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Boanmycin

AlkaPlorer ID: AK035977

Synonym: None

IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Structure

SMILES: CC1=C(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCC2=NC(C3=NC(C(O)=NCCCNCCCCNCCCN)=CS3)=CS2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)C2=CN=CN2)N=C([C@H](CC(=N)O)NC[C@H](N)C(=N)O)NC1=N

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InChI: InChI=1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1

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InChIKey: FOUFFVYWFNBHHH-YNGSZULRSA-N

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Properties Information

Molecule Weight: 1497.6810000000014

TPSA？: 698.3000000000002

MolLogP？: -2.258400000000017

Number of H-Donors: 27

Number of H-Acceptors: 33

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information