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Cymbimicin A

CAT: 0804-HY-N14565Size: 1 EachDry Ice: NoHazardous: No
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Description
Cymbimicin A is a cyclophilin-binding compound that binds to cyclophilin A.
CAS Number
200563-97-9
UNSPSC
12352005
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
OC(C(O)(C(OC1)C)C)C1/C=C/C=C(C)/CCC2(OC(CC(C2)OC)/C=C/C=C/C(C)C(O)C(CC)C(O)C/C=C(C)/C(O)CC(OC)C(C)C(NC(C(C)C)C(NC3C(C(C4=CC=CC=C4)OC3=O)C)=O)=O)OC
Molecular Formula
C59H92N2O14
Molecular Weight
1053.37
References & Citations
[1]T Fehr, et al. Cymbimicin A and B, two novel cyclophilin-binding structures isolated from actinomycetes. J Antibiot (Tokyo) . 1997 Nov;50 (11) :893-9.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Cymbimicin A

Cymbimicin A is a terpene glycoside.

CAS Number200563-97-9
PubChem CID10418621
IUPAC Name(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide
Molecular FormulaC59H92N2O14
Molecular Weight1053.4
XLogP7.3
Topological Polar Surface Area232
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count27
Heavy Atom Count75
Formal Charge0
Complexity1950
SMILES
CCC(C(C/C=C(\C)/C(CC(C(C)C(=O)NC(C(C)C)C(=O)NC1C(C(OC1=O)C2=CC=CC=C2)C)OC)O)O)C(C(C)/C=C/C=C/C3CC(CC(O3)(CC/C(=C/C=C/C4COC(C(C4O)(C)O)C)/C)OC)OC)O
InChI
InChI=1S/C59H92N2O14/c1-14-46(52(64)38(6)22-18-19-26-44-31-45(70-11)33-59(72-13,75-44)30-29-36(4)21-20-25-43-34-73-41(9)58(10,69)54(43)65)47(62)28-27-37(5)48(63)32-49(71-12)39(7)55(66)60-50(35(2)3)56(67)61-51-40(8)53(74-57(51)68)42-23-16-15-17-24-42/h15-27,35,38-41,43-54,62-65,69H,14,28-34H2,1-13H3,(H,60,66)(H,61,67)/b22-18+,25-20+,26-19+,36-21+,37-27+
InChIKey
OTPHGOIPHMPUPP-IUECHDAESA-N
Chemical Structure
2D Structure
2D structure of Cymbimicin A
CAS: 200563-97-9
CID: 10418621
Formula: C59H92N2O14
MW: 1053.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1053.4
XLogP37.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count27
Exact Mass1052.65485561
Monoisotopic Mass1052.65485561
Topological Polar Surface Area232 Ų
Heavy Atom Count75
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count18
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19256232-01Cymbimicin A
TN10355-01Cymbimicin B

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