DC8

(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

Created:	2007-07-02
Last modified:	2011-06-04

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2 entries where DC8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	12

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Chemical Component Summary
Name	(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
Systematic Name (OpenEye OEToolkits)	(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
Formula	C₁₈ H₁₆ F₂ O₃
Molecular Weight	318.315
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC4(F)CC2C(c3c(OC2c1ccc(O)cc1)ccc(O)c3)C4
SMILES	CACTVS	3.341	Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CC(F)(F)C[CH]24
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O
Canonical SMILES	CACTVS	3.341	Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CC(F)(F)C[C@H]24
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1[C@H]2[C@H]3CC(C[C@H]3c4cc(ccc4O2)O)(F)F)O
InChI	InChI	1.03	InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
InChIKey	InChI	1.03	QJSMFUTULGSHNQ-ZOBUZTSGSA-N

Drug Info: DrugBank

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

DrugBank ID	DB07638
Name	(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
Groups	experimental
Synonyms	(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

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
Estrogen receptor	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown
Estrogen receptor beta	MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYS...	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