NPASS Natural Product

Natural Product: NPC270796

Natural Product ID:	NPC270796
Common Name:	Doconexent
IUPAC Name:	(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Synonyms:	Doconexent; Omega-3 marine triglycerides
Molecular Formula:	C22H32O2
Standard InCHIKey:	MBMBGCFOFBJSGT-KUBAVDMBSA-N
Standard InCHI:	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Canonical SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	Whole Plant	the surroundings of Uppsala, Sweden	1998-SEP	PMID[11421736]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	Entire plants	the surroundings of Uppsala, Sweden	1998-SEP	PMID[11421736]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid			PMID[12967724]
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[25518943]
NPO30812	Rebecca salina	Species	Pavlovaceae	Eukaryota				PMID[17291553]
NPO31114	Daphnia tenebrosa	Species	Daphniidae	Eukaryota				Freshwater Biology,2006,51:1987-1998
NPO28093	Gelidium sesquipedale	Species	Gelidiaceae	Eukaryota				UNPD*
NPO28872	Cacia confusa	NA	NA	NA				UNPD*
NPO25672	Hypnum plumaeforme	Species	Hypnaceae	Eukaryota				UNPD*
NPO28486	Salvia viridis	Species	Lamiaceae	Eukaryota				UNPD*
NPO28602	Geniostoma antherotrichum	Species	Loganiaceae	Eukaryota				UNPD*
NPO6111	Amaryllis minuta	Species	Amaryllidaceae	Eukaryota				UNPD*
NPO28637	Phlomis amanica	Species	Lamiaceae	Eukaryota				UNPD*
NPO28677	Pisonia umbellifera	Species	Nyctaginaceae	Eukaryota				UNPD*
NPO4603	Eriostemon trachyphyllus	Species	Rutaceae	Eukaryota				UNPD*
NPO28307	Rumex abyssinicus	Species	Polygonaceae	Eukaryota				UNPD*
NPO28813	Xylocarpus granatum	Species	Meliaceae	Eukaryota				UNPD*
NPO18311	Carthamus tinctorius	Species	Asteraceae	Eukaryota				TM-MC*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota				TM-MC*
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota				TM-MC*
NPO15173	Concha meretricis seu cyclinae	NA	NA	NA				TCMID*
NPO28929	Penicillium jensenii	Species	Aspergillaceae	Eukaryota				UNPD*
NPO27982	Brevoortia tyrannus	Species	Clupeidae	Eukaryota				UNPD*
NPO28340	Coleus rehneltianus	Species	Lamiaceae	Eukaryota				UNPD*
NPO28908	Pelagomonas calceolata	Species	NA	Eukaryota				UNPD*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota				PMID[18633173]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			PMID[18633173]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			PMID[14643447]

Biological Activity

Activity Type	# Activity
EC50	3
ED50	1
IC50	5
LD50	1
Others	27
Potency	31

Activity Type	# Activity
Cell Line	23
Individual Protein	29
Organism	2
Others	13
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Activity	=	1.2		15664804
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	37000	nM	17420205
NPT2	Others	Unspecified		Activity	=	15	%	17535898
NPT2	Others	Unspecified		Activity	=	65	%	17535898
NPT2	Others	Unspecified		Ratio IC50	=	0.7		11421736
NPT325	Individual Protein	Cyclooxygenase-2	Ovis aries	IC50	=	9800	nM	11421736
NPT1665	Individual Protein	Cyclooxygenase-1	Bos taurus	IC50	=	15000	nM	11421736
NPT137	Cell Line	L1210	Mus musculus	IC50	=	13	nM	18508273
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Activity	=	12.4	%	16643058
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	33200	nM	16643058
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Activity	=	98.2	%	16643058
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	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	=	79432.8	nM	PubChem BioAssay data set
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		2818.4	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		7079.5	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	90.3	%	20153203
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	87.6	%	20153203
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	2.1	%	20153203
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	1.8	%	20153203
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	7.6	%	20153203
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	10.7	%	20153203
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		3380.8	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT113	Cell Line	RAW264.7	Mus musculus	LD50	>	0.01	nM	21903399
NPT2	Others	Unspecified		Potency		2279.4	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		33498.3	nM	PubChem BioAssay data set
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT869	Individual Protein	Free fatty acid receptor 1	Homo sapiens	EC50	=	36000	nM	24900539
NPT2	Others	Unspecified		Potency		29855.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		20596.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT4030	Individual Protein	Oxoeicosanoid receptor 1	Homo sapiens	IC50	=	2000	nM	24351031
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	5.6	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	1.9	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	92.5	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	2.4	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	1.1	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	96.5	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	2.9	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	2.6	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	94.5	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	16.2	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	33	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	50.8	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	17.5	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	33.8	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	48.7	%	24556504
NPT2	Others	Unspecified		Potency		21313.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	ED50	=	0.05	nM	24959987
NPT869	Individual Protein	Free fatty acid receptor 1	Homo sapiens	EC50	=	11700	nM	27326330

