None
AlkaPlorer ID: AK324886
Synonym: None
IUPAC Name: (3S,6S,12S,15S,18S,24S,27S,30S)-3,12-bis[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-15-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C49H73N9O8/c1-9-29(7)40-48(65)57-22-14-18-36(57)43(60)51-34(24-27(3)4)42(59)52-35(25-31-26-50-33-17-12-11-16-32(31)33)47(64)56-21-13-19-37(56)44(61)53-39(28(5)6)46(63)55-41(30(8)10-2)49(66)58-23-15-20-38(58)45(62)54-40/h11-12,16-17,26-30,34-41,50H,9-10,13-15,18-25H2,1-8H3,(H,51,60)(H,52,59)(H,53,61)(H,54,62)(H,55,63)/t29-,30-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey: HGGAWGHAMKKZMS-KJCFDAGBSA-N
Reference
An environmental bacterial taxon with a large and distinct metabolic repertoire
PubChem CID: 101893681
NPASS: NPC489625
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Reniochalina stalagmitis | Reniochalina | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 916.1779999999994
TPSA？: 239.67
MolLogP？: 7.116800000000008
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 20000.0 | nM | 10.1021/acs.jnatprod.7b00656 |
| Homo sapiens | HeLa | IC50 | 16900.0 | nM | 10.1021/acs.jnatprod.7b00656 |
| Homo sapiens | HeLa | IC50 | 17300.0 | nM | 10.1021/np5006778 |
| Homo sapiens | HepG2 | IC50 | 20000.0 | nM | 10.1021/np5006778 |
| Homo sapiens | MGC-803 | IC50 | 9700.0 | nM | 10.1021/acs.jnatprod.7b00656 |
| Homo sapiens | MGC-803 | IC50 | 9700.0 | nM | 10.1021/np5006778 |
| Homo sapiens | RPMI-8226 | IC50 | 4500.0 | nM | 10.1021/acs.jnatprod.7b00656 |
| Homo sapiens | RPMI-8226 | IC50 | 4900.0 | nM | 10.1021/acs.jnatprod.7b00656 |
| Homo sapiens | RPMI-8226 | IC50 | 4900.0 | nM | 10.1021/np5006778 |
| Homo sapiens | U-937 | IC50 | 12400.0 | nM | 10.1021/acs.jnatprod.7b00656 |
| None | NON-PROTEIN TARGET | IC50 | 20000.0 | nM | 10.1021/np5006778 |
| None | Unchecked | IC50 | 11200.0 | nM | 10.1021/acs.jnatprod.7b00656 |
| None | Unchecked | IC50 | 20000.0 | nM | 10.1021/acs.jnatprod.7b00656 |