Lyoniol B
PubChem CID: 168846
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| Compound Synonyms | Lyoniol B, Deacetyllyoniatoxin, DTXSID40276585, Grayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, (2-beta,3-beta,6-beta,7-alpha)-, 7,9a-alpha-Methano-9aH-cyclopenta(b)heptalene-4,8,10,11,11a-beta,(1H)-pentol, 2-beta,3-beta-epoxy-2,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10-beta,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-, 28894-74-8, (2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol, (2S,3S,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol, 28836-75-1, (2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecane-2,3,4,10,15-pentol, DTXCID20227853, Grayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, (2-beta,3-beta,6-beta,7-alpha)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3C(CCC24CCC1C4)CC1CC13 |
| Np Classifier Class | Grayanotoxane diterpenoids |
| Deep Smiles | O[C@@H][C@@H]O)[C@@]O)[C@H][C@][C@H]C7C[C@@H][C@]C5)C)O))CC6))))))C)O))[C@H][C@@H]C5C)C))O3 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3C(CCC24CCC1C4)CC1OC13 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O6 |
| Scaffold Graph Node Bond Level | C1CC2CC3C(CCC24CCC1C4)CC1OC13 |
| Inchi Key | PEPXNJLMNKYXFN-SUYOHCKESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | lyoniol b |
| Esol Class | Very soluble |
| Functional Groups | CO, C[C@H]1O[C@H]1C |
| Compound Name | Lyoniol B |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14+,15-,17+,18+,19?,20-/m0/s1 |
| Smiles | C[C@]1(CC23C[C@@H]1CC[C@H]2[C@@]([C@@H]4[C@H]5[C@H](O5)C([C@]4([C@@H]([C@H]3O)O)O)(C)C)(C)O)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 Lyonia Ovalifolia (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729