Reticuline
PubChem CID: 439653
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| Compound Synonyms | Reticuline, 485-19-8, (S)-Reticuline, (+)-Reticuline, d-Reticuline, L-(+)-Reticuline, S-(+)-Reticuline, Reticline, Reticulin, UNII-X35Z551WT4, CHEBI:16718, S-RETICULINE, X35Z551WT4, EINECS 207-611-3, BRN 4299976, RETICULINE, (+)-, RETICULINE, S-(+)-, (S)-1,2,3,4-TETRAHYDRO-1-[(3-HYDROXY-4-METHOXYPHENYL)METHYL]-6-METHOXY-2-METHYLISOQUINOLIN-7-OL, 5-21-06-00046 (Beilstein Handbook Reference), (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, (R,S)-Reticuline, (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, (S)-1,2,3,4-Tetrahydro-1-((3-hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2-methylisoquinolin-7-ol, 7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-1 ((3-HYDROXY-4-METHOXYPHENYL)METHYL)-6-METHOXY-2-METHYL-, (S)-, 7-ISOQUINOLINOL, 1,2,3,4-TETRAHYDRO-1-((3-HYDROXY-4-METHOXYPHENYL)METHYL)-6-METHOXY-2-METHYL-, (1S)-, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((3-hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2-methyl-,(S)-, CHEBI:26533, REN, (S)-(+)-reticuline, RETICULINE [MI], (+,-)-RETICULINE, SCHEMBL147597, CHEMBL235212, BHLYRWXGMIUIHG-HNNXBMFYSA-N, DTXSID001317199, HY-N1356, BDBM50187681, AKOS032948461, FR27708, AC-35156, DA-57400, MS-24943, 1ST179066, CS-0016764, NS00041820, C02105, F14598, A871916, AK-693/21212005, Q6122828, (1S)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol, (+)-Reticuline, L-(+)-Reticuline, (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, 207-611-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6O)))C[C@@H]NC)CCcc6ccO)cc6)OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275, n.a., P81908 |
| Iupac Name | (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHLYRWXGMIUIHG-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.094 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.936 |
| Synonyms | (+)-Reticuline, (S)-(+)-Reticuline, L-(+)-Reticuline, Reticline, Reticulin, Reticuline, S-(+)-Reticuline, (1S)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol, (S)-Reticulene, (S)-Reticuline, (+)-reticuline, (+)reticuline, (s)-reticuline, +-reticuline, l(+)-reticuline, reticuline, reticuline, (+), reticuline,(+) |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Reticuline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| 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 | -3.8845552000000003 |
| Inchi | InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)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 |
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FOUND_INto/from Aesculus Glabra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Annona Rensoniana (Plant) Rel Props:Reference: - 17. Outgoing r'ship
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FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
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