NPASS Natural Product

Natural Product: NPC472525

Natural Product ID:	NPC472525
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C18H24O6
Standard InCHIKey:	VLSPUKODWJUOMJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H24O6/c1-6-23-18(2,3)15(19)9-12-14(22-5)10-13(21-4)11-7-8-16(20)24-17(11)12/h7-8,10,15,19H,6,9H2,1-5H3
Canonical SMILES:	CCOC(C(Cc1c(OC)cc(c2c1oc(=O)cc2)OC)O)(C)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
NPO33003	murraya alata	Species	Rutaceae	Eukaryota	Leaves			PMID[25621853]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	31900	nM	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 NPC472525 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	210
0.1-0.2	967
0.2-0.3	2246
0.3-0.4	5265
0.4-0.5	7806
0.5-0.6	3139
0.6-0.7	4436
0.7-0.8	6101
0.8-0.85	505
0.85-0.9	108
0.9-0.95	77
0.95-1	29

Similarity Score	Similarity Level	Natural Product ID
0.9922	High Similarity	NPC213173
0.9922	High Similarity	NPC224475
0.9922	High Similarity	NPC180716
0.9846	High Similarity	NPC155963
0.9771	High Similarity	NPC151946
0.9769	High Similarity	NPC38099
0.9769	High Similarity	NPC26954
0.9767	High Similarity	NPC62366
0.9697	High Similarity	NPC312881
0.9695	High Similarity	NPC232246
0.9695	High Similarity	NPC153818
0.9624	High Similarity	NPC195357
0.9624	High Similarity	NPC152771
0.9624	High Similarity	NPC287286
0.9621	High Similarity	NPC279573
0.9618	High Similarity	NPC188380
0.9618	High Similarity	NPC224543
0.9618	High Similarity	NPC78746
0.9615	High Similarity	NPC204353
0.9615	High Similarity	NPC50896
0.9615	High Similarity	NPC326600
0.9545	High Similarity	NPC281014
0.9545	High Similarity	NPC184861
0.9545	High Similarity	NPC225106
0.9545	High Similarity	NPC294456
0.9545	High Similarity	NPC212124
0.9542	High Similarity	NPC33986
0.9538	High Similarity	NPC31849
0.9535	High Similarity	NPC29734
0.9474	High Similarity	NPC211110
0.9466	High Similarity	NPC253574
0.9466	High Similarity	NPC98179
0.9457	High Similarity	NPC113098
0.9389	High Similarity	NPC471910
0.9389	High Similarity	NPC318400
0.9389	High Similarity	NPC207002
0.9389	High Similarity	NPC133956
0.9389	High Similarity	NPC296624
0.9389	High Similarity	NPC167111
0.9385	High Similarity	NPC272650
0.9385	High Similarity	NPC267336
0.9343	High Similarity	NPC85624
0.9343	High Similarity	NPC469701
0.9318	High Similarity	NPC287182
0.9318	High Similarity	NPC260265
0.9318	High Similarity	NPC55149
0.9318	High Similarity	NPC198381
0.9318	High Similarity	NPC84894
0.9318	High Similarity	NPC195343
0.9318	High Similarity	NPC100986
0.9318	High Similarity	NPC164269
0.9318	High Similarity	NPC74655
0.9318	High Similarity	NPC319859
0.9318	High Similarity	NPC267412
0.9318	High Similarity	NPC47163
0.9318	High Similarity	NPC166672
0.9318	High Similarity	NPC307412
0.9318	High Similarity	NPC18804
0.9318	High Similarity	NPC127888
0.9313	High Similarity	NPC14248
0.9313	High Similarity	NPC194277
0.9302	High Similarity	NPC185066
0.927	High Similarity	NPC471824
0.9248	High Similarity	NPC469675
0.9248	High Similarity	NPC471625
0.9248	High Similarity	NPC471909
0.9248	High Similarity	NPC281241
0.9248	High Similarity	NPC472424
0.9248	High Similarity	NPC86892
0.9242	High Similarity	NPC7526
0.9242	High Similarity	NPC222036
0.9242	High Similarity	NPC469449
0.9231	High Similarity	NPC168710
0.9209	High Similarity	NPC471764
0.9209	High Similarity	NPC87950
0.9209	High Similarity	NPC296377
0.9191	High Similarity	NPC279851
0.9191	High Similarity	NPC472520
0.9179	High Similarity	NPC471630
0.9179	High Similarity	NPC55615
0.9179	High Similarity	NPC160727
0.9179	High Similarity	NPC476455
0.9179	High Similarity	NPC283019
0.9179	High Similarity	NPC177281
0.9179	High Similarity	NPC128529
0.9179	High Similarity	NPC149320
