NPASS Natural Product

Natural Product: NPC473151

Natural Product ID:	NPC473151
Common Name:	(3R,4R,4As,8S)-4-(Buta-1,3-Dien-2-Yl)-8-(3-Methylbut-2-Enyl)-6-Oxo-3,4,4A,5,6,8-Hexahydropyrano[3,4-C]Pyran-3-Yl Acetate
IUPAC Name:	[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
Synonyms:
Molecular Formula:	C19H24O5
Standard InCHIKey:	VJHRYODKPASJPU-TWKWOARYSA-N
Standard InCHI:	InChI=1S/C19H24O5/c1-6-12(4)18-14-9-17(21)24-16(8-7-11(2)3)15(14)10-22-19(18)23-13(5)20/h6-7,10,14,16,18-19H,1,4,8-9H2,2-3,5H3/t14-,16+,18+,19-/m1/s1
Canonical SMILES:	C=CC(=C)[C@@H]1[C@H](OC=C2[C@H]1CC(=O)O[C@H]2CC=C(C)C)OC(=O)C
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
NPO32852	cespitularia sp.	Species	Xeniidae	Eukaryota		Okinawan soft coral		PMID[26351041]

Biological Activity

Activity Type	# Activity
IC50	1
Others	6

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	15.93	ug/ml	10785421
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	6.58	ug/ml	PubChem BioAssay data set
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	12.44	ug/ml	PubChem BioAssay data set
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	37.1	ug/ml	PubChem BioAssay data set
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	20.66	ug/ml	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	6040	nM	13678413
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	31.77	ug/ml	PubChem BioAssay data set

