NPASS Natural Product

Natural Product: NPC81896

Natural Product ID:	NPC81896
Common Name:	2-Arachidonoylglycerol
IUPAC Name:	1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Synonyms:	2-Arachidonoyl Glycerol; 2-Arachidonoyl-Glycerol; 2-Arachidonoylglycerol; 2-Oarachidonoyl Glycerol
Molecular Formula:	C23H38O4
Standard InCHIKey:	RCRCTBLIHCHWDZ-DOFZRALJSA-N
Standard InCHI:	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
Canonical SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC(CO)CO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[21177788]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[21359215]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[12878451]

Biological Activity

Activity Type	# Activity
EC50	3
Ki	11
Others	7
Potency	10

Activity Type	# Activity
Individual Protein	25
Organism	1
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1361	Individual Protein	Cannabinoid CB1 receptor	Rattus norvegicus	Ki	=	100	nM	12166944
NPT3955	Individual Protein	Cannabinoid CB2 receptor	Rattus norvegicus	Ki	=	100	nM	12166944
NPT1418	Individual Protein	Anandamide amidohydrolase	Homo sapiens	Ki	=	5000	nM	12166944
NPT2	Others	Unspecified		Ki	=	3000	nM	12166944
NPT1361	Individual Protein	Cannabinoid CB1 receptor	Rattus norvegicus	EC50	=	1000	nM	16466915
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	EC50	=	23	nM	17110113
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	EC50	=	17	nM	17110113
NPT1260	Individual Protein	Anandamide amidohydrolase	Rattus norvegicus	Inhibition	=	100	%	17826996
NPT3956	Individual Protein	Monoglyceride lipase	Rattus norvegicus	Inhibition	=	74	%	17826996
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	3548.1	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	775	%	20479202
NPT2	Others	Unspecified		Inhibition	=	124	%	20479202
NPT3957	Organism	Acanthamoeba castellanii	Acanthamoeba castellanii	Inhibition	=	482	%	20479202
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	=	480	nM	21675776
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	1300	nM	21675776
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	=	470	nM	22044209
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	1400	nM	22044209
NPT2	Others	Unspecified		Ratio Ki	=	3		22044209
NPT501	Individual Protein	Alpha-galactosidase A	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		12.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio Ki	=	3		23865723
NPT1361	Individual Protein	Cannabinoid CB1 receptor	Rattus norvegicus	Ki	=	472	nM	23865723
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	=	1400	nM	23865723
NPT1361	Individual Protein	Cannabinoid CB1 receptor	Rattus norvegicus	Ki	=	472	nM	26890113

