Tsukubamycin B
AlkaPlorer ID: AK016508
Synonym: 'Tsukubamycin B'
IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Structure
SMILES: CCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChI: InChI=1S/C44H71NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h19,21,26,28-34,36-40,46-47,52H,10-18,20,22-24H2,1-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey: RQYGKZGKXDOUEO-LFZNUXCKSA-N
Reference
Identification of an 18-Methyl Derivative of Tacrolimus API in Streptomyces clavuligerus CKD-1119
PubChem CID: 13819087
CAS: 104987-30-6
LOTUS: LTS0194899
SuperNatural Ⅲ: SN0332843-05
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces clavuligerus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 806.0470000000001
TPSA？: 178.35999999999996
MolLogP？: 4.863000000000004
Number of H-Donors: 3
Number of H-Acceptors: 12
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | T-cell | IC50 | 0.93 | nM | 10.1016/S0960-894X(01)81248-8 |