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 NPC473151 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	133
0.1-0.2	741
0.2-0.3	2778
0.3-0.4	5501
0.4-0.5	11913
0.5-0.6	6646
0.6-0.7	2935
0.7-0.8	241
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9639	High Similarity	NPC74139
0.7872	Intermediate Similarity	NPC61201
0.7816	Intermediate Similarity	NPC323472
0.7812	Intermediate Similarity	NPC311166
0.7802	Intermediate Similarity	NPC471480
0.7727	Intermediate Similarity	NPC475946
0.7634	Intermediate Similarity	NPC233997
0.7624	Intermediate Similarity	NPC469869
0.7624	Intermediate Similarity	NPC307846
0.7624	Intermediate Similarity	NPC305157
0.7604	Intermediate Similarity	NPC88507
0.76	Intermediate Similarity	NPC195510
0.76	Intermediate Similarity	NPC13171
0.7579	Intermediate Similarity	NPC470379
0.7579	Intermediate Similarity	NPC470373
0.7551	Intermediate Similarity	NPC472290
0.7529	Intermediate Similarity	NPC135703
0.7528	Intermediate Similarity	NPC474510
0.75	Intermediate Similarity	NPC474369
0.75	Intermediate Similarity	NPC474899
0.75	Intermediate Similarity	NPC474341
0.75	Intermediate Similarity	NPC474547
0.75	Intermediate Similarity	NPC474912
0.75	Intermediate Similarity	NPC476049
0.7474	Intermediate Similarity	NPC117596
0.7473	Intermediate Similarity	NPC170377
0.7449	Intermediate Similarity	NPC112654
0.7426	Intermediate Similarity	NPC35185
0.7426	Intermediate Similarity	NPC177013
0.7426	Intermediate Similarity	NPC474730
0.7426	Intermediate Similarity	NPC4899
0.7423	Intermediate Similarity	NPC71589
0.7419	Intermediate Similarity	NPC116575
0.7404	Intermediate Similarity	NPC473807
0.74	Intermediate Similarity	NPC255677
0.74	Intermediate Similarity	NPC306344
0.74	Intermediate Similarity	NPC22149
0.7396	Intermediate Similarity	NPC472124
0.7396	Intermediate Similarity	NPC472126
0.7396	Intermediate Similarity	NPC472125
0.7379	Intermediate Similarity	NPC170432
0.7374	Intermediate Similarity	NPC472188
0.7363	Intermediate Similarity	NPC10080
0.7363	Intermediate Similarity	NPC475936
0.7363	Intermediate Similarity	NPC123908
0.7353	Intermediate Similarity	NPC132395
0.7353	Intermediate Similarity	NPC475928
0.7353	Intermediate Similarity	NPC471365
0.7353	Intermediate Similarity	NPC471364
0.7353	Intermediate Similarity	NPC37240
0.7347	Intermediate Similarity	NPC291709
0.7347	Intermediate Similarity	NPC241407
0.7347	Intermediate Similarity	NPC170204
0.7347	Intermediate Similarity	NPC272050
0.734	Intermediate Similarity	NPC316138
0.734	Intermediate Similarity	NPC86005
0.734	Intermediate Similarity	NPC313658
0.7327	Intermediate Similarity	NPC298255
0.7327	Intermediate Similarity	NPC28304
0.732	Intermediate Similarity	NPC471571
0.732	Intermediate Similarity	NPC320089
0.7312	Intermediate Similarity	NPC197903
0.7312	Intermediate Similarity	NPC99395
0.7308	Intermediate Similarity	NPC80338
0.7308	Intermediate Similarity	NPC148270
0.7308	Intermediate Similarity	NPC197813
0.73	Intermediate Similarity	NPC473307
0.73	Intermediate Similarity	NPC318917
0.73	Intermediate Similarity	NPC471366
0.73	Intermediate Similarity	NPC476800
0.73	Intermediate Similarity	NPC279561
0.73	Intermediate Similarity	NPC472186
0.7292	Intermediate Similarity	NPC120021
0.7292	Intermediate Similarity	NPC216826
0.7292	Intermediate Similarity	NPC65665
0.7292	Intermediate Similarity	NPC6414
0.7292	Intermediate Similarity	NPC80875
0.7292	Intermediate Similarity	NPC270908
0.7292	Intermediate Similarity	NPC231710
0.7292	Intermediate Similarity	NPC470573
0.7292	Intermediate Similarity	NPC327183
0.7292	Intermediate Similarity	NPC303451
0.7292	Intermediate Similarity	NPC328935
0.7292	Intermediate Similarity	NPC307699
0.7283	Intermediate Similarity	NPC475842
0.7283	Intermediate Similarity	NPC272814
0.7283	Intermediate Similarity	NPC53867
0.7282	Intermediate Similarity	NPC474898
0.7273	Intermediate Similarity	NPC161293
0.7273	Intermediate Similarity	NPC54731
0.7264	Intermediate Similarity	NPC83005
0.7255	Intermediate Similarity	NPC106668
0.7255	Intermediate Similarity	NPC310804
0.7255	Intermediate Similarity	NPC222062
0.7255	Intermediate Similarity	NPC261117
0.7238	Intermediate Similarity	NPC475960
0.7234	Intermediate Similarity	NPC122502
