Bn-NCC-3; 1-Epimer, 1''',2'''-dihydro, 1'''ξ,2'''-dihydroxy, 3'-Me ester, 2''-O-β-D-glucopyranoside
AlkaPlorer ID: AK177672
Synonym: Zm-NCC-1, Tc-NCC-1
IUPAC Name: 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-4-methyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Structure
SMILES: COC(=O)C1C(=O)C2=C(NC(CC3=C(CCOC4OC(CO)C(O)C(O)C4O)C(C)=C(C=O)N3)=C2C)C1C1=C(CCC(=O)O)C(C)=C(CC2NC(=O)C(C(O)CO)=C2C)N1
InChI: InChI=1S/C41H52N4O15/c1-15-19(8-9-59-41-38(55)37(54)35(52)27(14-48)60-41)24(42-25(15)12-46)11-22-18(4)30-34(44-22)31(32(36(30)53)40(57)58-5)33-20(6-7-28(50)51)16(2)21(43-33)10-23-17(3)29(26(49)13-47)39(56)45-23/h12,23,26-27,31-32,35,37-38,41-44,47-49,52,54-55H,6-11,13-14H2,1-5H3,(H,45,56)(H,50,51)
InChIKey: RIMMUUJNTIPKDP-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Zea mays | Zea | Poaceae | Poales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Tilia cordata | Tilia | Malvaceae | Malvales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 840.8799999999998
TPSA？: 314.05
MolLogP？: -0.7963399999999925
Number of H-Donors: 11
Number of H-Acceptors: 14
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|