methyl N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,9S,13S,16S,17S,18S,20S,21R,22S)-27-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxy
AlkaPlorer ID: AK325452
Synonym: None
IUPAC Name: None
Structure
SMILES: COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(CO)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]
InChI: InChI=1S/C61H90N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,29-35,37-47,49-54,64-67,69H,17-18,21-26H2,1-13H3,(H,62,71)/b27-14+,28-19+/t29-,30-,31+,32-,33-,34-,35+,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/m0/s1
InChIKey: GRVIKFGPGUQNHQ-GGYAFDJOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1187.3839999999998
TPSA？: 309.05999999999995
MolLogP？: 5.5729000000000095
Number of H-Donors: 6
Number of H-Acceptors: 21
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | MIC | 1.5 | ug.mL-1 | 10.1021/acs.jnatprod.6b00235 |
| Bacillus subtilis | Bacillus subtilis | MIC | 1.6 | ug.mL-1 | 10.1021/acs.jnatprod.6b00235 |
| Homo sapiens | UMSCC1 | Activity | nan | None | 10.1021/acsmedchemlett.5b00127 |
| Homo sapiens | UMSCC14A | Activity | nan | None | 10.1021/acsmedchemlett.5b00127 |
| Mus musculus | MEF | Activity | nan | None | 10.1021/acsmedchemlett.5b00127 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 16.0 | ug.mL-1 | 10.1021/acs.jnatprod.6b00235 |
| Mycobacterium tuberculosis variant bovis | Mycobacterium tuberculosis variant bovis | MIC | 0.8 | ug.mL-1 | 10.1021/acs.jnatprod.6b00235 |
| None | ADMET | Activity | nan | None | 10.1021/acsmedchemlett.5b00127 |