Isomillettone
PubChem CID: 44257399
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| Compound Synonyms | Isomillettone, DTXSID101102129, LMPK12060011, 22256-05-9, [1,3]Dioxolo[6,7][1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-12(5H)-one, 2,3,4a,11b-tetrahydro-2-(1-methylethenyl)-, (2R,4aS,11bS)- |
|---|---|
| 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 | CC1C2CCC3CCCC3C2CC2CCC3CC4CCCC4CC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | CC=C)COccC5)cOCCOccC6C=O)c%10cc%14)))))cccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CC4OCOC4CC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H18O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4cc5c(cc4C12)OCO5)CCO3 |
| Inchi Key | GMPWOFIFBQYNHH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isomillettone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Isomillettone |
| Exact Mass | 378.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H18O6/c1-10(2)15-6-13-14(27-15)4-3-11-21(23)20-12-5-17-18(26-9-25-17)7-16(12)24-8-19(20)28-22(11)13/h3-5,7,15,19-20H,1,6,8-9H2,2H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4C3=O)OCO6 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461