Dehydromillettone
PubChem CID: 7040274
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| Compound Synonyms | Dehydromillettone, 6a,12a-Didehydromillettone, 43016-04-2, LMPK12060067, 7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-1(14),3(12),4(9),5,10,15,17(21),22-octaen-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2CCC3CC4CCCC4CC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | O=cc-cccOCOc5cc9OCc%13occ%17cccc6C=CCO6)C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2COC3CC4OCOC4CC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-1(14),3(12),4(9),5,10,15,17(21),22-octaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H16O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC=C4)COc1cc3c(cc1-2)OCO3 |
| Inchi Key | JOEPOINDECTPQI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dehydromillettone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cC=CC, cOC, coc |
| Compound Name | Dehydromillettone |
| Exact Mass | 376.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| 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 |
| Inchi | InChI=1S/C22H16O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8H,9-10H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC6=C(C=C5OC4)OCO6)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461