Leonurine
PubChem CID: 161464
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| Compound Synonyms | Leonurine, 24697-74-3, 4-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE, 4-Guanidino-n-butyl syringate, 4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate, SCM-198, UNII-09Q5W34QDA, 09Q5W34QDA, LEONURINE [MI], Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester, 4-guanidino-1-butanol syringate, CHEBI:80843, DTXSID70179434, Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-((aminoiminomethyl)amino)butyl ester, Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine, SYRINGIC ACID .DELTA.-GUANIDINOBUTYL ESTER, 20027-21-8, (4-(4-HYDROXY-3,5-DIMETHOXYBENZOYLOXY)BUTYL)GUANIDINE, 4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate xhydrochloride, 4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate, 4-HYDROXY-3,5-DIMETHOXYBENZOIC ACID .DELTA.-GUANIDINOBUTYL ESTER, Leonurine?, SCM198, MFCD09839432, Leonurine-hydrochloride, 4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate, SCHEMBL2685302, CHEMBL1290284, DTXCID00101925, 4-hydroxy-3,5-dimethoxybenzoic acid delta-guanidinobutyl ester, BCP30159, HY-N0741, s3890, AKOS015920020, AKOS025395615, CCG-267591, CS-6071, DS-1032, FL73876, 1ST40158, DA-54852, C16985, SCM-198 pound>>SCM198 pound>>SCM 198, SYRINGIC ACID DELTA-GUANIDINOBUTYL ESTER, Q410290, 4-Carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6O))OC))))C=O)OCCCCN=CN)N |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H21N3O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNGSUWLDMZFYNZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.708 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.662 |
| Synonyms | Norboldine, SCM-198, 4-Guanidino-N-butyl syringate, 4-Carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoic acid, 4-guanidino-n-butyl syringate, leonurine |
| Esol Class | Very soluble |
| Functional Groups | CN=C(N)N, cC(=O)OC, cO, cOC |
| Compound Name | Leonurine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.148 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 311.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.8854137818181813 |
| Inchi | InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17) |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gallic acid and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all