Clausenamide
PubChem CID: 128412
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| Compound Synonyms | Clausenamide, 103541-15-7, (+)-Clausenamide, 109905-95-5, (3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one, 3-hydroxy-5-[hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one, Neoclausenamide, (3R,4S,5S)-3-HYDROXY-5-[(R)-HYDROXY-PHENYL-METHYL]-1-METHYL-4-PHENYL-P YRROLIDIN-2-ONE, Zetaclausenamide, CHEMBL508970, SCHEMBL6369855, DTXSID10908462, CHEBI:229080, (3R,4S,5S)-3-Hydroxy-5-((R)-hydroxyphenylmethyl)-1-methyl-4-phenylpyrrolidin-2-one, 2-Pyrrolidinone,3-hydroxy-5-((R)-hydroxyphenylmethyl)-1-methyl-4-phenyl-, (3R,4S,5S)-rel, DL-Xylonic acid, 3,4-dideoxy-4-(methylamino)-3-phenyl-5-C-phenyl-, gamma-lactam, (S*)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)C(C2CCCCC2)C1 |
| Deep Smiles | O[C@@H][C@H]NC)C=O)[C@@H][C@H]5cccccc6)))))))O)))))cccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C(CC2CCCCC2)N1 |
| Classyfire Subclass | Phenylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO3 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)C(Cc2ccccc2)N1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGYGSZOQGYRGIP-MWDXBVQZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2777777777777778 |
| Logs | -2.149 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.367 |
| Synonyms | clausenamide |
| Esol Class | Soluble |
| Functional Groups | CN(C)C(C)=O, CO |
| Compound Name | Clausenamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 297.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.859431163636364 |
| Inchi | InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m0/s1 |
| Smiles | CN1[C@@H]([C@@H]([C@H](C1=O)O)C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all