Talcarpine
PubChem CID: 11131571
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| Compound Synonyms | Talcarpine, (1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraene-17-carbaldehyde, (1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8-tetraene-17-carbaldehyde, CHEMBL2332140, 38990-08-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids, Corynanthe type |
| Deep Smiles | O=C[C@@H][C@H]C)OC[C@@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6)))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraene-17-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTXSRNQQLHZNTH-YONURWJNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.297 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.97 |
| Synonyms | talcarpine |
| Esol Class | Soluble |
| Functional Groups | CC=O, CN(C)C, COC, cn(c)C |
| Compound Name | Talcarpine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.512196200000001 |
| Inchi | InChI=1S/C21H26N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,10,12,14,16-17,19-20H,8-9,11H2,1-3H3/t12-,14-,16+,17+,19-,20-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)C=O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all