Ivalbin
PubChem CID: 286755
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| Compound Synonyms | IVALBIN, NSC145904, 7544-65-2, NSC 145904, 6-(1,3-Dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta(b)furan-2-one, 6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one, 6-(1,3-Dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one, 6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta(b)furan-2-one, CHEMBL1978414, DTXSID80996891, NSC-145904, NCI60_000989, 6-(1,3-dihydroxybutyl)-7-methyl-3-methylene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one, 6-(1,3-Dihydroxybutyl)-7-methyl-3-methylidene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CCCCC=CCCCCC7C)))OC=O)C5=C)))))))))O)))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC=CCC12 |
| Inchi Key | TVKYSIIBPQZNFW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ivalbin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC=C(C)C, CO |
| Compound Name | Ivalbin |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3 |
| Smiles | CC1CC2C(CC=C1C(CC(C)O)O)C(=C)C(=O)O2 |
| 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 Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9788185042053