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Stachybocin A

  • Formula: C52H70N2O10

  • Molecular weight: 883.10

  • Smiles: CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)CC9(O8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C)O)(C)C

  • Type: Benzofurans

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Stachybocin A

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: Stachybocin A

  • First synonym: None

  • Synonyms: Stachybocin A,(2S)-2,6-Bis[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]hexanoic acid,(2S)-2,6-Bis((2R,2'r,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro(furo(2,3-e)isoindole-2,1'-naphthalene)-7-yl)hexanoate,(2S)-2,6-bis((3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro(2,3-e)isoindole)-7'-yl)hexanoic acid,(2S)-2,6-Bis[(2R,2'r,6'r,8'as)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]hexanoate,STB A,CHEBI:208827,(2S)-2,6-bis[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]hexanoic acid

Identifiers / External links

Structure

  • Smiles: CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)CC9(O8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C)O)(C)C

  • Isomeric smiles: C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(CC[C@H](C1(C)C)O)C)C)O)(CC[C@H](C2(C)C)O)C

  • Inchi: InChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)/t27-,28-,35+,38?,39?,40-,41-,49+,50+,51-,52-/m1/s1

  • Inchikey: OWEVPGFDPBONOA-JGNXWTFTSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C52H70N2O10

  • Molecular weight: 883.10

  • Monoisotopic mass: 882.50304643

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