WUD

ingenol-3-angelate

Created:	2020-11-15
Last modified:	2022-05-04

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1 entries where WUD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	8
Bond Count	68
Aromatic Bond Count	0

2D diagram of WUD

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Chemical Component Summary
Name	ingenol-3-angelate
Synonyms	ingenol mebutate; (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₅ H₃₄ O₆
Molecular Weight	430.534
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C[C@H]=C(C(=O)OC3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C=C3C)=O)O)C
SMILES	CACTVS	3.385	CC=C(C)C(=O)O[CH]1C(=C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH](O)[C]12O)C3=O)C4(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
Canonical SMILES	CACTVS	3.385	C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
InChI	InChI	1.03	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
InChIKey	InChI	1.03	VDJHFHXMUKFKET-WDUFCVPESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1863513
PubChem	6918670
ChEMBL	CHEMBL1863513
ChEBI	CHEBI:66913

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.