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC81896 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	67
0.1-0.2	1363
0.2-0.3	5882
0.3-0.4	12101
0.4-0.5	6540
0.5-0.6	3980
0.6-0.7	776
0.7-0.8	137
0.8-0.85	17
0.85-0.9	13
0.9-0.95	12
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC321919
0.9333	High Similarity	NPC476655
0.9333	High Similarity	NPC476657
0.9333	High Similarity	NPC476654
0.918	High Similarity	NPC476659
0.918	High Similarity	NPC476656
0.9123	High Similarity	NPC323436
0.9032	High Similarity	NPC127091
0.9032	High Similarity	NPC271921
0.9032	High Similarity	NPC148192
0.9032	High Similarity	NPC22101
0.9032	High Similarity	NPC104537
0.9032	High Similarity	NPC330426
0.8889	High Similarity	NPC473559
0.8889	High Similarity	NPC324981
0.8889	High Similarity	NPC141481
0.8889	High Similarity	NPC209327
0.8889	High Similarity	NPC273508
0.8889	High Similarity	NPC48218
0.8852	High Similarity	NPC476658
0.873	High Similarity	NPC473829
0.873	High Similarity	NPC475443
0.873	High Similarity	NPC478100
0.8615	High Similarity	NPC476660
0.8571	High Similarity	NPC478101
0.8525	High Similarity	NPC321838
0.8475	Intermediate Similarity	NPC323498
0.8475	Intermediate Similarity	NPC211752
0.8475	Intermediate Similarity	NPC323597
0.8462	Intermediate Similarity	NPC473772
0.8438	Intermediate Similarity	NPC478097
0.8438	Intermediate Similarity	NPC25298
0.8333	Intermediate Similarity	NPC42526
0.8305	Intermediate Similarity	NPC327388
0.8281	Intermediate Similarity	NPC83965
0.8235	Intermediate Similarity	NPC474321
0.8182	Intermediate Similarity	NPC130618
0.8125	Intermediate Similarity	NPC478098
0.8125	Intermediate Similarity	NPC478099
0.8125	Intermediate Similarity	NPC296436
0.8125	Intermediate Similarity	NPC176215
0.8095	Intermediate Similarity	NPC54925
0.8	Intermediate Similarity	NPC470899
0.7937	Intermediate Similarity	NPC328776
0.7937	Intermediate Similarity	NPC320305
0.7937	Intermediate Similarity	NPC113293
0.7937	Intermediate Similarity	NPC201939
0.791	Intermediate Similarity	NPC475982
0.7903	Intermediate Similarity	NPC322186
0.7903	Intermediate Similarity	NPC329249
0.7887	Intermediate Similarity	NPC110813
0.7879	Intermediate Similarity	NPC193029
0.7879	Intermediate Similarity	NPC26500
0.7879	Intermediate Similarity	NPC473357
0.7879	Intermediate Similarity	NPC99619
0.7857	Intermediate Similarity	NPC91495
0.7826	Intermediate Similarity	NPC470435
0.7778	Intermediate Similarity	NPC328311
0.7778	Intermediate Similarity	NPC327112
0.7778	Intermediate Similarity	NPC317263
0.7778	Intermediate Similarity	NPC243532
0.7778	Intermediate Similarity	NPC133377
0.7692	Intermediate Similarity	NPC68343
0.7692	Intermediate Similarity	NPC328089
0.7692	Intermediate Similarity	NPC475221
0.7667	Intermediate Similarity	NPC137538
0.7647	Intermediate Similarity	NPC470436
0.7619	Intermediate Similarity	NPC322002
0.7619	Intermediate Similarity	NPC318306
0.7606	Intermediate Similarity	NPC473948
0.7586	Intermediate Similarity	NPC59051
0.7576	Intermediate Similarity	NPC19769
0.7541	Intermediate Similarity	NPC52264
0.7534	Intermediate Similarity	NPC218817
0.7534	Intermediate Similarity	NPC11796
0.75	Intermediate Similarity	NPC117572
0.75	Intermediate Similarity	NPC190400
0.75	Intermediate Similarity	NPC49392
0.7467	Intermediate Similarity	NPC21693
0.7467	Intermediate Similarity	NPC236649
0.7465	Intermediate Similarity	NPC473489
0.7465	Intermediate Similarity	NPC107654
0.7463	Intermediate Similarity	NPC276299
0.7463	Intermediate Similarity	NPC201356
0.7463	Intermediate Similarity	NPC146811
0.7429	Intermediate Similarity	NPC477983
0.7429	Intermediate Similarity	NPC477981
0.7414	Intermediate Similarity	NPC5413
0.7414	Intermediate Similarity	NPC149821
0.7385	Intermediate Similarity	NPC26810
0.7385	Intermediate Similarity	NPC64971
0.7361	Intermediate Similarity	NPC473582
0.7353	Intermediate Similarity	NPC49863
0.7333	Intermediate Similarity	NPC92114
0.7324	Intermediate Similarity	NPC325627
0.7324	Intermediate Similarity	NPC284006
0.7313	Intermediate Similarity	NPC323045
0.7313	Intermediate Similarity	NPC136164
