Diosbulbinoside D
PubChem CID: 181843
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| Compound Synonyms | Diosbulbinoside D, 66756-59-0, DTXSID10985334, CHEBI:178149, (1R,5S,8S,10S,11S,13R)-8-(uran-3-yl)-10-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadec-2-ene-6,15-dione, 2-(Furan-3-yl)-11b-methyl-4,8-dioxo-1,4,4a,5,7,8,10,11,11a,11b-decahydro-2H-7,10-methanopyrano[4,3-g][3]benzoxepin-6-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1C3CC(CC3C)CC21 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=C[C@H]C[C@@H]C[C@H]6[C@][C@H]C%10)C=O)O[C@@H]C6)ccocc5)))))))))C))))OC5=O)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1C3CC(CC21)OC3O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,5S,8S,10S,11S,13R)-8-(furan-3-yl)-10-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadec-2-ene-6,15-dione |
| Class | Naphthopyrans |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O11 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1=C(OC3CCCCO3)CC3C(=O)OC(c4ccoc4)CC3C1C2 |
| Inchi Key | KXNADXBKEHOTDP-DRXALLTBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Diosbulbinoside D, diosbulbinoside d, diosbulbinoside-d |
| Esol Class | Soluble |
| Functional Groups | CC(O[C@@H](C)OC)=C(C)C, CO, COC(C)=O, coc |
| Compound Name | Diosbulbinoside D |
| Kingdom | Organic compounds |
| Exact Mass | 506.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=COC=C6 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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