Fusicoccin
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
Molecular Identity
Fusicoccin
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
PubChem CID: 447573
Fusicoccin is an acetate ester. It has a role as a toxin.
2D Structure
Properties
C36H56O12
Molecular Formula
680.80
Molecular Weight
g/mol
680.3772
Exact Mass
Da
1
XLogP
Drug-like (Lipinski: < 5)
170
TPSA
May have limited oral absorption
4
H-Bond Donors
12
H-Bond Acceptors
1240
Complexity
SMILES
Canonical SMILES
SMILES: CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COCIsomeric SMILES
SMILES: C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COCSynonyms(20)
Fusicoccin20108-30-9Fusicoccin-A[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetateCHEBI:51015(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetateDTXSID80896943((2S)-2-((1E,3R,4S,8R,9R,10R,11S,14S)-8-((2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl)oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo(9.3.0.03,7)tetradeca-1,6-dienyl)propyl) acetate(2S)-2-((1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-((3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl)oxy)-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta(a,d)(8)annulen-3-yl)propyl acetateRefChem:607855DTXCID301326377Fusicoccin ACHEMBL4244843fuscicoccin AFSC
Data from PubChem (NCBI)
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