SIG

STIGMATELLIN

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where SIG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	4
Bond Count	78
Aromatic Bond Count	11

2D diagram of SIG

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Chemical Component Summary
Name	STIGMATELLIN
Systematic Name (OpenEye OEToolkits)	8-hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,9E,11E)-3,4,5,6,11-pentamethyltrideca-7,9,11-trienyl]chromen-4-one
Formula	C₃₀ H₄₂ O₅
Molecular Weight	482.651
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1c2c(OC(=C1C)CCC(C)C(C)C(C)C(\C=C\C=C\C(=C\C)C)C)c(O)c(OC)cc2OC
SMILES	CACTVS	3.341	COc1cc(OC)c2C(=O)C(=C(CC[CH](C)[CH](C)[CH](C)[CH](C)C=CC=CC(C)=CC)Oc2c1O)C
SMILES	OpenEye OEToolkits	1.5.0	CC=C(C)C=CC=CC(C)C(C)C(C)C(C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C
Canonical SMILES	CACTVS	3.341	COc1cc(OC)c2C(=O)C(=C(CC[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)\C=C\C=C\C(C)=C\C)Oc2c1O)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C\C=C(/C)\C=C\C=C[C@H](C)[C@H](C)[C@H](C)[C@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C
InChI	InChI	1.03	InChI=1S/C30H42O5/c1-10-18(2)13-11-12-14-19(3)21(5)22(6)20(4)15-16-24-23(7)28(31)27-25(33-8)17-26(34-9)29(32)30(27)35-24/h10-14,17,19-22,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,20+,21-,22+/m0/s1
InChIKey	InChI	1.03	UDPIGEIYWVCFED-RBWCRZADSA-N

Related Resource References

Resource Name	Reference
PubChem	5289372

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.