0.7313	Intermediate Similarity	NPC255863
0.7313	Intermediate Similarity	NPC320642
0.7313	Intermediate Similarity	NPC96414
0.7313	Intermediate Similarity	NPC317881
0.7313	Intermediate Similarity	NPC245947
0.7313	Intermediate Similarity	NPC326268
0.7313	Intermediate Similarity	NPC318420
0.7273	Intermediate Similarity	NPC38295
0.7273	Intermediate Similarity	NPC29697
0.7273	Intermediate Similarity	NPC156089
0.7273	Intermediate Similarity	NPC473500
0.7273	Intermediate Similarity	NPC470313
0.7258	Intermediate Similarity	NPC223677
0.7258	Intermediate Similarity	NPC128061
0.7258	Intermediate Similarity	NPC28779
0.7258	Intermediate Similarity	NPC200845
0.7258	Intermediate Similarity	NPC10316
0.7241	Intermediate Similarity	NPC207292
0.7222	Intermediate Similarity	NPC315843
0.7222	Intermediate Similarity	NPC160540
0.7222	Intermediate Similarity	NPC326504
0.7213	Intermediate Similarity	NPC321062
0.7213	Intermediate Similarity	NPC70387
0.7206	Intermediate Similarity	NPC328653
0.72	Intermediate Similarity	NPC469747
0.72	Intermediate Similarity	NPC263574
0.72	Intermediate Similarity	NPC99651
0.7183	Intermediate Similarity	NPC293114
0.7167	Intermediate Similarity	NPC48162
0.7164	Intermediate Similarity	NPC470320
0.7143	Intermediate Similarity	NPC270796
0.7143	Intermediate Similarity	NPC477201
0.7143	Intermediate Similarity	NPC317583
0.7123	Intermediate Similarity	NPC260396
0.7121	Intermediate Similarity	NPC271282
0.7121	Intermediate Similarity	NPC55376
0.7121	Intermediate Similarity	NPC325929
0.7121	Intermediate Similarity	NPC66460
0.7119	Intermediate Similarity	NPC163345
0.7105	Intermediate Similarity	NPC200446
0.7105	Intermediate Similarity	NPC103634
0.7097	Intermediate Similarity	NPC6095
0.7097	Intermediate Similarity	NPC281972
0.7097	Intermediate Similarity	NPC53463
0.7097	Intermediate Similarity	NPC88966
0.7097	Intermediate Similarity	NPC23155
0.7097	Intermediate Similarity	NPC469937
0.7097	Intermediate Similarity	NPC85813
0.7097	Intermediate Similarity	NPC154245
0.7097	Intermediate Similarity	NPC261831
0.7097	Intermediate Similarity	NPC32467
0.7097	Intermediate Similarity	NPC322461
0.7097	Intermediate Similarity	NPC320588
0.7097	Intermediate Similarity	NPC424
0.7097	Intermediate Similarity	NPC87564
0.7097	Intermediate Similarity	NPC290563
0.7097	Intermediate Similarity	NPC25417
0.7077	Intermediate Similarity	NPC278202
0.7077	Intermediate Similarity	NPC478095
0.7077	Intermediate Similarity	NPC222852
0.7067	Intermediate Similarity	NPC318481
0.7067	Intermediate Similarity	NPC127526
0.7067	Intermediate Similarity	NPC248775
0.7067	Intermediate Similarity	NPC473471
0.7059	Intermediate Similarity	NPC323477
0.7059	Intermediate Similarity	NPC282760
0.7051	Intermediate Similarity	NPC229799
0.7051	Intermediate Similarity	NPC284472
0.7051	Intermediate Similarity	NPC196102
0.7051	Intermediate Similarity	NPC178758
0.7051	Intermediate Similarity	NPC286770
0.7051	Intermediate Similarity	NPC253801
0.7042	Intermediate Similarity	NPC202011
0.7042	Intermediate Similarity	NPC476012
0.7042	Intermediate Similarity	NPC473361
0.7042	Intermediate Similarity	NPC329904
0.7042	Intermediate Similarity	NPC476037
0.7031	Intermediate Similarity	NPC44542
0.7031	Intermediate Similarity	NPC472445
0.7013	Intermediate Similarity	NPC297440
0.7	Intermediate Similarity	NPC477980
0.7	Intermediate Similarity	NPC63873
0.6974	Remote Similarity	NPC209995
0.6974	Remote Similarity	NPC180725
0.6974	Remote Similarity	NPC470149
0.6974	Remote Similarity	NPC1180
0.6974	Remote Similarity	NPC321728
0.6974	Remote Similarity	NPC475210
0.6974	Remote Similarity	NPC470148
0.697	Remote Similarity	NPC229252
0.697	Remote Similarity	NPC143857
0.697	Remote Similarity	NPC26223
0.6962	Remote Similarity	NPC163093
0.6944	Remote Similarity	NPC316185
0.6944	Remote Similarity	NPC320119
0.6935	Remote Similarity	NPC36061
0.6935	Remote Similarity	NPC1813
0.6935	Remote Similarity	NPC294548
0.6935	Remote Similarity	NPC139029
0.6935	Remote Similarity	NPC71761
0.6935	Remote Similarity	NPC309606
0.6935	Remote Similarity	NPC39633

