3ON

(3R)-3-HYDROXY-8'-APOCAROTENOL

Created:	2005-01-26
Last modified:	2021-03-13

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1 entries where 3ON is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	1
Bond Count	74
Aromatic Bond Count	0

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Chemical Component Summary
Name	(3R)-3-HYDROXY-8'-APOCAROTENOL
Synonyms	(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL
Systematic Name (OpenEye OEToolkits)	(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-heptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
Formula	C₃₀ H₄₂ O₂
Molecular Weight	434.653
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC1CC(=C(\C=C\C(=C\C=C\C(=C/C=C/C=C(\C=C\C=C(/C)CO)C)C)C)C(C)(C)C1)C
SMILES	CACTVS	3.341	CC(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CO)C)C
Canonical SMILES	CACTVS	3.341	C\C(CO)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1=C(C(C[C@@H](C1)O)(C)C)\C=C\C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(/C)\CO)\C)\C
InChI	InChI	1.03	InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1
InChIKey	InChI	1.03	FNAJVVMDXCOSFY-VFGOXHQXSA-N

Drug Info: DrugBank

DrugBank ID	DB02253
Name	(1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol
Groups	experimental
Synonyms	(1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Apocarotenoid-15,15'-oxygenase	MVTSPPTSSPSQRSYSPQDWLRGYQSQPQEWDYWVEDVEGSIPPDLQGTL...	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