Portulene
PubChem CID: 46902093
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | portulene, (Z)-2-(2-((1R,7R,8R,9R,11S)-11-hydroxy-3,9-dimethyl-12-oxatricyclo(6.3.2.01,7)tridec-3-en-8-yl)ethyl)but-2-ene-1,4-diol, (Z)-2-[2-[(1R,7R,8R,9R,11S)-11-hydroxy-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-3-en-8-yl]ethyl]but-2-ene-1,4-diol, MLS000574960, SMR001215792 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CCCC2(CC1)CC3 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC/C=C/CC[C@]CO[C@][C@@H]5CCC=CC7)C))))))[C@H]C[C@H]7C)))O))))))))CO |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC2C3CCCC2(CC1)OC3 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-2-[2-[(1R,7R,8R,9R,11S)-11-hydroxy-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-3-en-8-yl]ethyl]but-2-ene-1,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O4 |
| Scaffold Graph Node Bond Level | C1=CCC23CCCC(CO2)C3CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRXVBCYCCXXJHE-IXHPFPMNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.054 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.84 |
| Synonyms | portulene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO, COC |
| Compound Name | Portulene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6419264000000005 |
| Inchi | InChI=1S/C20H32O4/c1-14-4-3-5-17-19(8-6-16(12-22)7-9-21)13-24-20(17,11-14)18(23)10-15(19)2/h4,7,15,17-18,21-23H,3,5-6,8-13H2,1-2H3/b16-7-/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]23CC(=CCC[C@@H]2[C@@]1(CO3)CC/C(=C/CO)/CO)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Reference:ISBN:9788185042138