Gelomulide A
PubChem CID: 14286064
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| Compound Synonyms | Gelomulide A, [(1S,3R,8R,10S,11R,14S,16S)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate, AKOS032961875, CS-0024474 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C4CCCCC4CCC34CC4C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@@][C@@H]C6C)C))CC[C@][C@H]6C[C@H]OC=O)C=C5[C@H]9O%10)))C)))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CC2C(CC3C4CCCCC4CCC34OC24)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R,8R,10S,11R,14S,16S)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CC3C4CCCCC4CCC34OC24)O1 |
| Inchi Key | FEAJKDLCGUYWFP-YNWCVRRFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | gelomulide a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=C([C@H]2O[C@@]2(C)C)COC1=O |
| Compound Name | Gelomulide A |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15+,16+,18-,21-,22+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]3[C@@]4(CC[C@@H](C([C@H]4CC[C@@]35[C@@H]2O5)(C)C)OC(=O)C)C)OC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Suregada Lanceolata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Suregada Multiflora (Plant) Rel Props:Reference:ISBN:9788185042145