MVB

(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL

Created:	2005-01-27
Last modified:	2011-06-04

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1 entries where MVB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	6
Bond Count	50
Aromatic Bond Count	0

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Chemical Component Summary
Name	(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL
Systematic Name (OpenEye OEToolkits)	(4R,6S)-6-[2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-oxan-2-one
Formula	C₁₈ H₂₆ O₄
Molecular Weight	306.397
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3OC(CCC2C1C(=CCCC1O)C=CC2C)CC(O)C3
SMILES	CACTVS	3.341	C[CH]1C=CC2=CCC[CH](O)[CH]2[CH]1CC[CH]3C[CH](O)CC(=O)O3
SMILES	OpenEye OEToolkits	1.5.0	CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O
Canonical SMILES	CACTVS	3.341	C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]3C[C@@H](O)CC(=O)O3
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@H]3C[C@H](CC(=O)O3)O)O
InChI	InChI	1.03	InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
InChIKey	InChI	1.03	WWSNTLOVYSRDEL-TVKPWXLESA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08224
Name	(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL
Groups	experimental
Synonyms	(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Liver carboxylesterase 1	MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIF...	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