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Nodulisporic Acids B

AlkaPlorer ID: AK044216

Synonym: None

IUPAC Name: (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-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-methylpenta-2,4-dienoic acid

Structure

SMILES: C=C(C)[C@H]1CC2=C3C(=CC4=C2N1C1=C4C[C@@H]2CC[C@H]4[C@](C)(/C=C/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/C43H55NO5/c1-22(2)30-20-28-33-25(29-21-39(4,5)49-40(6,7)34(29)36(33)46)19-26-27-18-24-13-14-31-41(8,16-11-12-23(3)38(47)48)32(45)15-17-42(31,9)43(24,10)37(27)44(30)35(26)28/h11-12,16,19,21,24,30-32,34,36,45-46H,1,13-15,17-18,20H2,2-10H3,(H,47,48)/b16-11+,23-12+/t24-,30+,31-,32-,34+,36+,41-,42-,43+/m0/s1

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InChIKey: WCAKZBQMVHYHED-XWOVQGDBSA-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: 665.9150000000003

TPSA？: 91.92000000000002

MolLogP？: 8.543000000000005

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Ctenocephalides felis Ctenocephalides felis LD90 150.0 uM 10.1021/np0498455
None Unchecked IC50 17.4 nM 10.1021/np0498455

Metabolism Information