Thalimirabine
PubChem CID: 44584065
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| Compound Synonyms | thalimirabine, CHEMBL508184 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCCC6C(CCCC56)CC(C1)C2)C43 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccc[C@@H]Ccccccc6)OccccC[C@H]ccOcc%22OC)))c%20CCN%22C)))))))cOC))ccc6CCN%10C)))))O))OC))))))))cc6))))))))OC |
| Heavy Atom Count | 49.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCCC5C(C2)NCCC45)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,28S)-4,16,17,21,22-pentamethoxy-10,27-dimethyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.13,7.120,24.09,14.013,18.028,35]hexatriaconta-1(32),3,5,7(36),13(18),14,16,20,22,24(35),30,33-dodecaen-23-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N2O8 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1cccc3c1CCNC3C2 |
| Inchi Key | CLAUJNOKVABGOJ-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | thalmirabine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Thalimirabine |
| Exact Mass | 668.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 668.8 |
| 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 |
| Inchi | InChI=1S/C39H44N2O8/c1-40-16-14-25-27-21-32(44-4)36(45-5)35(25)49-37-33-26(34(42)38(46-6)39(37)47-7)15-17-41(2)29(33)18-22-8-11-24(12-9-22)48-31-20-23(19-28(27)40)10-13-30(31)43-3/h8-13,20-21,28-29,42H,14-19H2,1-7H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC3=C(C(=C2O)OC)OC)OC)OC)OC |
| 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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729