Zoapatanolide A
PubChem CID: 6448268
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| Compound Synonyms | Zoapatanolide A, BRN 4764017, 84886-38-4, 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,8,9,11a-octahydro-5,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aS-(3aR*,4S*(Z),5S*,6E,9S*,10Z,11aS*))-, ((3aS,4R,5R,6E,9R,10Z,11aR)-5,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (Z)-2-methylbut-2-enoate, (3AR,4S,5S,9S,11ar)-5,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2E)-2-methylbut-2-enoic acid, (3AR,4S,5S,9S,11ar)-5,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoic acid, [(3aS,4R,5R,6E,9R,10Z,11aR)-5,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| 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=C/C=O)OCCO)/C=CCC/C=CC[C@@H]%10C=C)C=O)O5))))))/C))O))))/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 | 1.0 |
| Iupac Name | [(3aS,6Z,10Z)-5,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-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 | BXFQVBKJGJTIAT-CGSFVSGYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | zoapatanolide a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CO |
| Compound Name | Zoapatanolide A |
| 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)26-18-16-13(5)20(24)25-15(16)9-12(4)14(21)8-7-11(3)17(18)22/h6-7,9,14-18,21-22H,5,8H2,1-4H3/b10-6+,11-7-,12-9-/t14?,15?,16-,17?,18?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1[C@@H]2C(/C=C(\C(C/C=C(\C1O)/C)O)/C)OC(=O)C2=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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