Picrasidine C
PubChem CID: 5315685
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Picrasidine C, 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)butan-1-one, 4-(4,8-dimethoxy-9H-pyrido(3,4-b)indol-1-yl)-2-methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)butan-1-one, 88142-61-4, CHEMBL1086620, SCHEMBL10931282, 4-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)-1-butanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COCC=O)cncccc6[nH]cc5cccc6))))))))))))))CCcncccc6[nH]cc5cccc6OC)))))))))))OC |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | OC(CCCC1NCCC2C3CCCCC3NC12)C1NCCC2C3CCCCC3NC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)butan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H26N4O4 |
| Scaffold Graph Node Bond Level | O=C(CCCc1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNSOWPJAPJEOEO-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.2068965517241379 |
| Logs | -5.792 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.314 |
| Synonyms | picrasidine c |
| Esol Class | Poorly soluble |
| Functional Groups | COC, cC(C)=O, cOC, c[nH]c, cnc |
| Compound Name | Picrasidine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.195 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.0104162 |
| Inchi | InChI=1S/C29H26N4O4/c1-35-21-10-6-8-18-24-23(37-3)15-31-20(27(24)33-25(18)21)11-12-22(36-2)29(34)28-26-17(13-14-30-28)16-7-4-5-9-19(16)32-26/h4-10,13-15,22,32-33H,11-12H2,1-3H3 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(C(=O)C4=NC=CC5=C4NC6=CC=CC=C56)OC)OC |
| Nring | 6.0 |
| 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 Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all