None
AlkaPlorer ID: AK324302
Synonym: None
IUPAC Name: methyl N-[(2R,3R,4S,6R)-6-[[(1S,3R,6S,9S,11E,13S,16S,17S,18S,20S,21R,22S)-17-[(2R,4R,5S,6S)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-3,4,8,12,18,20,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
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](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(C)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]
InChI: InChI=1S/C54H78N2O17/c1-24-13-16-37(70-41-23-52(10,56(64)65)47(32(9)69-41)55-51(63)66-12)26(3)19-33-18-25(2)29(6)22-54(33)49(61)42(50(62)73-54)48(60)53(11)35(24)15-14-34-43(53)27(4)17-28(5)46(34)72-40-21-38(45(59)31(8)68-40)71-39-20-36(57)44(58)30(7)67-39/h13-15,18-19,27-41,43-47,57-59,61H,16-17,20-23H2,1-12H3,(H,55,63)/b24-13+,26-19+/t27-,28-,29+,30-,31-,32+,33-,34-,35-,36+,37-,38+,39-,40-,41-,43+,44-,45-,46-,47-,52-,53+,54-/m0/s1
InChIKey: CZNFTPRZWJXQTE-TVVZDBQFSA-N
Reference
NPASS: NPC486980
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1027.2149999999997
TPSA？: 264.62999999999994
MolLogP？: 6.269800000000007
Number of H-Donors: 5
Number of H-Acceptors: 17
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| 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 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 6.2 | ug.mL-1 | 10.1021/acs.jnatprod.6b00235 |
| None | ADMET | Activity | nan | None | 10.1021/acsmedchemlett.5b00127 |
| None | Molecular identity unknown | Activity | nan | None | 10.1021/acsmedchemlett.5b00127 |