0.916	High Similarity	NPC80170
0.9143	High Similarity	NPC169510
0.913	High Similarity	NPC471763
0.9111	High Similarity	NPC471069
0.9111	High Similarity	NPC471068
0.9098	High Similarity	NPC163557
0.9077	High Similarity	NPC121740
0.9077	High Similarity	NPC224774
0.9077	High Similarity	NPC258567
0.907	High Similarity	NPC471827
0.907	High Similarity	NPC471828
0.9051	High Similarity	NPC300611
0.9044	High Similarity	NPC471070
0.9044	High Similarity	NPC471072
0.9044	High Similarity	NPC471071
0.9037	High Similarity	NPC283331
0.9008	High Similarity	NPC199204
0.9008	High Similarity	NPC469453
0.9	High Similarity	NPC205361
0.9	High Similarity	NPC471826
0.8992	High Similarity	NPC73413
0.8992	High Similarity	NPC201667
0.8931	High Similarity	NPC243688
0.8931	High Similarity	NPC473993
0.8915	High Similarity	NPC273772
0.8915	High Similarity	NPC472518
0.8915	High Similarity	NPC109675
0.8881	High Similarity	NPC103116
0.8864	High Similarity	NPC472519
0.8855	High Similarity	NPC234109
0.8855	High Similarity	NPC188327
0.8846	High Similarity	NPC27671
0.8837	High Similarity	NPC248429
0.8837	High Similarity	NPC96286
0.8832	High Similarity	NPC131198
0.8815	High Similarity	NPC241165
0.8815	High Similarity	NPC1220
0.8815	High Similarity	NPC141822
0.8815	High Similarity	NPC291551
0.8815	High Similarity	NPC2363
0.8815	High Similarity	NPC469965
0.8815	High Similarity	NPC142563
0.8815	High Similarity	NPC205797
0.8786	High Similarity	NPC138212
0.8786	High Similarity	NPC119640
0.8786	High Similarity	NPC183646
0.8779	High Similarity	NPC202594
0.8779	High Similarity	NPC244495
0.8779	High Similarity	NPC232692
0.8779	High Similarity	NPC93219
0.8777	High Similarity	NPC215512
0.8777	High Similarity	NPC476442
0.8777	High Similarity	NPC138149
0.8769	High Similarity	NPC154176
0.8769	High Similarity	NPC290605
0.8769	High Similarity	NPC173350
0.8768	High Similarity	NPC144512
0.8768	High Similarity	NPC37428
0.8768	High Similarity	NPC137262
0.8768	High Similarity	NPC47040
0.8768	High Similarity	NPC43500
0.8768	High Similarity	NPC35501
0.8768	High Similarity	NPC278600
0.8768	High Similarity	NPC164148
0.876	High Similarity	NPC144418
0.8759	High Similarity	NPC470264
0.8759	High Similarity	NPC103409
0.875	High Similarity	NPC131950
0.8731	High Similarity	NPC32463
0.8723	High Similarity	NPC476457
0.8714	High Similarity	NPC93640
0.8714	High Similarity	NPC20631
0.8702	High Similarity	NPC291899
0.8702	High Similarity	NPC111347
0.8692	High Similarity	NPC150214
0.8686	High Similarity	NPC61499
0.8686	High Similarity	NPC472521
0.8682	High Similarity	NPC163200
0.8682	High Similarity	NPC180006
0.8682	High Similarity	NPC235190
0.8671	High Similarity	NPC476347
0.8671	High Similarity	NPC15577
0.8667	High Similarity	NPC103799
0.8667	High Similarity	NPC37009
0.8667	High Similarity	NPC250727
0.8667	High Similarity	NPC66430
0.8662	High Similarity	NPC476450
0.8662	High Similarity	NPC226722
0.8652	High Similarity	NPC229916
0.8647	High Similarity	NPC289316
0.8633	High Similarity	NPC270256
0.8626	High Similarity	NPC50720
0.8611	High Similarity	NPC187398
0.8611	High Similarity	NPC476348
0.8603	High Similarity	NPC19157
0.8603	High Similarity	NPC469956
0.8593	High Similarity	NPC19242
0.8582	High Similarity	NPC184053
0.8582	High Similarity	NPC293642
0.8582	High Similarity	NPC60704
0.8582	High Similarity	NPC139595
0.8571	High Similarity	NPC163248
0.8571	High Similarity	NPC256141
0.8561	High Similarity	NPC14697
0.855	High Similarity	NPC13007
0.855	High Similarity	NPC257188
0.854	High Similarity	NPC241341
0.854	High Similarity	NPC469955
0.854	High Similarity	NPC92805
0.854	High Similarity	NPC36437
0.854	High Similarity	NPC472522
0.854	High Similarity	NPC233018
0.854	High Similarity	NPC54503
0.854	High Similarity	NPC469952

