portulide A
PubChem CID: 24978616
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| Compound Synonyms | portulide A, MLS000575000, CHEMBL1719856, HMS2268E22, SMR001215800 |
|---|---|
| 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 | CC1CCC23CCCCC2CCCC13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC/C=C/CC[C@@]C)[C@H]CO))CC[C@][C@@H]6CCC=C6C=O)OC9)))))))))))))))CO |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCC23CCCCC2CCCC13 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O5 |
| Scaffold Graph Node Bond Level | O=C1OCC23CCCCC2CCC=C13 |
| Inchi Key | URVFXLGNJAMGFU-HSTHLEMDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | portulide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C1CCOC1=O, CO |
| Compound Name | portulide A |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O5/c1-19(8-5-14(11-22)7-10-21)15(12-23)6-9-20-13-25-18(24)16(20)3-2-4-17(19)20/h3,7,15,17,21-23H,2,4-6,8-13H2,1H3/b14-7-/t15-,17+,19-,20+/m0/s1 |
| Smiles | C[C@@]1([C@@H](CC[C@]23[C@@H]1CCC=C2C(=O)OC3)CO)CC/C(=C/CO)/CO |
| 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 Pilosa (Plant) Rel Props:Reference:ISBN:9788185042138