methyl (E)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-4-oxobut-2-enoate
PubChem CID: 5320551
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| Compound Synonyms | 94530-77-5, CHEMBL3400676, (E)-4-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-4-oxo-2-butenoic acid methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COC=O)/C=C/C=O)cncccc6[nH]cc5cccc6OC)))))))))))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | methyl (E)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-4-oxobut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16N2O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FISAWESAYLLNSY-BQYQJAHWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.134 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.727 |
| Synonyms | picrasidine e |
| Esol Class | Soluble |
| Functional Groups | cC(=O)/C=C/C(=O)OC, cOC, c[nH]c, cnc |
| Compound Name | methyl (E)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-4-oxobut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.106 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4319770000000007 |
| Inchi | InChI=1S/C18H16N2O5/c1-23-12-6-4-5-10-15-13(24-2)9-19-17(18(15)20-16(10)12)11(21)7-8-14(22)25-3/h4-9,20H,1-3H3/b8-7+ |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3C(=O)/C=C/C(=O)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| 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