11(13)-Dehydroivaxillin
PubChem CID: 435723
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| Compound Synonyms | 11(13)-Dehydroivaxillin, 87441-73-4, 5,10-Dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one, NSC374720, 11,13-Dehydroeriolin, ERIOLIN,13, DTXSID20331146, MDA44173, AKOS032948409, NSC-374720, DA-59832, 1a,7a-Dimethyl-5-methylidenedecahydrobisoxireno[4,5:8,9]cyclodeca[1,2-b]furan-4(1aH)-one, 5,10-DIMETHYL-15-METHYLIDENE-4,9,13-TRIOXATETRACYCLO[10.3.0.0(3),?.0?,(1)?]PENTADECAN-14-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC3CCC3CC3CC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=COCCC5=C))CCOC3C)CCCCC%11)C)O3 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3OC3CCC3OC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3OC3CCC3OC3CC12 |
| Inchi Key | SSZZFAJCDFWCJW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 11(13)-dehydro-eriolin, 11(13)-dehydroivaxillin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC1OC1(C)C |
| Compound Name | 11(13)-Dehydroivaxillin |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3 |
| Smiles | CC12CCC3C(O3)(CC4C(CC1O2)C(=C)C(=O)O4)C |
| 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 Carpesium Abrotanoides (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279