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Nodulisporic Acid B1

AlkaPlorer ID: AK044225

Synonym: None

IUPAC Name: (E)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31R)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid

Structure

SMILES: C=C(C)[C@H]1CC2=C3C(=CC4=C2N1C1=C4C[C@@H]2CC[C@@H]4[C@](C)(CC[C@]5(O)O[C@H](/C=C(\C)C(=O)O)C[C@@]45C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O

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InChI: InChI=1S/C43H55NO6/c1-21(2)30-18-28-32-25(29-20-38(4,5)50-39(6,7)33(29)35(32)45)17-26-27-16-23-11-12-31-40(8,42(23,10)36(27)44(30)34(26)28)13-14-43(48)41(31,9)19-24(49-43)15-22(3)37(46)47/h15,17,20,23-24,30-31,33,35,45,48H,1,11-14,16,18-19H2,2-10H3,(H,46,47)/b22-15+/t23-,24+,30+,31+,33+,35+,40-,41-,42+,43-/m0/s1

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InChIKey: PLSGFSOLCKJLJQ-KHJKSYPCSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None None Xylariaceae Xylariales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 681.9140000000002

TPSA？: 101.15

MolLogP？: 8.103400000000008

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Ctenocephalides felis Ctenocephalides felis LD90 147.7 uM 10.1021/np0498455
None Unchecked IC50 121.0 nM 10.1021/np0498455

Metabolism Information