Chelidonine
PubChem CID: 197810
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHELIDONINE, 476-32-4, Stylophorin, Chelidonin, (+)-Chelidonine, Khelidonin, Helidonine, Chelidoniny, Stylophorine, CHEBI:31389, UNII-8K7EK8446J, 8K7EK8446J, EINECS 207-504-1, 4UDG3LY0GT, CHELIDONINE (+)-FORM, DTXSID10878474, (+/-)-chelidonine, (1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL-, (5BR,6S,12BS)-, (1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol, (5bR,6S,12bS)-13-Methyl-5b,6,7,12b,13,14-hexahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol, Chelidonin [German], Chelidoniny [Polish], NSC646661, (1)-Chelidonine, (1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL-, (5BR,6S,12BS)-REL-, [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-, [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-rel-, MFCD00069660, Chelidonine (+-)-, Chelidonine (Standard), Prestwick0_000587, Prestwick1_000587, Prestwick2_000587, Prestwick3_000587, UNII-4UDG3LY0GT, BSPBio_000434, CHELIDONINE [WHO-DD], DIPHYLLINE (ALKALOID), SCHEMBL563820, SPBio_002653, BPBio1_000478, CHEMBL496867, MEGxp0_001421, Chelidonine ((+)-Chelidonine), ACon1_000007, CHELIDONINE, (+/-)-, HY-N2369R, DTXCID501016520, HMS3886N18, HY-N2369, CHELIDONINE (+)-FORM [MI], Chelidonine, >=97.0% (HPLC), EINECS 243-662-8, BDBM50480259, s9154, AKOS016010202, CCG-208430, FS66040, CHELIDONINE (+/-)-FORM [MI], NCGC00167959-01, NCGC00167959-02, NCGC00167959-03, NCGC00167959-05, NCGC00167959-12, AC-34033, MS-25483, 1ST168746, CS-0022550, NS00003894, SR-05000002251, Q1069066, SR-05000002251-2, BRD-K32828673-001-01-5, BRD-K32828673-002-03-9, (5BR-(5B.ALPHA.,6.BETA.,12B.ALPHA.))-5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, (5BR-(5Balpha,6beta,12Balpha))-5B,6,7,12B,13,14-HEXAHYDRO-13-METHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, 207-504-1, 5b,6,7,12b,13,14-Hexahydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenan-thridin-6-ol, Rel-(5bR,6R,12bS)-13-methyl-5b,6,7,12b,13,14-hexahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CNCcc[C@@H][C@H]6cccOCOc5cc9C[C@@H]%13O))))))))))))))cccc6OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 |
| Classyfire Subclass | Hexahydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q72547, O42275, P81908, n.a. |
| Iupac Name | (1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO5 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C1NCc3c(ccc4c3OCO4)C1CC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHKISGDRQRSCII-ZOCIIQOWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.941 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.624 |
| Synonyms | chelidonine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1 |
| Compound Name | Chelidonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.733257261538462 |
| Inchi | InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 |
| Smiles | CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)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 Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042138