Angustidine
PubChem CID: 3084770
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angustidine, 40217-50-3, CHEMBL5315772, DTXSID90193213, 18-methyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one, Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-, Angustidin, 18-methyl-3,13,17-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one, DTXCID00115704, BDBM50608889 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids, Corynanthe type |
| Deep Smiles | Ccncccc6)cc-c[nH]ccc5CCn9c%13=O))))))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2CNCCC2CC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-methyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H15N3O |
| Scaffold Graph Node Bond Level | O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCBVEVKMVDYNPQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.84 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.251 |
| Synonyms | angustidine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, c[nH]c, cn(c)C, cnc |
| Compound Name | Angustidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.122 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 301.3 |
| 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 | -4.7640681478260865 |
| Inchi | InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3 |
| Smiles | CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45 |
| Nring | 5.0 |
| 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 Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all