Dehydrocorydaline
PubChem CID: 34781
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| Compound Synonyms | Dehydrocorydaline, Dehydrocorydalin, 30045-16-0, 13-Methylpalmatine, 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium, BRN 1556798, CHEBI:81342, DTXSID30904183, 7,8,13,13a-Tetradehydro-2,3,9,10-tetramethoxy-13-methylberbinium, 5-21-06-00206 (Beilstein Handbook Reference), Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-, BERBINIUM, 7,8,13,13a-TETRADEHYDRO-2,3,9,10-TETRAMETHOXY-13-METHYL-, 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium, CHEMBL1917176, SCHEMBL14513602, DTXCID101332437, EX-A6791, HY-N0674, BDBM50594956, s9431, AKOS030526131, CCG-268242, FD73994, AC-34813, DA-72635, NS00094100, C17790, BRD-K67186445-001-01-3, BRD-K67186445-001-02-1, Q27155279, Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCC[n+]c-c6cc%10OC)))))cC)ccc6)cOC))ccc6))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H24NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFKQJTRWODZPHF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -5.375 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.575 |
| Synonyms | dehydrocorydaline |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, c[n+](c)C |
| Compound Name | Dehydrocorydaline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 366.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.4 |
| 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 | -4.8757279185185185 |
| Inchi | InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1 |
| Smiles | CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC |
| Nring | 4.0 |
| 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 Berberis Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Adunca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Ambigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Longicalcarata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Corydalis Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ixeris Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all