None
AlkaPlorer ID: AK323997
Synonym: None
IUPAC Name: None
Structure
SMILES: C/C=C1/CN2COC[C@@]3(C(=O)OC)[C@@H]1C[C@@H](C1=C(OC)C=C4NC5=C(CCN6C[C@H]7C[C@H](CC)[C@H]6[C@@]5(C(=O)OC)C7)C4=C1)C1=C(C[C@H]23)C2=CC=CC=C2N1
InChI: InChI=1S/C44H52N4O6/c1-6-25-14-24-19-43(41(49)52-4)39-28(12-13-47(20-24)40(25)43)29-15-30(36(51-3)18-35(29)46-39)31-16-33-26(7-2)21-48-23-54-22-44(33,42(50)53-5)37(48)17-32-27-10-8-9-11-34(27)45-38(31)32/h7-11,15,18,24-25,31,33,37,40,45-46H,6,12-14,16-17,19-23H2,1-5H3/b26-7-/t24-,25-,31-,33+,37-,40-,43+,44+/m0/s1
InChIKey: SSPOBKKQGNARSJ-PIZRZXSPSA-N
Reference
Grassypeptolides A−C, Cytotoxic Bis-thiazoline Containing Marine Cyclodepsipeptides
PubChem CID: 145956640
NPASS: NPC485917
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana corymbosa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 732.922
TPSA？: 109.12
MolLogP？: 6.217000000000006
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 4300.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | KB | IC50 | 4300.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | MCF7 | IC50 | 4800.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | MDA-MB-231 | IC50 | 4500.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| None | Unchecked | IC50 | 4400.0 | nM | 10.1021/acs.jnatprod.7b00949 |