Diosbulbin B
PubChem CID: 9974762
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| Compound Synonyms | Diosbulbin B, 20086-06-0, (1S,3R,5S,6R,8R,11R,12S,13S)-3-(Furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione, (2R,3aS,6S,6aS,7R,10R,11aR,11bS)-2-(Furan-3-yl)-11b-methyloctahydro-4H-3a,6:7,10-dimethanofuro[2,3-c]oxepino[4,5-e]oxepine-4,8(6H)-dione, Diosbulbin-B, MFCD16660673, DiosbulbinB, CHEBI:175358, GLXC-14023, s9422, AKOS030632866, CCG-267968, FD73894, AC-34284, BS-15889, DA-62905, (1S,3R,5S,6R,8R,11R,12S,13S)-3-(uran-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1C1C3CC(C)C4(CC(C5CCCC5)CC4C1C2)C3 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=CO[C@H]C[C@@H]5[C@H][C@H]OC=O)[C@]C5)[C@@][C@@H]7C%11))C)C[C@@H]O5)ccocc5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OC2CC1C1C3CC4(OC(C5CCOC5)CC4C1C2)C(O)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,5S,6R,8R,11R,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O6 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1C3CC4(OC(c5ccoc5)CC4C1C2)C(=O)O3 |
| Inchi Key | QEANLIISUSNNDX-YHPVUIEZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | diosbulbin b, diosbulbin-b |
| Esol Class | Soluble |
| Functional Groups | COC, COC(C)=O, coc |
| Compound Name | Diosbulbin B |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1 |
| Smiles | C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@@H]5C[C@H]4C(=O)O5)OC3=O)C6=COC=C6 |
| 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 Dioscorea Bulbifera (Plant) Rel Props:Source_db:npass_chem_all