Berninamycin A
AlkaPlorer ID: AK027503
Synonym: None
IUPAC Name: 2-[[(14S,17Z,27S)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-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)O)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/C51H51N15O15S/c1-13-28-49-65-34(26(10)81-49)45(76)56-21(5)40(71)66-36(51(11,12)78)46(77)58-23(7)48-64-33(25(9)80-48)44(75)55-20(4)39(70)57-22(6)47-61-30(16-79-47)35-27(50-62-31(17-82-50)42(73)63-32(24(8)67)43(74)60-28)14-15-29(59-35)41(72)54-19(3)38(69)53-18(2)37(52)68/h13-17,24,32,36,67,78H,2-7H2,1,8-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,75)(H,56,76)(H,57,70)(H,58,77)(H,60,74)(H,63,73)(H,66,71)/b28-13-/t24-,32+,36-/m1/s1
InChIKey: CAFFHXXVDGAVPH-DKFXDEMXSA-N
Reference
Berninamycin. 3. Total structure of berninamycin A
PubChem CID: 136786551
LOTUS: LTS0152735
SuperNatural Ⅲ: SN0040226-06
{NPAtlas: NPA001733
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces bernensis | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1146.1259999999995
TPSA？: 478.23
MolLogP？: 7.074210000000006
Number of H-Donors: 13
Number of H-Acceptors: 21
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|