Rosaramicin
AlkaPlorer ID: AK021412
Synonym: None
IUPAC Name: 2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
Structure
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C
InChI: InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1
InChIKey: IUPCWCLVECYZRV-JZMZINANSA-N
Reference
Structure of rosamicin, a new macrolide from Micromonospora rosaria
PubChem CID: 6537204
CAS: 35834-26-5
LOTUS: LTS0177601
NPASS: NPC318445
{NPAtlas: NPA004259
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Micromonospora rosaria | Micromonospora | Micromonosporaceae | Micromonosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 581.7470000000003
TPSA？: 135.13
MolLogP？: 2.6704000000000017
Number of H-Donors: 2
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | Mus musculus | PD50 | 68.0 | mg kg-1 | 10.1021/jm960435q |
| Mus musculus | Mus musculus | PD50 | 68.0 | mg kg-1 | 10.1021/jm960436i |
| Pasteurella multocida | Pasteurella multocida | MIC | 0.2 | ug.mL-1 | 10.1021/jm960435q |
| Pasteurella multocida | Pasteurella multocida | MIC | 0.2 | ug.mL-1 | 10.1021/jm960436i |
| None | ADMET | Log K | 0.63 | None | 10.1021/jm960436i |
| None | ADMET | pCF | 0.017 | None | 10.1021/jm960436i |
| None | ADMET | pNF | 1.407 | None | 10.1021/jm960436i |
| None | No relevant target | CLogP | -0.491 | None | 10.1021/jm960436i |
| None | No relevant target | CLogP | 0.0 | None | 10.1021/jm960436i |
| None | No relevant target | CLogP | 2.19 | None | 10.1021/jm960436i |
| None | No relevant target | LogD | 0.85 | None | 10.1021/jm960436i |
| None | No relevant target | pKa | 8.79 | None | 10.1007/s11095-013-1232-z |
| None | No relevant target | pKa1 | 8.79 | None | 10.1021/jm960436i |