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC81896 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	73
0.1-0.2	2257
0.2-0.3	4206
0.3-0.4	1764
0.4-0.5	648
0.5-0.6	154
0.6-0.7	42
0.7-0.8	16
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8644	High Similarity	NPD6109	Phase 1
0.7969	Intermediate Similarity	NPD3197	Phase 1
0.7857	Intermediate Similarity	NPD5343	Approved
0.7778	Intermediate Similarity	NPD4246	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4222	Approved
0.75	Intermediate Similarity	NPD39	Approved
0.7414	Intermediate Similarity	NPD3173	Approved
0.7353	Intermediate Similarity	NPD4247	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD6097	Approved
0.7321	Intermediate Similarity	NPD6096	Approved
0.7143	Intermediate Similarity	NPD5326	Phase 3
0.7097	Intermediate Similarity	NPD4266	Approved
0.7097	Intermediate Similarity	NPD3196	Approved
0.7097	Intermediate Similarity	NPD3730	Approved
0.7097	Intermediate Similarity	NPD3194	Approved
0.7097	Intermediate Similarity	NPD3195	Phase 2
0.7097	Intermediate Similarity	NPD3728	Approved
0.6935	Remote Similarity	NPD3172	Approved
0.6897	Remote Similarity	NPD3174	Discontinued
0.6883	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD6435	Approved
0.6667	Remote Similarity	NPD585	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD7154	Phase 3
0.6623	Remote Similarity	NPD4268	Approved
0.6623	Remote Similarity	NPD4271	Approved
0.6613	Remote Similarity	NPD29	Approved
0.6613	Remote Similarity	NPD28	Approved
0.6613	Remote Similarity	NPD6927	Phase 3
0.6588	Remote Similarity	NPD7983	Approved
0.6471	Remote Similarity	NPD6698	Approved
0.6471	Remote Similarity	NPD46	Approved
0.6456	Remote Similarity	NPD4821	Approved
0.6456	Remote Similarity	NPD4819	Approved
0.6456	Remote Similarity	NPD4820	Approved
0.6456	Remote Similarity	NPD4822	Approved
0.6456	Remote Similarity	NPD5368	Approved
0.641	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD6125	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD5369	Approved
0.631	Remote Similarity	NPD4251	Approved
0.631	Remote Similarity	NPD4250	Approved
0.6279	Remote Similarity	NPD7838	Discovery
0.625	Remote Similarity	NPD4252	Approved
0.622	Remote Similarity	NPD5362	Discontinued
0.619	Remote Similarity	NPD4249	Approved
0.6163	Remote Similarity	NPD6101	Approved
0.6163	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD819	Approved
0.6154	Remote Similarity	NPD818	Approved
0.6129	Remote Similarity	NPD622	Approved
0.6098	Remote Similarity	NPD4270	Approved
0.6098	Remote Similarity	NPD4269	Approved
0.6066	Remote Similarity	NPD4265	Approved
0.6024	Remote Similarity	NPD5331	Approved
0.6024	Remote Similarity	NPD5332	Approved
0.6024	Remote Similarity	NPD6110	Phase 1
0.6023	Remote Similarity	NPD6411	Approved
0.6	Remote Similarity	NPD5786	Approved
0.6	Remote Similarity	NPD3732	Approved
0.5976	Remote Similarity	NPD4790	Discontinued
0.5955	Remote Similarity	NPD5779	Approved
0.5955	Remote Similarity	NPD5778	Approved
0.5942	Remote Similarity	NPD9119	Approved
0.5942	Remote Similarity	NPD69	Approved
0.5882	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD5363	Approved
0.5843	Remote Similarity	NPD7637	Suspended
0.5797	Remote Similarity	NPD9118	Approved
0.5795	Remote Similarity	NPD5370	Suspended
0.5765	Remote Similarity	NPD5766	Clinical (unspecified phase)
0.5765	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5761	Remote Similarity	NPD7839	Suspended
0.573	Remote Similarity	NPD5785	Approved
0.5679	Remote Similarity	NPD4756	Discovery
0.5676	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5663	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.5645	Remote Similarity	NPD2699	Approved
0.5638	Remote Similarity	NPD4225	Approved
0.5638	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5632	Remote Similarity	NPD6422	Discontinued
0.5625	Remote Similarity	NPD2266	Phase 2
0.5625	Remote Similarity	NPD8039	Approved
0.5616	Remote Similarity	NPD3210	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.56	Remote Similarity	NPD3704	Approved

Structure

CID81896 OpenBabel06191715422D 27 26 0 0 0 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5282280
ChEMBL	CHEMBL122972
ZINC

Physicochemical Properties

Molecular Weight:	378.28
ALogP:	0.4648
MLogP:	3.55
XLogP:	7.289
# Rotatable Bonds:	21
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	27

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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