Gibbane-1,10-dicarboxylic acid, 2,3-epoxy-4a,7-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,3beta,4aalpha,4bbeta,10beta)-
PubChem CID: 443449
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| Compound Synonyms | Gibberellin A6, Gibbane-1,10-dicarboxylic acid, 2,3-epoxy-4a,7-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,3beta,4aalpha,4bbeta,10beta)-, LMPR0104170013 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC1CCC2C12CC(C)C(C4CC4C1)C2C3 |
| Np Classifier Class | Gibberellins |
| Deep Smiles | OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))C[C@H][C@@H]C6C)C=O)O7)))O3 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C12CC4OC4C(C(O)O1)C2C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,5S,8S,9S,10R,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-9-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C12CC4OC4C(C(=O)O1)C2C3 |
| Inchi Key | XNBWKKYPKJHUKD-JXHFLFEZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | gibberellin a6 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(=O)OC, CO, C[C@@H]1O[C@@H]1C |
| Compound Name | Gibbane-1,10-dicarboxylic acid, 2,3-epoxy-4a,7-dihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,3beta,4aalpha,4bbeta,10beta)- |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16?,17-,18-,19+/m0/s1 |
| Smiles | CC12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@H]6[C@@H]1O6)OC2=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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