(1S,3R,4R,5R,9S)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4-(hydroxymethyl)-3,9-dimethyl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
PubChem CID: 21633001
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| 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 | CC1CC2CCCC3CCCC13C2 |
| Deep Smiles | OC/C=C/CC[C@@]CO))[C@H]C)C[C@@][C@@H]5CCC[C@@]C7)OC8=O)))C))))))))))))CO |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCCC3CCCC31C2 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,4R,5R,9S)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4-(hydroxymethyl)-3,9-dimethyl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O5 |
| Scaffold Graph Node Bond Level | O=C1OC2CCCC3CCCC13C2 |
| Inchi Key | UWTGBDCCWCEIBB-MMDFDTFJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | portulic lactone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, COC(C)=O |
| Compound Name | (1S,3R,4R,5R,9S)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-4-(hydroxymethyl)-3,9-dimethyl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O5/c1-14-10-20-12-18(2,25-17(20)24)7-3-4-16(20)19(14,13-23)8-5-15(11-22)6-9-21/h6,14,16,21-23H,3-5,7-13H2,1-2H3/b15-6-/t14-,16-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@]23C[C@](CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)(OC3=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Reference:ISBN:9788185042138