Molecule ID: 54675768

IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[5-[[4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

Description: The molecule is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide.

SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(N=C(O)c4c[nH]c(C(O)=Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C

SELFIES: [C][O][C@@H1][C@@H1][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][#Branch1][#Branch1][N][=C][Branch1][C][O][C][=C][NH1][C][Branch2][=Branch1][=Branch1][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][N][O][C][Ring2][Ring1][P][=O][=C][Ring2][Ring2][#Branch2][C][C][=Branch1][C][=O][O][C][Ring2][Branch1][=Branch1][=C][Ring2][Branch1][#Branch2][C][O][C][Ring2][=Branch1][N][Branch1][C][C][C]

InChI: InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1

Molecular Properties:
- Polar Surface Area: 347.0 Ų
- LogP: 4.6