Lappaphen-b
PubChem CID: 13856337
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| Compound Synonyms | lappaphen-b |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C(C)CC2C1CCC(C)C1CCC(C)C12)C1CCC(C2CCCC2)C1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#Cccccs5)ccccs5)C=O)C[C@]O)C=O)O[C@H]C5CCC=C)[C@@H][C@@H]7C=C)CC5 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(CC(O)C3CCC(C4CCCS4)S3)C(O)OC2C2C(C)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,6aS,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H26O4S2 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(CC(=O)c3ccc(-c4cccs4)s3)C(=O)OC2C2C(=C)CCC12 |
| Inchi Key | WKQBNYGTPIGLMV-QRRMNICLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lappaphen-b |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O, cC#CC, cC(C)=O, csc |
| Compound Name | Lappaphen-b |
| Exact Mass | 478.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.127 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3/t18-,19?,24+,25+,27-/m1/s1 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C[C@]3(C4CCC(=C)[C@H]5CCC(=C)[C@@H]5[C@H]4OC3=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:ISBN:9788172362089