Crinasiadine
PubChem CID: 442850
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Crinasiadine, 40141-86-4, 5H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, C10583, AC1L9DIH, CTK1D6540, CHEBI:3915, DTXSID90331976, Q27106243 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCC3CC12 |
| Deep Smiles | O=c[nH]cccccc6cc%10ccOCOc5c9 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C2CC3OCOC3CC12 |
| Classyfire Subclass | Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H9NO3 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2ccccc2c2cc3c(cc12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVOXRHIABFKYOT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -5.536 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.016 |
| Synonyms | crinasiadine |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, c[nH]c |
| Compound Name | Crinasiadine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 239.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 239.23 |
| 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 | -3.9336815555555553 |
| Inchi | InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16) |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O |
| Nring | 4.0 |
| 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 Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all