None
AlkaPlorer ID: AK324684
Synonym: None
IUPAC Name: 2-[(2S,5S,11S,14S,20S,23S)-23-benzyl-11-(hydroxymethyl)-20-methyl-5,14-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
Structure
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N=C(O)CN=C1O
InChI: InChI=1S/C37H56N10O11/c1-19(2)11-23-33(54)40-17-31(52)44-27(18-48)37(58)47-24(12-20(3)4)34(55)39-15-29(50)42-21(5)32(53)45-25(13-22-9-7-6-8-10-22)35(56)41-16-30(51)43-26(14-28(38)49)36(57)46-23/h6-10,19-21,23-27,48H,11-18H2,1-5H3,(H2,38,49)(H,39,55)(H,40,54)(H,41,56)(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,46,57)(H,47,58)/t21-,23-,24-,25-,26-,27-/m0/s1
InChIKey: LRCOSKLJGKLFCJ-BLECARSGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Croton urucurana | Croton | Euphorbiaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 816.914
TPSA？: 357.62000000000006
MolLogP？: 4.092570000000008
Number of H-Donors: 12
Number of H-Acceptors: 11
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 18.69 | ug.mL-1 | 10.1021/acs.jnatprod.5b00724 |
| Homo sapiens | HepG2 | GI50 | 41.31 | ug.mL-1 | 10.1021/acs.jnatprod.5b00724 |
| Homo sapiens | HT-29 | GI50 | 37.28 | ug.mL-1 | 10.1021/acs.jnatprod.5b00724 |
| Homo sapiens | MCF7 | GI50 | 35.49 | ug.mL-1 | 10.1021/acs.jnatprod.5b00724 |
| None | ADMET | GI50 | 305800.0 | nM | 10.1021/acs.jnatprod.5b00724 |
| None | NON-PROTEIN TARGET | GI50 | 29.8 | ug.mL-1 | 10.1021/acs.jnatprod.5b00724 |
| None | NON-PROTEIN TARGET | GI50 | 4800.0 | nM | 10.1021/acs.jnatprod.5b00724 |