8,9-Epoxy-3-hydroxy-30-nor-8,9-secolanosta-9(11),8(14),24-trien-23-one; 3β-form, Δ7-Isomer, 3-O-[β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl-(1→6)-2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→2)-[2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-xylopyranoside]
AlkaPlorer ID: AK297585
Synonym: Sarasinoside A4
IUPAC Name: N-[2-[5-[3-acetamido-6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[2,6,6,15-tetramethyl-14-(6-methyl-4-oxohept-5-en-2-yl)-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Structure
SMILES: CC(=O)NC1C(OC2COC(OC3CCC4(C)C5=CCC6(C)C(CCC6C(C)CC(=O)C=C(C)C)C(=CCC4C3(C)C)O5)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3NC(C)=O)C2O)OC(CO)C(O)C1O
InChI: InChI=1S/C62H98N2O27/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-60(6,7)39(14-17-62(38,9)40(83-32)15-16-61(30,31)8)89-59-53(47(75)37(24-82-59)88-55-41(63-27(4)68)48(76)43(71)33(20-65)84-55)90-56-42(64-28(5)69)49(77)46(74)36(87-56)23-81-58-54(51(79)45(73)35(22-67)86-58)91-57-52(80)50(78)44(72)34(21-66)85-57/h12,15,18,26,30-31,33-39,41-59,65-67,71-80H,10-11,13-14,16-17,19-24H2,1-9H3,(H,63,68)(H,64,69)
InChIKey: MCGFNVOPGVJLAE-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Melophlus sarasinorum | Melophlus | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1303.453000000001
TPSA？: 439.7900000000001
MolLogP？: -2.9767000000000032
Number of H-Donors: 15
Number of H-Acceptors: 27
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|