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 NPC270796 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	38
0.1-0.2	3326
0.2-0.3	14671
0.3-0.4	7819
0.4-0.5	3839
0.5-0.6	899
0.6-0.7	220
0.7-0.8	55
0.8-0.85	19
0.85-0.9	1
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9091	High Similarity	NPC91495
0.907	High Similarity	NPC117572
0.8696	High Similarity	NPC59051
0.8478	Intermediate Similarity	NPC5413
0.8478	Intermediate Similarity	NPC149821
0.8333	Intermediate Similarity	NPC92114
0.8261	Intermediate Similarity	NPC207292
0.8163	Intermediate Similarity	NPC70387
0.8163	Intermediate Similarity	NPC321062
0.8125	Intermediate Similarity	NPC48162
0.8043	Intermediate Similarity	NPC42304
0.8	Intermediate Similarity	NPC154245
0.8	Intermediate Similarity	NPC87564
0.8	Intermediate Similarity	NPC261831
0.8	Intermediate Similarity	NPC88966
0.8	Intermediate Similarity	NPC32467
0.8	Intermediate Similarity	NPC6095
0.8	Intermediate Similarity	NPC25417
0.8	Intermediate Similarity	NPC424
0.8	Intermediate Similarity	NPC290563
0.8	Intermediate Similarity	NPC85813
0.8	Intermediate Similarity	NPC281972
0.7959	Intermediate Similarity	NPC477779
0.78	Intermediate Similarity	NPC139029
0.78	Intermediate Similarity	NPC294548
0.78	Intermediate Similarity	NPC36061
0.78	Intermediate Similarity	NPC1813
0.7755	Intermediate Similarity	NPC178586
0.7755	Intermediate Similarity	NPC284212
0.7755	Intermediate Similarity	NPC477777
0.7755	Intermediate Similarity	NPC28205
0.7692	Intermediate Similarity	NPC477201
0.7692	Intermediate Similarity	NPC18951
0.7647	Intermediate Similarity	NPC322461
0.76	Intermediate Similarity	NPC129458
0.76	Intermediate Similarity	NPC281245
0.76	Intermediate Similarity	NPC303765
0.7547	Intermediate Similarity	NPC323597
0.7547	Intermediate Similarity	NPC323498
0.7547	Intermediate Similarity	NPC323436
0.7547	Intermediate Similarity	NPC211752
0.75	Intermediate Similarity	NPC274290
0.75	Intermediate Similarity	NPC473863
0.7451	Intermediate Similarity	NPC225066
0.7451	Intermediate Similarity	NPC10081
0.74	Intermediate Similarity	NPC262968
0.7358	Intermediate Similarity	NPC187777
0.7358	Intermediate Similarity	NPC325977
0.7358	Intermediate Similarity	NPC327388
0.7358	Intermediate Similarity	NPC179764
0.7308	Intermediate Similarity	NPC137538
0.7292	Intermediate Similarity	NPC308331
0.7273	Intermediate Similarity	NPC106851
0.7273	Intermediate Similarity	NPC329249
0.7273	Intermediate Similarity	NPC322002
0.7273	Intermediate Similarity	NPC274927
0.7273	Intermediate Similarity	NPC322186
0.7222	Intermediate Similarity	NPC225929
0.72	Intermediate Similarity	NPC224227
0.717	Intermediate Similarity	NPC52264
0.717	Intermediate Similarity	NPC54766
0.717	Intermediate Similarity	NPC45626
0.7143	Intermediate Similarity	NPC328311
0.7143	Intermediate Similarity	NPC81896
0.7143	Intermediate Similarity	NPC327112
0.7143	Intermediate Similarity	NPC243532
0.7143	Intermediate Similarity	NPC321919
0.7115	Intermediate Similarity	NPC309606
0.7115	Intermediate Similarity	NPC139545
0.7115	Intermediate Similarity	NPC39633
0.7111	Intermediate Similarity	NPC123357
0.7091	Intermediate Similarity	NPC329819
0.7059	Intermediate Similarity	NPC43053
0.7018	Intermediate Similarity	NPC201939
0.7018	Intermediate Similarity	NPC321838
0.7018	Intermediate Similarity	NPC328776
0.7018	Intermediate Similarity	NPC320305
0.6981	Remote Similarity	NPC474127
0.6964	Remote Similarity	NPC329550
0.6957	Remote Similarity	NPC221250
0.6939	Remote Similarity	NPC477776
0.6939	Remote Similarity	NPC87137
0.6909	Remote Similarity	NPC283502
0.6875	Remote Similarity	NPC6963
0.6875	Remote Similarity	NPC304079
0.6863	Remote Similarity	NPC225974
0.6852	Remote Similarity	NPC28779
0.6852	Remote Similarity	NPC128061
0.6852	Remote Similarity	NPC67367
0.6852	Remote Similarity	NPC200845
0.6852	Remote Similarity	NPC10316
