Thalidasine
PubChem CID: 159795
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| Compound Synonyms | Thalidasine, Thalidasin, Thalidazine, (-)-Thalidasine, O-Methylthalfetidine, 16623-56-6, Thalfetidine, O-methyl-, NSC 90285, 6,6',7,7',12-Pentamethoxy-2,2'-dimethylthalidasan, CHEBI:9512, Thalidasan, 6,6',7,7',12-pentamethoxy-2,2'-dimethyl-, (3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene, (3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo(28.2.2.114,18.124,28.03,8.07,12.022,36)hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene, N-((1S)-2-(3-(4-(3-aminopropylamino)butylamino)propylamino)-1-((4-hydroxyphenyl)methyl)-2-oxo-ethyl)butanamide, N-[(1S)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanamide, CHEMBL506593, Thalfetidine, O-methyl-(7CI), DTXSID801318210, C09656, Q27108420, 6,6',7,7',12-Pentamethoxy-2,2'-dimethyl-thalidasan, Thalidasan, 6,6',7,7',12-pentamethoxy-2,2'-dimethyl-(9CI), 10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCCC4CCCC(CC(C1)C2)C43 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10OC)))OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%20)ccc6OC)))))))))cc6))))))))C))))))))))C |
| Heavy Atom Count | 48.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCCC3CCNC(C2)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N2O7 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVQMVSCWYACSCP-KYJUHHDHSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.807 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.019 |
| Synonyms | thalidasine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOc |
| Compound Name | Thalidasine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.1104856 |
| Inchi | InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729