Domesticine
PubChem CID: 164611
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| Compound Synonyms | Domesticine, 476-71-1, 96P7649HX8, (12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol, CCRIS 3824, Nordomesticine, UNII-96P7649HX8, D-DOMESTICINE, DOMESTICINE [MI], (+)-DOMESTICINE, CHEMBL1808240, DTXSID50197217, CHEBI:178226, C19980, Q15634032, 1-HYDROXY-2-METHOXY-9,10-METHYLENEDIOXYAPORPHINE, 4H-BENZO(DE)(1,3)BENZODIOXOLO(5,6-G)QUINOLIN-1-OL, 5,6,6A,7-TETRAHYDRO-2-METHOXY-6-METHYL-, (6AS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6c-cccOCOc5cc9C%13))))))))))c%10O)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMNSHBTYBQNBPV-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.207 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.818 |
| Synonyms | domesticine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cO, cOC |
| Compound Name | Domesticine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.000856800000001 |
| Inchi | InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC |
| Nring | 5.0 |
| 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 Corydalis Cornuta (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all