Picrasidine A
PubChem CID: 5315686
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Picrasidine A, 82652-20-8, 3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-one, 3-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)-1-propanone, CHEMBL2229722, MSRXRROCBIUJCG-UHFFFAOYSA-, HDA65220, AKOS032948593, 1-Propanone,3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)-, InChI=1/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6[nH]cc5cOC))cnc6CCC=O)cncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | OC(CCC1NCCC2C3CCCCC3NC12)C1NCCC2C3CCCCC3NC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H22N4O3 |
| Scaffold Graph Node Bond Level | O=C(CCc1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSRXRROCBIUJCG-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.1481481481481481 |
| Logs | -6.146 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.755 |
| Synonyms | picrasidine a |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cOC, c[nH]c, cnc |
| Compound Name | Picrasidine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.169 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 450.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.700969952941176 |
| Inchi | InChI=1S/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3CCC(=O)C4=NC=CC5=C4NC6=CC=CC=C56)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 Celastrus Angulatus (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