Zoapatanolide B
PubChem CID: 5458914
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| Compound Synonyms | Zoapatanolide B, NSC380467, [(6Z,10Z)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate, ((6Z,10Z)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-5-yl) (Z)-2-methylbut-2-enoate, (3AS,4S,5S,9R,11as)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-5-yl (2Z)-2-methylbut-2-enoic acid, (3AS,4S,5S,9R,11as)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-5-yl (2Z)-2-methylbut-2-enoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CC=O)OC/C=CCCO)/C=CCCC%10O))C=C)C=O)O5))))))/C)))))/C)))))/C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6Z,10Z)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CCCC=CCCC12 |
| Inchi Key | ILHXFEFUBORMRT-KAFDAXIMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | zoapatanolide b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C/C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Zoapatanolide B |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O6/c1-6-10(2)19(23)26-18-11(3)7-8-14(21)12(4)9-15-16(17(18)22)13(5)20(24)25-15/h6-7,9,14-18,21-22H,5,8H2,1-4H3/b10-6-,11-7-,12-9- |
| Smiles | C/C=C(/C)\C(=O)OC/1C(C2C(/C=C(\C(C/C=C1/C)O)/C)OC(=O)C2=C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Blainvillea Acmella (Plant) Rel Props:Reference:ISBN:9788185042138