Thiobinupharidine
AlkaPlorer ID: AK018535
Synonym: None
IUPAC Name: None
Structure
SMILES: C[C@@H]1CC[C@@H](C2=COC=C2)N2C[C@@]3(CC[C@@H]12)CS[C@@]1(CC[C@H]2[C@H](C)CC[C@@H](C4=COC=C4)N2C1)C3
InChI: InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
InChIKey: WBMOHCBEBDKSBI-JYZUVFRYSA-N
Reference
PubChem CID: 442554
CAS: 30343-72-7
SuperNatural Ⅲ: SN0405837-07
NPASS: NPC70840
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Nuphar | Nymphaeaceae | Nymphaeales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Achillea millefolium | Achillea | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Nuphar lutea | Nuphar | Nymphaeaceae | Nymphaeales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 494.7450000000004
TPSA？: 32.760000000000005
MolLogP？: 7.30570000000001
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-1080 | Inhibition | -11.7 | % | 10.1016/j.bmcl.2005.12.032 |
| Homo sapiens | HT-1080 | Inhibition | 6.3 | % | 10.1016/j.bmcl.2005.12.032 |
| Homo sapiens | HT-1080 | Inhibition | 9.9 | % | 10.1016/j.bmcl.2005.12.032 |
| Homo sapiens | U-937 | Inhibition | 6.9 | % | 10.1016/j.bmcl.2005.12.032 |
| Homo sapiens | U-937 | Inhibition | 10.9 | % | 10.1016/j.bmcl.2005.12.032 |
| Mus musculus | B16 | Inhibition | 5.2 | % | 10.1016/j.bmcl.2003.09.019 |
| Mus musculus | B16 | Inhibition | 9.7 | % | 10.1016/j.bmcl.2003.09.019 |
| Mus musculus | B16 | Inhibition | 15.6 | % | 10.1016/j.bmcl.2003.09.019 |
| Mus musculus | B16 | Inhibition | 22.7 | % | 10.1016/j.bmcl.2003.09.019 |
| Mus musculus | B16 | Inhibition | nan | % | 10.1016/j.bmcl.2003.09.019 |
| Mus musculus | B16-F10 | Inhibition | 4.4 | % | 10.1016/j.bmcl.2005.12.032 |
| Mus musculus | B16-F10 | Inhibition | 6.8 | % | 10.1016/j.bmcl.2005.12.032 |
| Mus musculus | B16-F10 | Inhibition | 7.9 | % | 10.1016/j.bmcl.2005.12.032 |