Cephaeline
PubChem CID: 442195
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| Compound Synonyms | Cephaeline, 483-17-0, Cephaelin, Cepheline, Dihydropsychotrine, (-)-Cephaeline, 7',10,11-Trimethoxyemetan-6'-ol, CHEBI:3533, (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol, UNII-QA971541A1, CEPHAELINE [MI], EINECS 207-591-6, DTXSID501016520, QA971541A1, 5483-17-0, Emetan-6'-ol, 7',10,11-trimethoxy-, GNF-Pf-307, (1R)-1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-6-ISOQUINOLINOL, 6-ISOQUINOLINOL, 1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-, (1R)-, NSC32944, Cephaelinel, (1R)-1-(((2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizin-2-yl)methyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol, Prestwick0_000428, Prestwick1_000428, Prestwick2_000428, Prestwick3_000428, BSPBio_000416, SCHEMBL181711, SPBio_002355, BPBio1_000458, CHEMBL255708, MEGxp0_001992, ACon1_001325, DTGZHCFJNDAHEN-OZEXIGSWSA-N, DTXCID401474711, GLXC-20548, HY-N4118, BDBM50478475, AKOS030242139, FC19891, NCGC00180626-04, DA-62210, MS-28608, NCI60_002878, 1ST162321, CS-0032129, NS00041514, C09390, G60956, Q5063249, SR-02000000200-1, BRD-K80348542-001-01-4, BRD-K80348542-339-03-4, (1R)-1-[[(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy -6-isoquinolinol, 7',10,11-Trimethoxyemetan-6'-ol, Cepheline, 207-591-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Emetine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P20701, n.a. |
| Iupac Name | (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTGZHCFJNDAHEN-OZEXIGSWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.548 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.926 |
| Synonyms | cephaeline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC |
| Compound Name | Cephaeline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.283 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| 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 | -5.376532870588236 |
| Inchi | InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Lamarckii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Psychotria Klugii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all