Scoparic acid B
PubChem CID: 44584622
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| Compound Synonyms | Scoparic acid B, CHEMBL478592, BDBM50478550 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1 |
| Np Classifier Class | Norlabdane diterpenoids |
| Deep Smiles | CC=O)CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))OC=O)cccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,5R,8R,8aR)-8-benzoyloxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O5 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 |
| Inchi Key | AHUXFULECQULHT-PNRNOZNXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | scoparic acid b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(C)=O, cC(=O)OC |
| Compound Name | Scoparic acid B |
| Exact Mass | 412.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 412.5 |
| Gi Absorption | True |
| 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/C25H32O5/c1-16-15-20(30-22(27)18-9-6-5-7-10-18)21-24(3,19(16)12-11-17(2)26)13-8-14-25(21,4)23(28)29/h5-7,9-10,19-21H,1,8,11-15H2,2-4H3,(H,28,29)/t19-,20-,21-,24-,25-/m1/s1 |
| Smiles | CC(=O)CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042138; ISBN:9788185042145