Mansonone F
PubChem CID: 94304
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| Compound Synonyms | Mansonone F, 5090-88-0, BZI06H42QB, 3,6,9-trimethylnaphtho[1,8-bc]pyran-7,8-dione, Naphtho[1,8-bc]pyran-7,8-dione, 3,6,9-trimethyl-, NSC-113136, 3,6,9-Trimethylnaphtho(1,8-bc)pyran-7,8-dione, 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione, Naphtho(1,8-bc)pyran-7,8-dione, 3,6,9-trimethyl-, NSC 113136, UNII-BZI06H42QB, CHEMBL197655, SCHEMBL3397051, WSRLWSPFIOAYST-UHFFFAOYSA-, DTXSID20198933, WSRLWSPFIOAYST-UHFFFAOYSA-N, Naphtho(1,8-bc)pyran-7,8-dione, 3,6,9-trimethyl- (8CI)(9CI), NSC113136, AKOS040747135, Naphtho[1,8-dione, 3,6,9-trimethyl-, NCI60_000295, DS-001066, HY-119528, CS-0068663, 3,6,9-Trimethylbenzo[de]chromene-7,8-dione, 3,6,9-Trimethylbenzo[de]chromene-7,8-dione #, InChI=1/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3 |
|---|---|
| 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 | Naphthoquinones |
| Deep Smiles | CC=COC=Ccc6cC=O)C%10=O)))cC)cc6))))))C |
| 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 | 498.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2OC=Cc3cccc(c32)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSRLWSPFIOAYST-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.769 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.615 |
| Synonyms | mansonone f |
| Esol Class | Soluble |
| Functional Groups | CC1=COC2=C(C)C(=O)C(=O)cc2c1 |
| Compound Name | Mansonone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| 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 | -2.8173662666666663 |
| Inchi | InChI=1S/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3 |
| Smiles | CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)C |
| Nring | 3.0 |
| 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 Arum Cucullatum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Tilliaceus (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Murraya Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all