Picrasidine J
PubChem CID: 5320553
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| Compound Synonyms | Picrasidine J, 100234-62-6, 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol, 1-ethyl-4-methoxy-9H-pyrido(3,4-b)indol-8-ol, 9H-Pyrido[3,4-b]indol-8-ol,1-ethyl-4-methoxy-, CHEMBL3400669, AEA23462, AKOS032948601, FS-10066 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CCcncccc6[nH]cc5cccc6O))))))))))OC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKAUNKSTECWQGT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.416 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.951 |
| Synonyms | picrasidine j |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, c[nH]c, cnc |
| Compound Name | Picrasidine J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.106 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| 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 | -3.4896680444444446 |
| Inchi | InChI=1S/C14H14N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h4-7,16-17H,3H2,1-2H3 |
| Smiles | CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)OC |
| Nring | 3.0 |
| 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 Celastrus Dispermus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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