Scoparic acid C
PubChem CID: 44584623
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| Compound Synonyms | Scoparic acid C, CHEMBL478766, BDBM50478549, Methyl(1r,4ar,5s,8r,8ar)-8-benzoyloxy-5-(3-formylbut-3-enyl)-4a-methyl-6-methylidene-decalin-1-carboxylate |
|---|---|
| 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 | O=CC=C)CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))OC=O)cccccc6 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCCC2C(OC(O)C2CCCCC2)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O5 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 |
| Inchi Key | NTDJBAOUNYDJKY-YVIAOSTFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | scoparic acid c |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=C(C)C=O, CC(=O)O, cC(=O)OC |
| Compound Name | Scoparic acid C |
| Exact Mass | 424.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.5 |
| 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/C26H32O5/c1-17(16-27)11-12-20-18(2)15-21(31-23(28)19-9-6-5-7-10-19)22-25(20,3)13-8-14-26(22,4)24(29)30/h5-7,9-10,16,20-22H,1-2,8,11-15H2,3-4H3,(H,29,30)/t20-,21-,22-,25-,26-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1[C@@H](CC(=C)[C@H]2CCC(=C)C=O)OC(=O)C3=CC=CC=C3)(C)C(=O)O |
| 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