Mansonone E
PubChem CID: 94303
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| Compound Synonyms | Mansonone E, 5090-87-9, 3,6,9-Trimethyl-2,3-dihydrobenzo[de]chromene-7,8-dione, 2,3-Dihydro-3,6,9-trimethylnaphtho[1,8-bc]pyran-7,8-dione, Naphtho(1,8-bc)pyran-7,8-dione, 2,3-dihydro-3,6,9-trimethyl-, Naphtho[1,8-bc]pyran-7,8-dione, 2,3-dihydro-3,6,9-trimethyl-, 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8-tetraene-10,11-dione, 4,8,12-trimethyl-2-oxatricyclo(7.3.1.05,13)trideca-1(12),5(13),6,8-tetraene-10,11-dione, CHEMBL362672, SCHEMBL7755715, DTXSID40965144, BDBM50493328, 3,6,9-Trimethyl-2,3-dihydrobenzo[de]chromene-7,8-dione #, 3,6,9-Trimethyl-2,3-dihydronaphtho[1,8-bc]pyran-7,8-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC(C1C)C32 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CCCOC=CC)C=O)C=O)cc6c%10ccc6C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CC2OCCC3CCCC(C1O)C32 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11388, n.a. |
| Iupac Name | 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8-tetraene-10,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1044 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2OCCc3cccc(c32)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYWTYRLIJCHSLJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.401 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.8 |
| Synonyms | mansonone e |
| Esol Class | Soluble |
| Functional Groups | COC1=C(C)C(=O)C(=O)cc1 |
| Compound Name | Mansonone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.025165466666666 |
| Inchi | InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3 |
| Smiles | CC1COC2=C(C(=O)C(=O)C3=C(C=CC1=C32)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (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 Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all