Diosbulbin-D
PubChem CID: 21723241
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| Compound Synonyms | DIOSBULBIN-D, FS-8939, 15,16-Epoxy-19-nor-6-oxo-13(16),14-clerodadiene-17,12:18,2-diolide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC(C)C1C3CC(CC3C)CC21 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=CO[C@@H]C[C@@][C@@H]6CC=O)[C@H][C@H]6C[C@@H]C[C@H]6C=O)O5)))))))))))C)))ccocc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C(O)OC(C3CCOC3)CC2C2CC3CC(C(O)O3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione |
| Class | Naphthopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O6 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC(=O)C1C3CC(CC21)OC3=O |
| Inchi Key | FJCWYLRNGKSUCH-OXIVVSFQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Neodiosbulbin, Diosbulbin D, diosbulbin d, diosbulbin-d |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC(C)=O, coc |
| Compound Name | Diosbulbin-D |
| Kingdom | Organic compounds |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3/t10-,11+,12+,13+,15-,16+,19-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@H]3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthopyrans |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Bulbifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279