Dysobinin
PubChem CID: 11167838
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| Compound Synonyms | Dysobinin, 6beta-acetoxyazadirone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H][C@H]OC=O)C)))[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,6R,7S,8R,9R,10R,13S,17R)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFSQXYZMHUBVJU-RJNNDOBXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.703 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.018 |
| Synonyms | 6α-acetoxyazadirone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC=C(C)C, coc |
| Compound Name | Dysobinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| 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 |
| Esol | -6.03107137777778 |
| Inchi | InChI=1S/C30H38O6/c1-17(31)35-24-25-27(3,4)23(33)11-14-29(25,6)22-10-13-28(5)20(19-12-15-34-16-19)8-9-21(28)30(22,7)26(24)36-18(2)32/h9,11-12,14-16,20,22,24-26H,8,10,13H2,1-7H3/t20-,22+,24+,25-,26+,28-,29+,30-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@](C=CC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]1OC(=O)C)C)C5=COC=C5)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Cumingianus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all