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Nodulisporic Acid A4

AlkaPlorer ID: AK053226

Synonym: None

IUPAC Name: (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpent-2-enoic acid

Structure

SMILES: C=C(C)[C@H]1C(=O)C2=C3C(=CC4=C2N1C1=C4C[C@@H]2CC[C@H]4[C@](C)(CC/C=C(\C)C(=O)O)[C@@H](O)CC[C@]4(C)[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)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h12,19-20,23,28-29,32-33,35,45-46H,1,11,13-18H2,2-10H3,(H,48,49)/b22-12+/t23-,28-,29-,32+,33-,35+,41-,42-,43+/m0/s1

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InChIKey: RQRLQCQHVHFUJZ-QGLQQYJRSA-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？: 108.99

MolLogP？: 8.407200000000007

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Ctenocephalides felis Ctenocephalides felis LD90 14.7 uM 10.1021/np0498455
None Unchecked IC50 2.4 nM 10.1021/np0498455

Metabolism Information