XYV

prostratin

Created:	2021-01-20
Last modified:	2022-05-04

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1 entries where XYV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	7
Bond Count	61
Aromatic Bond Count	0

2D diagram of XYV

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Chemical Component Summary
Name	prostratin
Synonyms	12-deoxyphorbol-13-acetate; (1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₂ H₃₀ O₆
Molecular Weight	390.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C12(C4C(CC(CO)=CC1C3C(CC2C)(C3(C)C)OC(=O)C)(C(C(=C4)C)=O)O)O
SMILES	CACTVS	3.385	C[CH]1C[C]2(OC(C)=O)[CH]([CH]3C=C(CO)C[C]4(O)[CH](C=C(C)C4=O)[C]13O)C2(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C
Canonical SMILES	CACTVS	3.385	C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C
InChI	InChI	1.03	InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
InChIKey	InChI	1.03	BOJKFRKNLSCGHY-HXGSDTCMSA-N

Related Resource References

Resource Name	Reference
PubChem	454217
ChEMBL	CHEMBL170518
ChEBI	CHEBI:69818

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.