Thalphinine
PubChem CID: 181110
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| Compound Synonyms | Thalphinine, 27764-06-3, DTXSID70182105, Thalfinine, (3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo(31.2.2.13,7.127,31.09,13.016,21.020,25.014,39)nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene, (3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene, DTXCID40104596 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CC5CCCC5C(CC5CCCC6C(CCCC56)CC(C1)C2)C34 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccc[C@@H]Ccccccc6)OccccC[C@H]ccOcc%22OC)))c%20CCN%22C)))))))cOCOc5cc9CCN%13C)))))OC))))))))))))cc6))))))))OC |
| Heavy Atom Count | 49.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC4OCOC4C(OC4CCCC5C(C2)NCCC45)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(36),7(39),8,13,16(21),17,19,27(38),28,30,33(37),34-dodecaene |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H42N2O8 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc4c(c(c31)Oc1cccc3c1CCNC3C2)OCO4 |
| Inchi Key | YPVVVGJEVFEYOG-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | thalfinine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC, cOc |
| Compound Name | Thalphinine |
| Exact Mass | 666.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.294 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 666.8 |
| 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/C39H42N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,28-29H,13-18,21H2,1-6H3/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=C8C(=C2OC)OCO8)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