A90720A
AlkaPlorer ID: AK010006
Synonym: None
IUPAC Name: [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Structure
SMILES: CC(C)C[C@@H](N=C(O)[C@H](O)COS(=O)(=O)O)C(O)=N[C@@H]1C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(O)=N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChI: InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/t25-,28+,29+,30-,31+,32+,33-,34-,35+,36+/m1/s1
InChIKey: VVBXXVAFSPEIJQ-CNCNYOROSA-N
Reference
PubChem CID: 448770
LOTUS: LTS0080114
SuperNatural Ⅲ: SN0400919-02
NPASS: NPC102959
{NPAtlas: NPA003406
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Microchaete | Rivulariaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 1041.1919999999998
TPSA？: 416.06000000000006
MolLogP？: 1.8336700000000128
Number of H-Donors: 12
Number of H-Acceptors: 16
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 1.0 | nM | 10.1021/np0401361 |
| None | Unchecked | IC50 | 9.6 | nM | 10.1021/np070280x |
| None | Unchecked | IC50 | 10.0 | nM | 10.1021/np900818c |
| None | Unchecked | IC50 | 100000.0 | nM | 10.1021/np0401361 |
| None | Unchecked | IC50 | nan | None | 10.1021/np070280x |
| None | Unchecked | Ki | 9.0 | nM | 10.1016/j.bmc.2007.03.082 |