Berninamycin B
AlkaPlorer ID: AK031830
Synonym: None
IUPAC Name: 2-[[(14S,17Z,27S)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-[(1R)-1-hydroxyethyl]-20,33-dimethyl-24,30,37,40-tetramethylidene-27-propan-2-yl-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaene-4-carbonyl]amino]-N-(3-hydroxy-3-iminoprop-1-en-2-yl)prop-2-enimidic acid
Structure
SMILES: C=C(N=C(O)C(=C)NC(=O)C1=CC=C2C3=NC(=CS3)C(O)=N[C@@H]([C@@H](C)O)C(O)=N/C(=C\C)C3=NC(=C(C)O3)C(O)=NC(=C)C(O)=N[C@@H](C(C)C)C(O)=NC(=C)C3=NC(=C(C)O3)C(O)=NC(=C)C(O)=NC(=C)C3=NC(=CO3)C2=N1)C(=N)O
InChI: InChI=1S/C51H51N15O14S/c1-13-29-50-66-36(27(12)80-50)47(77)56-22(7)41(71)63-33(18(2)3)44(74)58-24(9)49-65-35(26(11)79-49)46(76)55-21(6)40(70)57-23(8)48-61-31(16-78-48)37-28(51-62-32(17-81-51)43(73)64-34(25(10)67)45(75)60-29)14-15-30(59-37)42(72)54-20(5)39(69)53-19(4)38(52)68/h13-18,25,33-34,67H,4-9H2,1-3,10-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,76)(H,56,77)(H,57,70)(H,58,74)(H,60,75)(H,63,71)(H,64,73)/b29-13-/t25-,33+,34+/m1/s1
InChIKey: VFTYJPKNFPTPRA-KFSKHFNISA-N
Reference
Berninamycins B,C, and D, minor metabolites from Streptomyces bernensis.
PubChem CID: 136717761
LOTUS: LTS0063037
SuperNatural Ⅲ: SN0389113-02
{NPAtlas: NPA017719
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces bernensis | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1130.1269999999995
TPSA？: 458.0
MolLogP？: 7.9593100000000065
Number of H-Donors: 12
Number of H-Acceptors: 20
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|