None
AlkaPlorer ID: AK323714
Synonym: None
IUPAC Name: (2S,4S)-N-[(E,2S,4R)-1-[[(2S,3R)-3-hydroxy-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-[[3-[[(2S)-1-(methylamino)propan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
Structure
SMILES: CCC(=O)/C=C/C[C@@H](C)C[C@H](N=C(O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(O)=N[C@H](C(O)=NC(C)(C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=NCCC(O)=N[C@@H](C)CNC)[C@H](O)C(C)C
InChI: InChI=1S/C61H107N11O12/c1-20-38(9)25-26-48(75)72-34-40(11)32-46(72)54(80)66-45(31-39(10)23-22-24-42(73)21-2)52(78)68-49(50(76)37(7)8)55(81)70-60(15,16)57(83)67-43(29-35(3)4)51(77)65-44(30-36(5)6)53(79)69-61(17,18)58(84)71-59(13,14)56(82)63-28-27-47(74)64-41(12)33-62-19/h22,24-26,35-41,43-46,49-50,62,76H,20-21,23,27-34H2,1-19H3,(H,63,82)(H,64,74)(H,65,77)(H,66,80)(H,67,83)(H,68,78)(H,69,79)(H,70,81)(H,71,84)/b24-22+,26-25+/t38-,39+,40-,41-,43-,44-,45-,46-,49-,50+/m0/s1
InChIKey: ZNCSWJVSKRSFSL-VAVIQNORSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1186.5919999999992
TPSA？: 362.95
MolLogP？: 10.3031
Number of H-Donors: 11
Number of H-Acceptors: 13
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | BT-549 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | HCC1806 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | HCC1937 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-231 | GI50 | 100.0 | nM | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-453 | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | MDA-MB-453 | GI50 | 4.0 | nM | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | Activity | nan | None | 10.1021/acs.jnatprod.0c00404 |
| Homo sapiens | SUM185PE | GI50 | 2.2 | nM | 10.1021/acs.jnatprod.0c00404 |
| None | Unchecked | Ratio | 92.0 | None | 10.1021/acs.jnatprod.0c00404 |