Angustine
PubChem CID: 441983
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angustine, 40041-96-1, 19-ethenyl-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, ACon1_001438, DTXSID20193105, C09032, Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-, AC1L9C1T, Angustin, 19-ethenyl-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, SureCN2953015, CHEBI:2725, SCHEMBL2953015, DTXCID90115596, AKOS040734953, BRD-K36899820-001-01-4, Q27105783 |
|---|---|
| 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 |
| Deep Smiles | C=Cccnccc6cc-c[nH]ccc5CCn9c%13=O))))))cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2CNCCC2CC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-ethenyl-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 | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H15N3O |
| Scaffold Graph Node Bond Level | O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FACXQEOSOVJIPD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1 |
| Logs | -5.293 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.531 |
| Synonyms | angustine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=C, c[nH]c, cn(c)C, cnc |
| Compound Name | Angustine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 313.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.122 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 313.4 |
| 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 | -4.986465333333332 |
| Inchi | InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2 |
| Smiles | C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 |
| 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 Mitragyna Diversifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 6. Outgoing r'ship
FOUND_INto/from Strychnos Potatorum (Plant) Rel Props:Reference:ISBN:9788172363093 - 7. Outgoing r'ship
FOUND_INto/from Uncaria Homomalla (Plant) Rel Props:Reference:ISBN:9788185042084