0.7234	Intermediate Similarity	NPC284902
0.7234	Intermediate Similarity	NPC220478
0.7234	Intermediate Similarity	NPC198314
0.7234	Intermediate Similarity	NPC234038
0.7228	Intermediate Similarity	NPC473545
0.7228	Intermediate Similarity	NPC469871
0.7228	Intermediate Similarity	NPC472187
0.7228	Intermediate Similarity	NPC469870
0.7228	Intermediate Similarity	NPC473204
0.7222	Intermediate Similarity	NPC321728
0.7216	Intermediate Similarity	NPC472197
0.7212	Intermediate Similarity	NPC252296
0.7212	Intermediate Similarity	NPC41681
0.7204	Intermediate Similarity	NPC474776
0.7204	Intermediate Similarity	NPC14575
0.7204	Intermediate Similarity	NPC196487
0.72	Intermediate Similarity	NPC153559
0.7191	Intermediate Similarity	NPC107668
0.7188	Intermediate Similarity	NPC115179
0.7188	Intermediate Similarity	NPC212598
0.7188	Intermediate Similarity	NPC106040
0.7188	Intermediate Similarity	NPC256902
0.7188	Intermediate Similarity	NPC118193
0.7184	Intermediate Similarity	NPC284929
0.7184	Intermediate Similarity	NPC197541
0.7184	Intermediate Similarity	NPC267869
0.7184	Intermediate Similarity	NPC234304
0.7184	Intermediate Similarity	NPC118761
0.7184	Intermediate Similarity	NPC27687
0.7172	Intermediate Similarity	NPC473369
0.7172	Intermediate Similarity	NPC472189
0.7172	Intermediate Similarity	NPC471362
0.7172	Intermediate Similarity	NPC471372
0.717	Intermediate Similarity	NPC112457
0.7159	Intermediate Similarity	NPC255060
0.7159	Intermediate Similarity	NPC475861
0.7159	Intermediate Similarity	NPC324762
0.7158	Intermediate Similarity	NPC475703
0.7158	Intermediate Similarity	NPC477959
0.7158	Intermediate Similarity	NPC231889
0.7157	Intermediate Similarity	NPC3488
0.7157	Intermediate Similarity	NPC287539
0.7143	Intermediate Similarity	NPC233377
0.7143	Intermediate Similarity	NPC254538
0.7143	Intermediate Similarity	NPC474285
0.7143	Intermediate Similarity	NPC190008
0.7143	Intermediate Similarity	NPC184512
0.7129	Intermediate Similarity	NPC90819
0.7129	Intermediate Similarity	NPC151093
0.7129	Intermediate Similarity	NPC472015
0.7129	Intermediate Similarity	NPC124181
0.7115	Intermediate Similarity	NPC476763
0.7115	Intermediate Similarity	NPC476001
0.7115	Intermediate Similarity	NPC476764
0.7115	Intermediate Similarity	NPC86095
0.7113	Intermediate Similarity	NPC62815
0.7113	Intermediate Similarity	NPC469372
0.7103	Intermediate Similarity	NPC193741
0.71	Intermediate Similarity	NPC180722
0.71	Intermediate Similarity	NPC171598
0.71	Intermediate Similarity	NPC195645
0.71	Intermediate Similarity	NPC165332
0.71	Intermediate Similarity	NPC241911
0.71	Intermediate Similarity	NPC306041
0.7097	Intermediate Similarity	NPC11620
0.7097	Intermediate Similarity	NPC318468
0.7097	Intermediate Similarity	NPC170286
0.7087	Intermediate Similarity	NPC238397
0.7087	Intermediate Similarity	NPC235369
0.7087	Intermediate Similarity	NPC471599
0.7087	Intermediate Similarity	NPC250545
0.7087	Intermediate Similarity	NPC471363
0.7083	Intermediate Similarity	NPC471058
0.7083	Intermediate Similarity	NPC202672
0.7083	Intermediate Similarity	NPC196407
0.7083	Intermediate Similarity	NPC471057
0.708	Intermediate Similarity	NPC170880
0.7079	Intermediate Similarity	NPC239127
0.7079	Intermediate Similarity	NPC110461
0.7079	Intermediate Similarity	NPC12740
0.7071	Intermediate Similarity	NPC475572
0.7065	Intermediate Similarity	NPC79277
0.7065	Intermediate Similarity	NPC475481
0.7065	Intermediate Similarity	NPC47635
0.7064	Intermediate Similarity	NPC75167
0.7064	Intermediate Similarity	NPC311592
0.7059	Intermediate Similarity	NPC469402
0.7059	Intermediate Similarity	NPC244878
0.7059	Intermediate Similarity	NPC473146
0.7059	Intermediate Similarity	NPC475053
0.7053	Intermediate Similarity	NPC469676
0.7053	Intermediate Similarity	NPC244174
0.7053	Intermediate Similarity	NPC164393
0.7053	Intermediate Similarity	NPC186332
0.7053	Intermediate Similarity	NPC47220
0.7048	Intermediate Similarity	NPC476760
0.7048	Intermediate Similarity	NPC127235
0.7048	Intermediate Similarity	NPC476761
0.7048	Intermediate Similarity	NPC478208
0.7048	Intermediate Similarity	NPC153095
0.7048	Intermediate Similarity	NPC476738
0.7048	Intermediate Similarity	NPC127609
0.7048	Intermediate Similarity	NPC476762

