Scoparic acid A
PubChem CID: 44584621
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| Compound Synonyms | Scoparic acid A, CHEBI:66441, CHEMBL478591, DTXSID001101247, EX-A8129, BDBM50046957, Q27135002, (1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid, (1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(CC(C)C2CCCCC2)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | OC/C=C/CC[C@@H]C=C)C[C@H][C@@H][C@]6C)CCC[C@@]6C)C=O)O))))))))OC=O)cccccc6))))))))))))))C |
| Heavy Atom Count | 32.0 |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | A3KMY8, P37238 |
| Iupac Name | (1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O5 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCCC2C(OC(=O)c2ccccc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIQOHSBJFWWSAH-ZYEVQTAUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.412 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.896 |
| Synonyms | scoparic acid a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C, CC(=O)O, CO, cC(=O)OC |
| Compound Name | Scoparic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 440.6 |
| 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 |
| Esol | -5.748146 |
| Inchi | InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1 |
| Smiles | C/C(=C\CO)/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 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all