458

4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

Created:	2005-09-30
Last modified:	2011-06-04

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1 entries where 458 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	3
Bond Count	41
Aromatic Bond Count	6

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Chemical Component Summary
Name	4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Systematic Name (OpenEye OEToolkits)	4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
Formula	C₁₆ H₂₀ O₃
Molecular Weight	260.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO
SMILES	CACTVS	3.341	CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3
SMILES	OpenEye OEToolkits	1.5.0	CC1=CCC2(CC1C(OC2)c3ccc(cc3)O)CO
Canonical SMILES	CACTVS	3.341	CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)O)CO
InChI	InChI	1.03	InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChIKey	InChI	1.03	XXIFNRNIQJKFLP-XHSDSOJGSA-N

Drug Info: DrugBank

DrugBank ID	DB07086
Name	4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Groups	experimental
Synonyms	4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nuclear receptor coactivator 2	MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELA...	unknown
Estrogen receptor alpha	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682