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473151 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	146
0.1-0.2	1076
0.2-0.3	3563
0.3-0.4	2822
0.4-0.5	1084
0.5-0.6	391
0.6-0.7	73
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7143	Intermediate Similarity	NPD5778	Approved
0.7143	Intermediate Similarity	NPD5779	Approved
0.71	Intermediate Similarity	NPD7839	Suspended
0.708	Intermediate Similarity	NPD8513	Phase 3
0.701	Intermediate Similarity	NPD6101	Approved
0.701	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD46	Approved
0.6939	Remote Similarity	NPD6698	Approved
0.693	Remote Similarity	NPD8516	Approved
0.693	Remote Similarity	NPD8515	Approved
0.693	Remote Similarity	NPD8517	Approved
0.6916	Remote Similarity	NPD6686	Approved
0.6869	Remote Similarity	NPD6411	Approved
0.6869	Remote Similarity	NPD7983	Approved
0.6778	Remote Similarity	NPD8039	Approved
0.6737	Remote Similarity	NPD7154	Phase 3
0.6727	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6053	Discontinued
0.6632	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6531	Remote Similarity	NPD6422	Discontinued
0.6531	Remote Similarity	NPD4249	Approved
0.6525	Remote Similarity	NPD7830	Approved
0.6525	Remote Similarity	NPD7829	Approved
0.65	Remote Similarity	NPD1695	Approved
0.6496	Remote Similarity	NPD8444	Approved
0.6465	Remote Similarity	NPD4250	Approved
0.6465	Remote Similarity	NPD4251	Approved
0.6458	Remote Similarity	NPD6435	Approved
0.6429	Remote Similarity	NPD1694	Approved
0.6417	Remote Similarity	NPD8451	Approved
0.6408	Remote Similarity	NPD5282	Discontinued
0.6392	Remote Similarity	NPD5362	Discontinued
0.6379	Remote Similarity	NPD7641	Discontinued
0.6364	Remote Similarity	NPD5786	Approved
0.6364	Remote Similarity	NPD8074	Phase 3
0.6364	Remote Similarity	NPD8448	Approved
0.6346	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6327	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD5209	Approved
0.6281	Remote Similarity	NPD7507	Approved
0.6275	Remote Similarity	NPD7838	Discovery
0.625	Remote Similarity	NPD5368	Approved
0.6218	Remote Similarity	NPD7503	Approved
0.6216	Remote Similarity	NPD6412	Phase 2
0.6214	Remote Similarity	NPD7637	Suspended
0.621	Remote Similarity	NPD8390	Approved
0.621	Remote Similarity	NPD8392	Approved
0.621	Remote Similarity	NPD8391	Approved
0.6198	Remote Similarity	NPD8299	Approved
0.6198	Remote Similarity	NPD8342	Approved
0.6198	Remote Similarity	NPD8340	Approved
0.6198	Remote Similarity	NPD8341	Approved
0.6186	Remote Similarity	NPD5369	Approved
0.6168	Remote Similarity	NPD7638	Approved
0.6154	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6139	Remote Similarity	NPD3573	Approved
0.6136	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD7319	Approved
0.6126	Remote Similarity	NPD6008	Approved
0.6122	Remote Similarity	NPD4270	Approved
0.6122	Remote Similarity	NPD4269	Approved
0.6117	Remote Similarity	NPD5785	Approved
0.6116	Remote Similarity	NPD7642	Approved
0.6111	Remote Similarity	NPD7639	Approved
0.6111	Remote Similarity	NPD7640	Approved
0.6082	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.604	Remote Similarity	NPD5330	Approved
0.604	Remote Similarity	NPD7334	Approved
0.604	Remote Similarity	NPD6409	Approved
0.604	Remote Similarity	NPD7521	Approved
0.604	Remote Similarity	NPD7146	Approved
0.604	Remote Similarity	NPD6684	Approved
0.6034	Remote Similarity	NPD8133	Approved
0.6017	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6399	Phase 3
0.5984	Remote Similarity	NPD8328	Phase 3
0.5965	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5963	Remote Similarity	NPD6648	Approved
0.595	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD5363	Approved
0.5941	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD4756	Discovery
0.5929	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD6672	Approved
0.5922	Remote Similarity	NPD5737	Approved
0.5922	Remote Similarity	NPD6903	Approved
0.5922	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5918	Remote Similarity	NPD4821	Approved
