Eleutherobin
AlkaPlorer ID: AK018724
Synonym: None
IUPAC Name: [(1S,2S,4R,8R,9S,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
Structure
SMILES: CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/C1=CN(C)C=N1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChI: InChI=1S/C35H48N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9+,23-14-/t25-,26+,27-,28-,29+,31-,32+,33-,34+,35-/m1/s1
InChIKey: XOPYFXBZMVTEJF-PDACKIITSA-N
Reference
Diterpenoids from Cultured <i>Erythropodium </i><i>c</i><i>aribaeorum</i>
PubChem CID: 6918335
LOTUS: LTS0230926
SuperNatural Ⅲ: SN0435859-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Erythropodium caribaeorum | Erythropodium | Alcyoniidae | Malacalcyonacea | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 656.7730000000004
TPSA？: 147.8
MolLogP？: 3.244000000000001
Number of H-Donors: 2
Number of H-Acceptors: 12
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 10.0 | nM | 10.1016/j.ejmech.2017.10.015 |
| Homo sapiens | HCT-116 | IC50 | 10.0 | nM | 10.1016/j.ejmech.2017.10.015 |
| Homo sapiens | HCT-116/VM46 | IC50 | 10.0 | nM | 10.1016/j.ejmech.2017.10.015 |
| Homo sapiens | HeLa | IC50 | 0.017 | ug.mL-1 | 10.1021/np0205452 |
| Homo sapiens | MCF7 | IC50 | 100.0 | nM | 10.1016/j.bmc.2011.06.083 |
| None | Unchecked | Activity | 60.0 | % | 10.1021/acs.jnatprod.7b01012 |