0.6852	Remote Similarity	NPC228473
0.6852	Remote Similarity	NPC223677
0.6842	Remote Similarity	NPC251042
0.6842	Remote Similarity	NPC122521
0.6842	Remote Similarity	NPC174447
0.6842	Remote Similarity	NPC235242
0.6809	Remote Similarity	NPC187922
0.68	Remote Similarity	NPC180534
0.6792	Remote Similarity	NPC284224
0.6786	Remote Similarity	NPC267817
0.6786	Remote Similarity	NPC254095
0.6786	Remote Similarity	NPC325734
0.678	Remote Similarity	NPC68343
0.678	Remote Similarity	NPC476658
0.678	Remote Similarity	NPC328089
0.6739	Remote Similarity	NPC8270
0.6731	Remote Similarity	NPC477458
0.6724	Remote Similarity	NPC125312
0.6724	Remote Similarity	NPC40082
0.6724	Remote Similarity	NPC174560
0.6667	Remote Similarity	NPC136164
0.6667	Remote Similarity	NPC155880
0.6667	Remote Similarity	NPC476654
0.6667	Remote Similarity	NPC300121
0.6667	Remote Similarity	NPC476655
0.6667	Remote Similarity	NPC318306
0.6667	Remote Similarity	NPC180840
0.6667	Remote Similarity	NPC318420
0.6667	Remote Similarity	NPC255863
0.6667	Remote Similarity	NPC92863
0.6667	Remote Similarity	NPC323045
0.6667	Remote Similarity	NPC320642
0.6667	Remote Similarity	NPC317881
0.6667	Remote Similarity	NPC226511
0.6667	Remote Similarity	NPC245947
0.6667	Remote Similarity	NPC163345
0.6667	Remote Similarity	NPC267110
0.6667	Remote Similarity	NPC207815
0.6667	Remote Similarity	NPC476657
0.6667	Remote Similarity	NPC87394
0.6667	Remote Similarity	NPC326268
0.6667	Remote Similarity	NPC40434
0.6667	Remote Similarity	NPC477778
0.6667	Remote Similarity	NPC34873
0.6667	Remote Similarity	NPC135698
0.661	Remote Similarity	NPC322457
0.6607	Remote Similarity	NPC293437
0.6607	Remote Similarity	NPC249850
0.6607	Remote Similarity	NPC472445
0.6604	Remote Similarity	NPC151919
0.6604	Remote Similarity	NPC18357
0.6557	Remote Similarity	NPC478101
0.6557	Remote Similarity	NPC476656
0.6557	Remote Similarity	NPC476659
0.6545	Remote Similarity	NPC477984
0.6545	Remote Similarity	NPC474672
0.6538	Remote Similarity	NPC27264
0.6538	Remote Similarity	NPC221467
0.65	Remote Similarity	NPC470320
0.6491	Remote Similarity	NPC471619
0.6491	Remote Similarity	NPC34416
0.6491	Remote Similarity	NPC223679
0.6481	Remote Similarity	NPC477781
0.6481	Remote Similarity	NPC477780
0.6481	Remote Similarity	NPC71761
0.6481	Remote Similarity	NPC217188
0.6458	Remote Similarity	NPC57923
0.6452	Remote Similarity	NPC478100
0.6452	Remote Similarity	NPC271921
0.6452	Remote Similarity	NPC99619
0.6452	Remote Similarity	NPC478097
0.6452	Remote Similarity	NPC22101
0.6452	Remote Similarity	NPC330426
0.6452	Remote Similarity	NPC26500
0.6452	Remote Similarity	NPC104537
0.6452	Remote Similarity	NPC127091
0.6452	Remote Similarity	NPC49863
0.6452	Remote Similarity	NPC148192
0.6444	Remote Similarity	NPC185839
0.6441	Remote Similarity	NPC113293
0.6441	Remote Similarity	NPC273614
0.6429	Remote Similarity	NPC324224
0.6429	Remote Similarity	NPC472808
0.6415	Remote Similarity	NPC470412
0.6415	Remote Similarity	NPC148056
0.6415	Remote Similarity	NPC470410
0.64	Remote Similarity	NPC140501
0.64	Remote Similarity	NPC76976
0.6393	Remote Similarity	NPC478099
0.6393	Remote Similarity	NPC478098
0.6379	Remote Similarity	NPC222852
0.6379	Remote Similarity	NPC82465
0.6349	Remote Similarity	NPC324981
0.6349	Remote Similarity	NPC48218
0.6349	Remote Similarity	NPC141481
0.6349	Remote Similarity	NPC209327
0.6349	Remote Similarity	NPC473559
0.6349	Remote Similarity	NPC273508
0.6346	Remote Similarity	NPC15912
0.6333	Remote Similarity	NPC68110
0.6333	Remote Similarity	NPC316674
0.6327	Remote Similarity	NPC116934
0.6316	Remote Similarity	NPC135863
0.6316	Remote Similarity	NPC44542
0.6316	Remote Similarity	NPC268185
0.6316	Remote Similarity	NPC294938
0.6316	Remote Similarity	NPC129150
0.6296	Remote Similarity	NPC170167
0.6296	Remote Similarity	NPC216407