0.5918	Remote Similarity	NPD4820	Approved
0.5918	Remote Similarity	NPD4252	Approved
0.5918	Remote Similarity	NPD4819	Approved
0.5918	Remote Similarity	NPD4822	Approved
0.5906	Remote Similarity	NPD7260	Phase 2
0.5905	Remote Similarity	NPD5693	Phase 1
0.5902	Remote Similarity	NPD8080	Discontinued
0.59	Remote Similarity	NPD5332	Approved
0.59	Remote Similarity	NPD5331	Approved
0.5893	Remote Similarity	NPD5909	Discontinued
0.5882	Remote Similarity	NPD6009	Approved
0.5877	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5876	Remote Similarity	NPD4268	Approved
0.5876	Remote Similarity	NPD4271	Approved
0.5859	Remote Similarity	NPD4790	Discontinued
0.5859	Remote Similarity	NPD1779	Approved
0.5859	Remote Similarity	NPD1780	Approved
0.5843	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD6882	Approved
0.5802	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD7736	Approved
0.5794	Remote Similarity	NPD7748	Approved
0.5794	Remote Similarity	NPD7900	Approved
0.5776	Remote Similarity	NPD6371	Approved
0.5776	Remote Similarity	NPD2067	Discontinued
0.5772	Remote Similarity	NPD6370	Approved
0.5766	Remote Similarity	NPD5344	Discontinued
0.5755	Remote Similarity	NPD5694	Approved
0.5743	Remote Similarity	NPD6110	Phase 1
0.5727	Remote Similarity	NPD4225	Approved
0.5714	Remote Similarity	NPD7331	Phase 2
0.5714	Remote Similarity	NPD8293	Discontinued
0.5714	Remote Similarity	NPD6051	Approved
0.5714	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.5703	Remote Similarity	NPD6914	Discontinued
0.5702	Remote Similarity	NPD5048	Discontinued
0.5702	Remote Similarity	NPD7328	Approved
0.5702	Remote Similarity	NPD7327	Approved
0.5691	Remote Similarity	NPD8033	Approved
0.5688	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD3668	Phase 3
0.568	Remote Similarity	NPD7492	Approved
0.5669	Remote Similarity	NPD8336	Approved
0.5669	Remote Similarity	NPD8337	Approved
0.566	Remote Similarity	NPD3672	Approved
0.566	Remote Similarity	NPD5692	Phase 3
0.566	Remote Similarity	NPD3673	Approved
0.566	Remote Similarity	NPD5207	Approved
0.5656	Remote Similarity	NPD7516	Approved
0.5652	Remote Similarity	NPD5697	Approved
0.5652	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5644	Remote Similarity	NPD3667	Approved
0.5636	Remote Similarity	NPD7902	Approved
0.5635	Remote Similarity	NPD6616	Approved
0.563	Remote Similarity	NPD4632	Approved
0.562	Remote Similarity	NPD7500	Approved
0.562	Remote Similarity	NPD7115	Discovery
0.5615	Remote Similarity	NPD8338	Approved
0.561	Remote Similarity	NPD6054	Approved
0.561	Remote Similarity	NPD8294	Approved
0.561	Remote Similarity	NPD8377	Approved
0.5607	Remote Similarity	NPD7515	Phase 2
0.5607	Remote Similarity	NPD6050	Approved
0.5603	Remote Similarity	NPD6881	Approved
0.5603	Remote Similarity	NPD6899	Approved
0.5603	Remote Similarity	NPD6011	Approved
0.56	Remote Similarity	NPD7122	Discontinued
0.56	Remote Similarity	NPD4695	Discontinued

Structure

NPC473151 OpenBabel07101718322D 24 25 0 0 1 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 1.7321 -3.0000 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 0.0000 -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 2.5981 1.5000 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 0.8660 0.5000 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 0.8660 -2.5000 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 -1.0000 0.0000 C 0 0 2 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 2.5981 0.5000 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 22 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 9 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 8 1 6 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 12 1 6 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	76900355
ChEMBL	CHEMBL3622815
ZINC

Physicochemical Properties

Molecular Weight:	332.16
ALogP:	2.2322
MLogP:	3
XLogP:	3.095
# Rotatable Bonds:	9
Polar Surface Area:	61.83
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	24

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