Portulal
PubChem CID: 5281393
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| Compound Synonyms | Portulal, 22571-65-9, CHEBI:8343, DTXSID101100359, C09175, Q27108052, (1R,2R,3aS,8aR)-2,3,4,7,8,8a-Hexahydro-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)-3-penten-1-yl]-1-(hydroxymethyl)-2,5-dimethyl-3a(1H)-azulenecarboxaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC/C=C/CC[C@@]CO))[C@H]C)C[C@][C@@H]5CCC=CC7)C))))))C=O))))))))CO |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,3aS,8aR)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulene-3a-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O4 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC2CC1 |
| Inchi Key | XNVGNPVDYXWYIA-OHWVBOLFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | portulal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CC=O, CO |
| Compound Name | Portulal |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@]1(CC/C(=C/CO)/CO)CO)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138