Trichoderin A
AlkaPlorer ID: AK077782
Synonym: None
IUPAC Name: (2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
Structure
SMILES: CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C[C@H](C)C[C@H](O)CC(=O)CC)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=N[C@H](C(O)=N[C@H](C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=N[C@@H](C)CN(C)CCO)C(C)C)[C@@H](C)CC
InChI: InChI=1S/C60H110N10O12/c1-19-22-23-24-25-26-28-40(8)52(78)70-30-27-29-45(70)49(75)62-44(34-38(6)33-43(73)35-42(72)21-3)48(74)65-59(14,15)55(81)68-58(12,13)54(80)64-47(39(7)20-2)50(76)63-46(37(4)5)51(77)66-60(16,17)56(82)67-57(10,11)53(79)61-41(9)36-69(18)31-32-71/h37-41,43-47,71,73H,19-36H2,1-18H3,(H,61,79)(H,62,75)(H,63,76)(H,64,80)(H,65,74)(H,66,77)(H,67,82)(H,68,81)/t38-,39+,40-,41+,43+,44+,45+,46+,47+/m1/s1
InChIKey: RGISVIXWCPPDKV-CHARKANRSA-N
Reference
PubChem CID: 46891555
LOTUS: LTS0072384
SuperNatural Ⅲ: SN0324587-02
NPASS: NPC47076
{NPAtlas: NPA012814
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trichoderma sp. | Trichoderma | Hypocreaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1163.5979999999993
TPSA？: 341.8
MolLogP？: 10.397399999999998
Number of H-Donors: 10
Number of H-Acceptors: 13
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 0.02 | ug.mL-1 | 10.1016/j.bmcl.2010.04.100 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 0.12 | ug.mL-1 | 10.1016/j.bmcl.2010.04.100 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 25.0 | ug.mL-1 | 10.1016/j.ejmech.2011.12.029 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | MIC | 0.1 | ug.mL-1 | 10.1016/j.bmcl.2010.04.100 |