Metachelin A
AlkaPlorer ID: AK323164
Synonym: None
IUPAC Name: (2S)-1-[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-3-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enoxy]-5-[hydroxy-[(E)-3-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]-N,N-dimethyl-1-oxopentan-2-amine oxide
Structure
SMILES: C/C(=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC1=O)CCOC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[N+](C)(C)[O-]
InChI: InChI=1S/C47H78N6O23/c1-26(12-18-72-45(67)31(53(4,5)71)11-8-17-52(70)36(58)23-28(3)14-20-74-47-42(64)40(62)38(60)33(25-55)76-47)21-34(56)50(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-51(69)35(57)22-27(2)13-19-73-46-41(63)39(61)37(59)32(24-54)75-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)/b26-21+,27-22+,28-23+/t29-,30-,31-,32+,33+,37+,38+,39-,40-,41-,42-,46+,47+/m0/s1
InChIKey: SVXOUISIUFHSDS-VPWXGSKNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Metarhizium robertsii | Metarhizium | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Beauveria bassiana | Beauveria | Cordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1095.16
TPSA？: 427.9400000000001
MolLogP？: -3.908199999999998
Number of H-Donors: 13
Number of H-Acceptors: 23
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | No relevant target | Activity | nan | None | 10.1021/acs.jnatprod.9b00698 |
| None | No relevant target | EC50 | 15700.0 | nM | 10.1021/acs.jnatprod.9b00698 |