Arecoline
PubChem CID: 2230
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| Compound Synonyms | arecoline, 63-75-2, Arecolin, Arecaline, Arecholine, Methylarecaiden, Methylarecaidin, Arekolin, Arecoline base, Arecaidine methyl ester, 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, Arecholin, methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate, Methyl N-methyltetrahydronicotinate, methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate, N-Methyltetrahydronicotinic acid, methyl ester, Methyl 1,2,5,6-tetrahydro-1-methylnicotinate, NSC 56321, C8H13NO2, CCRIS 7688, Methyl N-methyl-1,2,5,6-tetrahydronicotinate, EINECS 200-565-5, NSC-56321, 1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester, BRN 0123045, 4ALN5933BH, CHEBI:2814, DTXSID3022617, NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, METHYL ESTER, 1-Methyl-delta(sup 3,4)tetrahydro-3-pyridinecarboxylate, ARECOLINE [MI], 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid methyl ester, DTXCID502617, 63-75-2 (free), N-Methyltetrahydropyridine-beta-carboxylic acid methyl ester, 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester, methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate, NCGC00015075-04, Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate, Methyl N-methyl-1,2,5, 6-tetrahydronicotinate, N-Methyl-.delta.-tetrahydronicotinic acid methyl ester, Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate, N-Methyltetrahydropyridine-.beta.-carboxylic acid methyl ester, MLS000028840, Arecaidine methyl ester, Arecoline base, Methyl arecaidin, Methylarecaidine, NSC56321, CAS-63-75-2, SMR000058258, UNII-4ALN5933BH, Arecoline_major, Methylarecaidine, MFCD00059167, arecoline, hydrobromide, Spectrum_000055, Prestwick0_000402, Prestwick1_000402, Prestwick2_000402, Prestwick3_000402, Spectrum2_000051, Spectrum3_001387, Spectrum4_000810, Spectrum5_001316, Lopac-A-6134, cid_9301, CHEMBL7303, Lopac0_000049, SCHEMBL44065, BSPBio_000324, BSPBio_002974, GTPL296, KBioGR_001299, KBioSS_000435, DivK1c_000810, SPBio_000201, SPBio_002263, BPBio1_000358, MEGxp0_001891, ACon1_002372, BDBM46858, KBio1_000810, KBio2_000435, KBio2_003003, KBio2_005571, KBio3_002194, pyranosyl)-?-D-galactopyranoside, NINDS_000810, WLN: T6N CUTJ A1 CVO1, ALBB-035732, NSC56321, Tox21_110079, BBL036229, AKOS000520752, Tox21_110079_1, CCG-204145, DB04365, SB54186, SDCCGMLS-0066647.P001, SDCCGSBI-0050038.P004, IDI1_000810, NCGC00015075-01, NCGC00015075-02, NCGC00015075-03, NCGC00015075-05, NCGC00015075-06, NCGC00015075-07, NCGC00015075-10, NCGC00015075-19, NCGC00162053-01, NCGC00162053-02, NCGC00162053-03, AC-34025, CAS-300-08-3, N-Methyl-beta-carboxylic acid methyl ester, SBI-0050038.P003, 1ST170173, Methyl N-methyl-1,5,6-tetrahydronicotinate, N-Methyl-beta -carboxylic acid methyl ester, CS-0022545, Methyl 1,5,6-tetrahydro-1-methylnicotinate, NS00002617, EN300-40737, AB00053580_08, AB00053580_09, L000795, Q423515, SR-01000075307-9, BRD-K88646909-004-05-5, BRD-K88646909-004-06-3, BRD-K88646909-004-10-5, BRD-K88646909-004-15-4, BRD-K88646909-004-16-2, 1,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester, Nicotinic acid,2,5,6-tetrahydro-1-methyl-, methyl ester, Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate #, 3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, methyl ester, methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate, hydrobromide, 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, methyl ester, 4-Nitrophenyl 2-Acetamido-2-deoxy-(6-O-2-acetamido-2-deoxy-?-D-gluco-, 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid methyl ester, hydrobromide, 200-565-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COC=O)C=CCCNC6)C |
| Heavy Atom Count | 11.0 |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11229, Q8VH26, P08482, P10980, Q05941, P08172, P20309, P08173, P12657, Q9ERZ4, Q9ERZ3, P08912, n.a., P12390, P08483, P08485, P02545, P10828, P97697, P02791, Q13951, O89049, P49798, P25094, A9XFY4, O35505, O95342, P0DTD1, P10275, P05412 |
| Iupac Name | methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.3 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO2 |
| Scaffold Graph Node Bond Level | C1=CCNCC1 |
| Inchi Key | HJJPJSXJAXAIPN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Arecaidine methyl ester, Arecaline, Arecholine, Arekolin, Methylarecaiden, Methylarecaidin, 1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester, Arecholin, Arecolin, Arecoline base, Arecoline hydrobromide, Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate, Methyl 1,2,5,6-tetrahydro-1-methylnicotinate, Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate, Methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate, Methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate, Methyl N-methyl-1,2,5, 6-tetrahydronicotinate, Methyl N-methyl-1,2,5,6-tetrahydronicotinate, Methyl N-methyltetrahydronicotinate, N-Methyl-beta -carboxylic acid methyl ester, N-Methyltetrahydronicotinic acid, methyl ester, Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, arecholine, arecoline |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C(=O)OC, CN(C)C |
| Compound Name | Arecoline |
| Kingdom | Organic compounds |
| Exact Mass | 155.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 155.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 |
| Smiles | CN1CCC=C(C1)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkaloids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7335107 - 3. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279