Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	Himbacine
Molecular formula	C22H35NO2
IUPAC name	(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Molecular weight	345.527
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	5.0
Synonyms	SCHEMBL194692 (3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one AC1O5LBZ M17C7V122D UNII-M17C7V122D (+)-himbacine CHEBI:5720 D06ACX NCGC00163249-01 (3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-((1S,2R,6S)-1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one HIMBAFCINE SR-05000002338 (3S,3aR,4R,4aS,8aR,9aS)-4-[2-((3S,5R)-1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one BDBM50076089 Naphtho(2,3-c)furan-1(3H)-one, decahydro-4-(2-(1,6-dimethyl-2-piperidinyl)ethenyl)-3-methyl-,(3S-(3-alpha,3a-alpha,4-beta(1E,2(2R,6S)),4a-beta,8a-alpha,9a-alpha))- (1S,3aS,4aR,8aS,9R,9aR)-9-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-naphtho[3,2-c]furan-3-one 4-[2-(1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one GTPL324 NSC 23969 (3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethyl-2-piperidyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]isobenzofuran-1-one 6879-74-9 LS-95329 SR-05000002338-2 (3S,3aR,4R,4aS,8aR,9aS)-4-{(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl}-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-one CCG-208219 CHEMBL277642 Naphtho[2,3-c]furan-1(3H)-one, 4-[(1E)-2-[(2R,6S)-1,6-dimethyl-2-piperidinyl]ethenyl]decahydro-3-methyl-(3S,3aR,4R,4aS,8aR,9aS)- (3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[2-((R)-1-methyl-6-(S)-methyl-piperidin-2-yl)-vinyl]-decahydro-naphtho[2,3-c]furan-1-one 4-[2-[1,6-dimethyl-(2R,6S)-hexahydro-2-pyridinyl]-(E)-1-ethenyl]-3-methyl-(3S,3aR,4R,4aS,8aR,9aS)-perhydrobenzo[f]isobenzofuran-1-one [ Show all ]
Inchi Key	FMPNFDSPHNUFOS-LPJDIUFZSA-N
Inchi ID	InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
PubChem CID	6436265
ChEMBL	CHEMBL277642
IUPHAR	324
BindingDB	50076089
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
82146	Muscarinic acetylcholine receptor M1	P11229	CHRM1	Homo sapiens (Human)	460
82152	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460
82147	Muscarinic acetylcholine receptor M2	P08172	CHRM2	Homo sapiens (Human)	466
82149	Muscarinic acetylcholine receptor M2	P10980	Chrm2	Rattus norvegicus (Rat)	466
82148	Muscarinic acetylcholine receptor M3	P20309	CHRM3	Homo sapiens (Human)	590
82145	Muscarinic acetylcholine receptor M4	P08173	CHRM4	Homo sapiens (Human)	479
82150	Muscarinic acetylcholine receptor M4	P32211	Chrm4	Mus musculus (Mouse)	479
82153	Muscarinic acetylcholine receptor M4	P08485	Chrm4	Rattus norvegicus (Rat)	478
82151	Muscarinic acetylcholine receptor M5	P08912	CHRM5	Homo sapiens (Human)	532

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417