Hydroxysanguinarine
PubChem CID: 443716
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hydroxysanguinarine, Oxysanguinarine, 548-30-1, 13-Methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine-14(13H)-one, 13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-14(13H)-one, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-one, C12222, dicyanide, AC1L9F22, CHEMBL4785846, CHEBI:31679, DTXSID80203274, AAA54830, HY-N7642, AKOS040760613, FS-7203, CS-0134941, G69187, Q27114637, (1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridin-14(13H)-one, 13-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | Cnc=O)ccOCOc5ccc9cc%13cccOCOc5cc9cc%13 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H13NO5 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2c3cc4c(cc3ccc2c2ccc3c(c12)OCO3)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFHGABBBZRPRJV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -8.076 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.474 |
| Synonyms | oxysanguinarine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cn(c)C |
| Compound Name | Hydroxysanguinarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 347.3 |
| 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 | -5.643128892307693 |
| Inchi | InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3 |
| Smiles | CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Lakoocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dicranostigma Lactucoides (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 8. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all