubChem CID: 21742
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| Compound Synonyms | Mansonone C, 5574-34-5, 1,2-Naphthalenedione, 3,8-dimethyl-5-(1-methylethyl)-, 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione, CHEBI:6689, CHEMBL508283, DTXSID80204286, 1,2-Naphthoquinone, 5-isopropyl-3,8-dimethyl-, 5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione, 3,8-Dimethyl-5-isopropyl-1,2-naphthalenedione, AC1L2IZM, Mansonone O, SureCN9863621, SCHEMBL9863621, DTXCID80126777, 5-Isopropyl-3,8-dimethyl-1,2-naphthalenedione #, Q27107297 |
|---|---|
| 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 | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=Ccccccc6C=O)C%10=O))))C))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O2 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | GREWJSSEUGRGIT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.526 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.988 |
| Synonyms | mansonone c |
| Esol Class | Soluble |
| Functional Groups | CC1=CccC(=O)C1=O |
| Compound Name | Mansonone C |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Esol | -3.5610806705882356 |
| Inchi | InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3 |
| Smiles | CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=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 Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Agave Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all