Chelidonine (+)
PubChem CID: 10147
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| Compound Synonyms | CHELIDONINE (+), TNP00274, NSC646661, 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, 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, Spectrum_001123, SpecPlus_000569, Spectrum2_000585, Spectrum3_000625, Spectrum4_001879, Spectrum5_000478, BSPBio_002190, KBioGR_002381, KBioSS_001603, DivK1c_006665, SCHEMBL679625, SPECTRUM1500824, SPBio_000430, CERAPP_61075, CHEMBL436279, KBio1_001609, KBio2_001603, KBio2_004171, KBio2_006739, KBio3_001690, DTXSID70871663, GHKISGDRQRSCII-UHFFFAOYSA-N, BCP19862, NDA20001, CCG-38508, AKOS024282591, NSC-646661, NCGC00017335-02, NCGC00017335-03, NCGC00017335-04, NCGC00095635-01, NCGC00095635-02, NCGC00095635-03, DB-051462, BRD-A19527356-001-02-4, 1235064-12-6, 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, 24-METHYL-5,7,18,20-TETRAOXA-24-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(2).0(1)?,(2)(1)]TETRACOSA-2,4(8),9,14(22),15,17(21)-HEXAEN-12-OL |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, P02545, P00352, Q9F4F7, P08684, Q9NUW8, Q9Y6L6, Q9NPD5, n.a. |
| Iupac Name | 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 |
| Class | Benzophenanthridine alkaloids |
| Target Id | NPT483, NPT94, NPT109 |
| Xlogp | 2.2 |
| Superclass | Alkaloids and derivatives |
| Subclass | Hexahydrobenzophenanthridine alkaloids |
| Molecular Formula | C20H19NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHKISGDRQRSCII-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.606 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.583 |
| Compound Name | Chelidonine (+) |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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 |
| Smiles | CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hexahydrobenzophenanthridine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all