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC270796 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	52
0.1-0.2	3636
0.2-0.3	4049
0.3-0.4	1078
0.4-0.5	268
0.5-0.6	53
0.6-0.7	6
0.7-0.8	9
0.8-0.85	7
0.85-0.9	0
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD5326	Phase 3
0.9524	High Similarity	NPD39	Approved
0.907	High Similarity	NPD4222	Approved
0.8478	Intermediate Similarity	NPD3173	Approved
0.8409	Intermediate Similarity	NPD6097	Approved
0.8409	Intermediate Similarity	NPD6096	Approved
0.8	Intermediate Similarity	NPD4266	Approved
0.8	Intermediate Similarity	NPD3194	Approved
0.8	Intermediate Similarity	NPD3195	Phase 2
0.8	Intermediate Similarity	NPD3196	Approved
0.7872	Intermediate Similarity	NPD5343	Approved
0.7826	Intermediate Similarity	NPD3174	Discontinued
0.78	Intermediate Similarity	NPD3172	Approved
0.7407	Intermediate Similarity	NPD6109	Phase 1
0.74	Intermediate Similarity	NPD28	Approved
0.74	Intermediate Similarity	NPD29	Approved
0.7143	Intermediate Similarity	NPD4246	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6927	Phase 3
0.7	Intermediate Similarity	NPD4220	Pre-registration
0.6889	Remote Similarity	NPD5783	Phase 3
0.68	Remote Similarity	NPD622	Approved
0.678	Remote Similarity	NPD3197	Phase 1
0.6667	Remote Similarity	NPD9411	Phase 1
0.6452	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.64	Remote Similarity	NPD4265	Approved
0.5645	Remote Similarity	NPD4191	Approved
0.5645	Remote Similarity	NPD4194	Approved
0.5645	Remote Similarity	NPD4193	Approved
0.5645	Remote Similarity	NPD4192	Approved
0.56	Remote Similarity	NPD2270	Approved

Structure

CID270796 OpenBabel06191716072D 24 23 0 0 0 0 0 0 0 0999 V2000 4.3301 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 -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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -1.7321 -1.0000 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 0.0000 -1.0000 0.0000 C 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 2 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 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	445580
ChEMBL	CHEMBL367149
ZINC

Physicochemical Properties

Molecular Weight:	328.24
ALogP:	2.9327
MLogP:	3.66
XLogP:	8.833
# Rotatable Bonds:	16
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	24

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