155660-91-6
AlkaPlorer ID: AK057651
Synonym: '', 'Bistramide D'
IUPAC Name: 3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[6-[(E,2R)-2-hydroxypent-3-enyl]-3-methyloxan-2-yl]acetyl]amino]-2-methylbutanamide
Structure
SMILES: C/C=C/[C@H](O)CC1CCC(C)C(CC(O)=NCC(O)C(C)C(O)=NCCCC2OC3(CCCC(CCC(C)/C=C(\C)C(C)O)O3)CCC2C)O1
InChI: InChI=1S/C40H70N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-37,43-45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26?,27?,28?,30?,31?,32-,33?,34?,35?,36?,37?,40?/m0/s1
InChIKey: MPAHXQNOKKDZFI-PAZXGEJJSA-N
Reference
Bistramides A, B, C, D, and K: A New Class of Bioactive Cyclic Polyethers from Lissoclinum bistratum
PubChem CID: 44559679
LOTUS: LTS0037518
NPASS: NPC475646
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trididemnum cyclops | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 707.0060000000003
TPSA？: 153.55999999999997
MolLogP？: 7.4014000000000095
Number of H-Donors: 5
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | IC50 | 2.76 | ug.mL-1 | 10.1021/np50112a002 |
| Homo sapiens | KB | IC50 | 10.0 | ug.mL-1 | 10.1021/np50112a002 |
| Mus musculus | B16 | IC50 | 0.1 | ug.mL-1 | 10.1021/np50112a002 |
| Mus musculus | P388 | IC50 | 0.36 | ug.mL-1 | 10.1021/np50112a002 |
| Mus musculus | P388 | IC50 | 5.82 | ug.mL-1 | 10.1021/np50112a002 |
| None | Molecular identity unknown | Activity | nan | None | 10.1021/np50112a002 |
| None | NON-PROTEIN TARGET | IC50 | 3.43 | ug.mL-1 | 10.1021/np50112a002 |
| None | NON-PROTEIN TARGET | T/C | 53.0 | % | 10.1021/np50112a002 |