Deoxyandrographolide
PubChem CID: 21679042
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| Compound Synonyms | Deoxyandrographolide, 79233-15-1, ANDROGRAPHOLIDE, DEOXY-, 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one, CHEMBL4454267, DTXSID60616868, GLXC-14815, HY-N0857, AKOS015965180, CS-3655, AC-20219, AC-34642, DA-62772, MS-25055, XD167682, 3-{2-[(4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}furan-2(5H)-one, 3-{2-[(4AS,5R,6R,8AR)-6-HYDROXY-5-(HYDROXYMETHYL)-2,5,8A-TRIMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL]ETHYL}-5H-FURAN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCC1CCCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids, Secolabdane diterpenoids |
| Deep Smiles | OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C6CCC=CCOC5=O)))))))))C)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCCC1CCC1CCCC2CCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCC1=CCCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DAXSYTVXDSOSIE-HNJRGHQBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.807 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.343 |
| Synonyms | deoxyandrographolide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1=CCOC1=O, CO |
| Compound Name | Deoxyandrographolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4766272000000003 |
| Inchi | InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,16-17,21-22H,4-8,10-12H2,1-3H3/t16-,17+,19-,20-/m0/s1 |
| Smiles | CC1=C([C@@]2(CC[C@H]([C@@]([C@H]2CC1)(C)CO)O)C)CCC3=CCOC3=O |
| Nring | 3.0 |
| 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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all