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472525 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	212
0.1-0.2	798
0.2-0.3	1682
0.3-0.4	2572
0.4-0.5	1989
0.5-0.6	1105
0.6-0.7	597
0.7-0.8	197
0.8-0.85	6
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8815	High Similarity	NPD5124	Phase 1
0.8815	High Similarity	NPD5123	Clinical (unspecified phase)
0.8643	High Similarity	NPD1652	Phase 2
0.8473	Intermediate Similarity	NPD422	Phase 1
0.82	Intermediate Similarity	NPD6801	Discontinued
0.8176	Intermediate Similarity	NPD1653	Approved
0.8146	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8058	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD2424	Discontinued
0.7987	Intermediate Similarity	NPD7075	Discontinued
0.7947	Intermediate Similarity	NPD4380	Phase 2
0.7943	Intermediate Similarity	NPD1613	Approved
0.7943	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD6799	Approved
0.7857	Intermediate Similarity	NPD3027	Phase 3
0.7823	Intermediate Similarity	NPD4628	Phase 3
0.7817	Intermediate Similarity	NPD4060	Phase 1
0.7794	Intermediate Similarity	NPD1091	Approved
0.7786	Intermediate Similarity	NPD4908	Phase 1
0.7786	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD5844	Phase 1
0.7761	Intermediate Similarity	NPD1548	Phase 1
0.7756	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD8651	Approved
0.7748	Intermediate Similarity	NPD5403	Approved
0.7748	Intermediate Similarity	NPD920	Approved
0.7733	Intermediate Similarity	NPD5401	Approved
0.7733	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD6599	Discontinued
0.7703	Intermediate Similarity	NPD3750	Approved
0.7703	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD7819	Suspended
0.7677	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD6798	Discontinued
0.7676	Intermediate Similarity	NPD1296	Phase 2
0.7674	Intermediate Similarity	NPD2684	Approved
0.7671	Intermediate Similarity	NPD2796	Approved
0.7664	Intermediate Similarity	NPD1610	Phase 2
0.7662	Intermediate Similarity	NPD7411	Suspended
0.766	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD6355	Discontinued
0.7635	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD5402	Approved
0.7628	Intermediate Similarity	NPD3817	Phase 2
0.7619	Intermediate Similarity	NPD5762	Approved
0.7619	Intermediate Similarity	NPD5763	Approved
0.7603	Intermediate Similarity	NPD3748	Approved
0.7603	Intermediate Similarity	NPD7033	Discontinued
0.7597	Intermediate Similarity	NPD1358	Approved
0.7597	Intermediate Similarity	NPD290	Approved
0.7591	Intermediate Similarity	NPD3496	Discontinued
0.7589	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD7768	Phase 2
0.7576	Intermediate Similarity	NPD7843	Approved
0.7574	Intermediate Similarity	NPD5691	Approved
0.7571	Intermediate Similarity	NPD2797	Approved
0.7566	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD7157	Approved
0.7534	Intermediate Similarity	NPD4536	Approved
0.7534	Intermediate Similarity	NPD7097	Phase 1
0.7534	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD4538	Approved
0.7518	Intermediate Similarity	NPD4626	Approved
0.7517	Intermediate Similarity	NPD1243	Approved
0.7517	Intermediate Similarity	NPD4340	Discontinued
