(+-)-Laudanosine
PubChem CID: 15548
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| Compound Synonyms | Laudanosine, DL-Laudanosine, 1699-51-0, (+-)-Laudanosine, 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, (R,S)-Laudanosine, Laudanosine (R,S), 20412-65-1, C21H27NO4, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline, NSC35045, Isoquinoline,1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R)-, SMR000064381, EINECS 216-923-9, NSC 94267, Veraisoquin, dl-Laudanosin, AI3-61890, NSC-35045, Prestwick_292, MFCD00006910, 5',8-Dimethoxylaudanosine hydrochloride, (A+/-)-Laudanosine, Spectrum_000863, (.+-.)-Laudanosine, SpecPlus_000088, Prestwick0_000591, Prestwick1_000591, Prestwick2_000591, Prestwick3_000591, Spectrum2_000663, Spectrum3_000112, Spectrum4_000934, Spectrum5_001625, (.+/-.)-Laudanosine, (+-)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinoline, DL-Laudanosine (Standard), 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, CHEMBL1407, ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-VERATRYL-, (+-)-, Oprea1_379167, BSPBio_000462, BSPBio_001724, KBioGR_001488, KBioSS_001343, MLS000060551, MLS002634637, DivK1c_006184, SCHEMBL466529, SPBio_000725, SPBio_002681, BPBio1_000510, CHEBI:91599, KBio1_001128, KBio2_001343, KBio2_003911, KBio2_006479, KBio3_000864, DTXSID00871873, HMS1569H04, HMS2096H04, HMS2271K11, AAA08563, EX-A3381, NSC94267, BDBM50270376, CCG-38566, NSC-94267, NSC331268, STL570293, AKOS001094404, AKOS022144164, FL52345, HY-122489R, NSC-331268, (1)-1-((3,4-Dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoqu inoline, NCGC00017301-02, NCGC00142367-01, AS-37336, Isoquinoline, 1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (+-)-, DB-043801, DB-180391, HY-122489, AB00052572, CS-0085743, DL-Laudanoside, N-Methyltetrahydropapaverine, NS00002032, EN300-180011, AB00052572-12, BRD-A24817035-001-05-4, Q27163429, Z57474215, Isoquinoline,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratryl-, (.+/-.)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinoline, 1,2,3,4-Tetrahydro-6,7-dimethoxy-1-(3,4-dimethoxybenzyl)-2-methylisoquinoline, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratryl-, (.+/-.)-, Isoquinoline,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratryl-, (.+-.)-, Isoquinoline,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (.+/-.)-, Isoquinoline,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (.+-.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC)))))CCNC)CCcc6ccOC))cc6)OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | Alkaloid from Papaver somniferum (opium poppy). (S)-Laudanosine is found in opium poppy. |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303, P02545, Q99714, B2RXH2, P00352, P28482, P00811, P83916, Q9UNA4, O94925, P17405, P63092, Q9NUW8, Q9Y6L6, Q9NPD5, P12392, P12390, Q8R493, P36544, n.a. |
| Iupac Name | 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT149, NPT48, NPT94, NPT282 |
| Xlogp | 3.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H27NO4 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGPAYJZAMGEDIQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.785 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 3.085 |
| Synonyms | Laudanosine, (+) laudanosin, (+) laudanosine, (-) laudanosin, (s)-laudanosine, laudanosine |
| Substituent Name | Benzylisoquinoline, O-dimethoxybenzene, Dimethoxybenzene, Tetrahydroisoquinoline, Methoxybenzene, Phenol ether, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Tertiary aliphatic amine, Tertiary amine, Azacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | (+-)-Laudanosine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 357.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.313828461538462 |
| Inchi | InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all