Wightionolide
PubChem CID: 76326826
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| Compound Synonyms | WIGHTIONOLIDE, 3-{2-[2,5,5-tris(hydroxymethyl)-8a-methyldecahydro-1-naphthalenyl]ethyl}-2(5H)-furanone, 4-(2-((1R,2S,4aS,8aS)-2,5,5-tris(hydroxymethyl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethyl)-2H-furan-5-one, 4-[2-[(1R,2S,4aS,8aS)-2,5,5-tris(hydroxymethyl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one, CHEMBL2269920, AKOS040740314, AK-693/21164006, 55803-62-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1CCC1CCCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC[C@H]CC[C@H][C@@][C@@H]6CCC=CCOC5=O)))))))))C)CCCC6CO))CO |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCCC1CCC1CCCC2CCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1R,2S,4aS,8aS)-2,5,5-tris(hydroxymethyl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O5 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCC1CCCC2CCCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISJXTDPNEXILTC-VXNCWWDNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.85 |
| Logs | -2.186 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.368 |
| Synonyms | wightionolide |
| Esol Class | Soluble |
| Functional Groups | CC1=CCOC1=O, CO |
| Compound Name | Wightionolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| 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 | -3.141320200000001 |
| Inchi | InChI=1S/C20H32O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,15-17,21-23H,2-6,8-13H2,1H3/t15-,16-,17+,19+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@@H]([C@H]2CCC3=CCOC3=O)CO)(CO)CO |
| 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 Andrographis Atropurpurea (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all