Picrasidine N
PubChem CID: 5320557
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| Compound Synonyms | Picrasidine N, 101219-62-9, 6-[2-(4,9-dimethoxypyrido[3,4-b]indol-1-yl)ethyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione, 3-(2-(4,9-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl)-3H-indolo[3,2,1-de][1,5]naphthyridine-5,6-dione, 3-[2-(4,9-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl]-3H-indolo[3,2,1-de][1,5]naphthyridine-5,6-dione, 6-(2-(4,9-dimethoxypyrido(3,4-b)indol-1-yl)ethyl)-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione, CHEMBL3401864, AKOS040749209 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC3CCCC4C5CCCCC5CC34)CCC3C4CCCCC4C(C1C)C23 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COnccnccc6cc9cccc6)))))))OC)))))CCncccc-c6cc=O)c=O)n6cc9cccc6 |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Scaffold Graph Node Level | OC1CC2C3C(CCN2CCC2NCCC4C5CCCCC5NC24)C2CCCCC2N3C1O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 6-[2-(4,9-dimethoxypyrido[3,4-b]indol-1-yl)ethyl]-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H22N4O4 |
| Scaffold Graph Node Bond Level | O=c1cc2n(CCc3nccc4c3[nH]c3ccccc34)ccc3c-2n(c1=O)c1ccccc31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHWIEEOARTXHMA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1379310344827586 |
| Logs | -6.493 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.798 |
| Synonyms | picrasidine n |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cOC, cn(c)C, cn(c)OC, cn(c)c, cnc |
| Compound Name | Picrasidine N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.164 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.5 |
| 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 | -7.912917800000001 |
| Inchi | InChI=1S/C29H22N4O4/c1-36-25-16-30-20(28-26(25)19-8-4-6-10-22(19)33(28)37-2)12-14-31-13-11-18-17-7-3-5-9-21(17)32-27(18)23(31)15-24(34)29(32)35/h3-11,13,15-16H,12,14H2,1-2H3 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)CCN4C=CC5=C6C4=CC(=O)C(=O)N6C7=CC=CC=C57 |
| Nring | 7.0 |
| 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