0.7517	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2415	Discontinued
0.7515	Intermediate Similarity	NPD6559	Discontinued
0.75	Intermediate Similarity	NPD6005	Phase 3
0.75	Intermediate Similarity	NPD3225	Approved
0.75	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6002	Phase 3
0.75	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6004	Phase 3
0.75	Intermediate Similarity	NPD6233	Phase 2
0.75	Intermediate Similarity	NPD1934	Approved
0.7483	Intermediate Similarity	NPD4625	Phase 3
0.7483	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5058	Phase 3
0.7467	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD8455	Phase 2
0.745	Intermediate Similarity	NPD1549	Phase 2
0.7444	Intermediate Similarity	NPD5535	Approved
0.7442	Intermediate Similarity	NPD9697	Approved
0.7432	Intermediate Similarity	NPD2935	Discontinued
0.7432	Intermediate Similarity	NPD1551	Phase 2
0.7431	Intermediate Similarity	NPD3268	Approved
0.7429	Intermediate Similarity	NPD4749	Approved
0.7385	Intermediate Similarity	NPD3134	Approved
0.7383	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD3818	Discontinued
0.7375	Intermediate Similarity	NPD919	Approved
0.7368	Intermediate Similarity	NPD6667	Approved
0.7368	Intermediate Similarity	NPD6666	Approved
0.7365	Intermediate Similarity	NPD1510	Phase 2
0.7365	Intermediate Similarity	NPD2799	Discontinued
0.7365	Intermediate Similarity	NPD5960	Phase 3
0.7365	Intermediate Similarity	NPD5588	Approved
0.7365	Intermediate Similarity	NPD7549	Discontinued
0.7365	Intermediate Similarity	NPD4308	Phase 3
0.7361	Intermediate Similarity	NPD7095	Approved
0.7342	Intermediate Similarity	NPD2801	Approved
0.7333	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD4140	Approved
0.731	Intermediate Similarity	NPD7985	Registered
0.731	Intermediate Similarity	NPD2313	Discontinued
0.7296	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD6832	Phase 2
0.7284	Intermediate Similarity	NPD7199	Phase 2
0.7278	Intermediate Similarity	NPD37	Approved
0.7278	Intermediate Similarity	NPD4433	Discontinued
0.7273	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2534	Approved
0.7273	Intermediate Similarity	NPD2533	Approved
0.7273	Intermediate Similarity	NPD2532	Approved
0.7267	Intermediate Similarity	NPD7266	Discontinued
0.7266	Intermediate Similarity	NPD1778	Approved
0.726	Intermediate Similarity	NPD4062	Phase 3
0.7256	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD6166	Phase 2
0.7256	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4965	Approved
0.725	Intermediate Similarity	NPD4966	Approved
0.725	Intermediate Similarity	NPD4967	Phase 2
0.725	Intermediate Similarity	NPD3882	Suspended
0.7246	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD9717	Approved
0.7233	Intermediate Similarity	NPD1465	Phase 2
0.723	Intermediate Similarity	NPD6653	Approved
0.7229	Intermediate Similarity	NPD7054	Approved
0.7222	Intermediate Similarity	NPD5494	Approved
0.7222	Intermediate Similarity	NPD2861	Phase 2
0.7211	Intermediate Similarity	NPD4307	Phase 2
0.7211	Intermediate Similarity	NPD1240	Approved
0.7208	Intermediate Similarity	NPD1511	Approved
0.7203	Intermediate Similarity	NPD3267	Approved
