Elsamitrucin
3-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
Molecular Identity
Elsamitrucin
3-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
PubChem CID: 5362259
Elsamicin A is a glycoside and a benzochromenone.
2D Structure
Properties
C33H35NO13
Molecular Formula
653.60
Molecular Weight
g/mol
653.2108
Exact Mass
Da
2
XLogP
Drug-like (Lipinski: < 5)
206
TPSA
May have limited oral absorption
5
H-Bond Donors
14
H-Bond Acceptors
1210
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2(C)O)O)C)OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)N)OC)OIsomeric SMILES
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@]2(C)O)O)C)OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)N)OC)OSynonyms(20)
ELSAMITRUCINElsamicin A97068-30-9ElsamitrucinaElsamitrucineElsamitrucinumBBM-2478ABMY-28090ZTV0FOB6NU10-O-ElsaminosylelsarosylchartarinNSC-369327BBM 2478ABRN 52148133-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dioneDTXSID101028137
Data from PubChem (NCBI)
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Trials and conditions connected to Elsamitrucin
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