Thalpindione
PubChem CID: 156761
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| Compound Synonyms | Thalpindione, (-)-Thalpindione, DTXSID70225667, 74690-97-4, 19H-2,3,7-(1,3)Butadien(1)yl(4)ylidene-9,12-etheno-14,18-metheno-4H-pyrido(2,3,4-tu)-1,13,6-benzodioxaazacyclodocosine-20(19aH)-carboxaldehyde, 5,6,7,8,21,22-hexahydro-25-hydroxy-15,24,31,32-tetramethoxy-6-methyl-, (7S,19aS)-, (3S,22S)-15-hydroxy-10,11,16,27-tetramethoxy-4-methyl-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-21-carbaldehyde, (3S,22S)-15-hydroxy-10,11,16,27-tetramethoxy-4-methyl-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-21-carbaldehyde, DTXCID00148158 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.2 |
| Hydrogen Bond Donor Count | 1.0 |
| 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%10O))OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%20)ccc6OC)))))))))cc6))))))))C))))))))))C=O |
| 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 | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,22S)-15-hydroxy-10,11,16,27-tetramethoxy-4-methyl-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-21-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H40N2O8 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3 |
| Inchi Key | CRIBSGNDLYNZDL-VMPREFPWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | thalpindione |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CN(C)C=O, cO, cOC, cOc |
| Compound Name | Thalpindione |
| Exact Mass | 652.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.278 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.7 |
| 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 |
| Inchi | InChI=1S/C38H40N2O8/c1-39-14-13-26-27-20-33(45-4)37(46-5)36(26)48-38-34-24(19-32(44-3)35(38)42)12-15-40(21-41)29(34)17-23-8-11-30(43-2)31(18-23)47-25-9-6-22(7-10-25)16-28(27)39/h6-11,18-21,28-29,42H,12-17H2,1-5H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C=O)OC)O)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 Alpinum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Reference:ISBN:9788185042138