0.7203	Intermediate Similarity	NPD3266	Approved
0.72	Intermediate Similarity	NPD6032	Approved
0.7197	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7472	Approved
0.7186	Intermediate Similarity	NPD7074	Phase 3
0.7178	Intermediate Similarity	NPD8127	Discontinued
0.7171	Intermediate Similarity	NPD6674	Discontinued
0.7171	Intermediate Similarity	NPD2800	Approved
0.7163	Intermediate Similarity	NPD1611	Approved
0.7162	Intermediate Similarity	NPD447	Suspended
0.7162	Intermediate Similarity	NPD230	Phase 1
0.716	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6234	Discontinued
0.7153	Intermediate Similarity	NPD3691	Phase 2
0.7153	Intermediate Similarity	NPD3690	Phase 2
0.7153	Intermediate Similarity	NPD6671	Approved
0.7143	Intermediate Similarity	NPD6797	Phase 2
0.7134	Intermediate Similarity	NPD7229	Phase 3
0.7134	Intermediate Similarity	NPD6232	Discontinued
0.7126	Intermediate Similarity	NPD7286	Phase 2
0.7115	Intermediate Similarity	NPD1512	Approved
0.7115	Intermediate Similarity	NPD5049	Phase 3
0.7115	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1607	Approved
0.7103	Intermediate Similarity	NPD3018	Phase 2
0.7101	Intermediate Similarity	NPD7251	Discontinued
0.7099	Intermediate Similarity	NPD3749	Approved
0.7097	Intermediate Similarity	NPD7213	Phase 3
0.7097	Intermediate Similarity	NPD7212	Phase 2
0.7091	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4477	Approved
0.7086	Intermediate Similarity	NPD4476	Approved
0.7083	Intermediate Similarity	NPD987	Approved
0.7083	Intermediate Similarity	NPD1203	Approved
0.7078	Intermediate Similarity	NPD6190	Approved
0.7075	Intermediate Similarity	NPD1048	Approved
0.7073	Intermediate Similarity	NPD6959	Discontinued
0.7059	Intermediate Similarity	NPD7808	Phase 3
0.7051	Intermediate Similarity	NPD7447	Phase 1
0.7051	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5953	Discontinued
0.7039	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD1019	Discontinued
0.7025	Intermediate Similarity	NPD3687	Approved
0.7025	Intermediate Similarity	NPD3686	Approved
0.7021	Intermediate Similarity	NPD6516	Phase 2
0.7021	Intermediate Similarity	NPD5846	Approved
0.7014	Intermediate Similarity	NPD6696	Suspended
0.7013	Intermediate Similarity	NPD4535	Phase 3
0.7012	Intermediate Similarity	NPD4666	Phase 3
0.7007	Intermediate Similarity	NPD1241	Discontinued

Structure

NPC472525 OpenBabel07101718192D 24 25 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.3660 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 4.3301 -0.5000 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 -0.0000 -2.0000 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 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 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 3 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1.7321 3.0000 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 6 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3426686
ZINC

Physicochemical Properties

Molecular Weight:	336.16
ALogP:	0.5108
MLogP:	2.78
XLogP:	2.092
# Rotatable Bonds:	13
Polar Surface Area:	74.22
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	24

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