Adlumidine
PubChem CID: 120734
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| Compound Synonyms | Adlumidine, d-Adlumidine, 550-49-2, CHEMBL4165513, XM638185BP, (6S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one, (+)-ADLUMIDINE, UNII-XM638185BP, ADLUMIDINE [MI], SCHEMBL7913545, DTXSID701107391, BDBM50286636, AKOS015969713, Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3- dioxolo(4,5-g)isoquinolin-5-yl-, (S-(R*,R*))-, Q27293902, (6S)-6-[(5S)-5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one, FURO(3,4-E)-1,3-BENZODIOXOL-8(6H)-ONE, 6-((5S)-5,6,7,8-TETRAHYDRO-6-METHYL-1,3-DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)-, (6S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 |
| Np Classifier Class | Isoquinoline alkaloids, Phthalide derivatives, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | CNCCcc[C@H]6[C@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P22303 |
| Iupac Name | (6S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17NO6 |
| Scaffold Graph Node Bond Level | O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYGYMKDQCDOMRE-ROUUACIJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -4.545 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.716 |
| Synonyms | (+) adlumidine, (+)-adlumidine, adlumidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC |
| Compound Name | Adlumidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 367.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 367.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.02480228888889 |
| Inchi | InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@H]1[C@@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids, Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adlumia Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Cornuta (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Corydalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Corydalis Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Corydalis Thalictrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Corydalis Vaginans (Plant) Rel Props:Reference:ISBN:9788172362133 - 11. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042138 - 14. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 15. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 16. Outgoing r'ship
FOUND_INto/from Sabia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all