Talysopine
PubChem CID: 179390
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| Compound Synonyms | Talysopine, (-)-Thaligosine, 22226-72-8, Thalisopine, Thalisopidine methyl ether, thaligosine, CHEMBL443881, DTXSID20176771 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10Occ[C@H]CccccOcccC%18)ccc6OC)))))))))cc6)))))))NC)CCc6ccc%10OC)))OC)))O))))))))))))))C |
| Heavy Atom Count | 47.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H42N2O7 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAFGBLDGRLFICB-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.248 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.798 |
| Synonyms | thalisopine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Talysopine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.7 |
| 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 | -7.889490540425534 |
| Inchi | InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)C=C5)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 Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Javanicum (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729