Mansonone D
PubChem CID: 3083888
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| Compound Synonyms | Mansonone D, 5090-86-8, 1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione, Naphtho(2,1-b)furan-6,7-dione, 1,2-dihydro-1,5,8-triemthyl-, CHEMBL513280, SCHEMBL9863906, LTOSSAVPMIKCBC-UHFFFAOYSA-, DTXSID80965143, 1,5,8-Trimethyl-1,2-dihydronaphtho[2,1-b]furan-6,7-dione, InChI=1/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3 |
|---|---|
| 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 | CC1CCC2C3CCCC3CCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CccC6=O))cC)ccc6CC)CO5))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CCOC3CCC2C1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2c(ccc3c2CCO3)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTOSSAVPMIKCBC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.187 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.97 |
| Synonyms | mansonone d |
| Esol Class | Soluble |
| Functional Groups | CC1=CccC(=O)C1=O, cOC |
| Compound Name | Mansonone D |
| 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 | -3.201565466666666 |
| Inchi | InChI=1S/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3 |
| Smiles | CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3)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 Hibiscus Tilliaceus (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all