4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.1³,?.1?,¹³.1¹?,²?.1¹?,²³.0¹?,³?.0²?,³?]heptatriaconta-1(31),3(37),4,6,13(36),14,16,19,21,23(34),29,32-dodecaene
AlkaPlorer ID: AK058219
Synonym: None
IUPAC Name: (9S,27S)-4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.13,7.19,13.116,20.119,23.017,36.027,34]heptatriaconta-1(31),3,5,7(37),13(36),14,16,19(34),20,22,29,32-dodecaene
Structure
SMILES: COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@H]1C3=C4OC5=C6C(=CC=C5OC4=C(OC)C=C3CCN1C)CCN(C)[C@H]6C2
InChI: InChI=1S/C36H36N2O5/c1-37-15-13-23-8-12-29-34-32(23)27(37)18-22-7-11-28(39-3)30(19-22)41-25-9-5-21(6-10-25)17-26-33-24(14-16-38(26)2)20-31(40-4)35(42-29)36(33)43-34/h5-12,19-20,26-27H,13-18H2,1-4H3/t26-,27-/m0/s1
InChIKey: IGGMWDYWFSLMOW-SVBPBHIXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cocculus trilobus | Cocculus | Menispermaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Stephania hernandifolia | Stephania | Menispermaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Glycyrrhiza uralensis | Glycyrrhiza | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 576.6930000000002
TPSA？: 52.63000000000001
MolLogP？: 7.250900000000008
Number of H-Donors: 0
Number of H-Acceptors: 7
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Ataxin-2 | Potency | 2818.4 | nM | None |
| Homo sapiens | ATPase family AAA domain-containing protein 5 | Potency | 20587.8 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 28183.8 | nM | None |
| Homo sapiens | DNA polymerase iota | Potency | 100000.0 | nM | None |
| Homo sapiens | Flap endonuclease 1 | Potency | 10000.0 | nM | None |
| Homo sapiens | Geminin | Potency | 8199.5 | nM | None |
| Homo sapiens | Geminin | Potency | 16360.1 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4A | Potency | 19952.6 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 5173.5 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 5804.8 | nM | None |
| Homo sapiens | Ubiquitin-conjugating enzyme E2 N | IC50 | 12183.0 | nM | None |
| Homo sapiens | Ubiquitin-conjugating enzyme E2 N | IC50 | 15951.0 | nM | None |
| Homo sapiens | Werner syndrome ATP-dependent helicase | Potency | 39810.7 | nM | None |
| Mus musculus | Bcl-2-related protein A1 | IC50 | 20000.0 | nM | None |
| Rattus norvegicus | INS1 | AC50 | 8020.0 | nM | None |
| None | Unchecked | AC50 | 3558.0 | nM | None |
| None | Unchecked | AC50 | 3627.0 | nM | None |
| None | Unchecked | CC50 | 6254.0 | nM | None |
| None | Unchecked | EC50 | 7910.0 | nM | None |
| None | Unchecked | EC50 | 80000.0 | nM | None |
| None | Unchecked | IC50 | 4900.0 | nM | None |
| None | Unchecked | IC50 | 5540.0 | nM | None |
| None | Unchecked | Potency | 5011.9 | nM | None |
| None | Unchecked | Potency | 6513.1 | nM | None |
| None | Unchecked | Potency | 10000.0 | nM | None |
| None | Unchecked | Potency | 11220.2 | nM | None |
| None | Unchecked | Potency | 14581.0 | nM | None |