NPASS Natural Product

Natural Product: NPC472034

Natural Product ID:	NPC472034
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H24O5
Standard InCHIKey:	KJSCBKPBVNGONE-XOVSCCBYSA-N
Standard InCHI:	InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h7,9,11-13,21H,3-6,8,10H2,1-2H3/b9-7+/t13-/m0/s1
Canonical SMILES:	COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCC/C=C/C(=O)C2
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
NPO32994	halenospora sp.	Species	Leotiaceae	Eukaryota				PMID[25093280]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3442	Individual Protein	Mitogen-activated protein kinase kinase kinase 7	Homo sapiens	IC50	>	30000	nM	19700225
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	7500	nM	9461649
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	2900	nM	19285863

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 NPC472034 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	233
0.1-0.2	1078
0.2-0.3	2345
0.3-0.4	4957
0.4-0.5	7779
0.5-0.6	3020
0.6-0.7	4009
0.7-0.8	5008
0.8-0.85	1876
0.85-0.9	485
0.9-0.95	75
0.95-1	24

Similarity Score	Similarity Level	Natural Product ID
0.9928	High Similarity	NPC472033
0.9857	High Similarity	NPC472036
0.971	High Similarity	NPC472035
0.971	High Similarity	NPC478201
0.964	High Similarity	NPC474385
0.9571	High Similarity	NPC472006
0.9568	High Similarity	NPC478217
0.9568	High Similarity	NPC1704
0.9568	High Similarity	NPC475730
0.9568	High Similarity	NPC313123
0.9568	High Similarity	NPC67650
0.951	High Similarity	NPC471642
0.951	High Similarity	NPC240253
0.951	High Similarity	NPC240622
0.951	High Similarity	NPC471641
0.951	High Similarity	NPC215711
0.951	High Similarity	NPC73411
0.9504	High Similarity	NPC86373
0.9504	High Similarity	NPC126882
0.9504	High Similarity	NPC280404
0.9504	High Similarity	NPC478203
0.9504	High Similarity	NPC277426
0.9504	High Similarity	NPC210966
0.9504	High Similarity	NPC210425
0.9493	High Similarity	NPC177307
0.9493	High Similarity	NPC9121
0.9493	High Similarity	NPC478200
0.9493	High Similarity	NPC33144
0.9441	High Similarity	NPC210320
0.9437	High Similarity	NPC257558
0.9437	High Similarity	NPC312789
0.9433	High Similarity	NPC478202
0.9433	High Similarity	NPC51106
0.942	High Similarity	NPC135837
0.9371	High Similarity	NPC107625
0.9353	High Similarity	NPC191835
0.9353	High Similarity	NPC472403
0.9296	High Similarity	NPC469542
0.9291	High Similarity	NPC158634
0.9286	High Similarity	NPC92655
0.9281	High Similarity	NPC70380
0.9281	High Similarity	NPC65837
0.9281	High Similarity	NPC149372
0.9281	High Similarity	NPC178467
0.9281	High Similarity	NPC474849
0.9281	High Similarity	NPC474771
0.9275	High Similarity	NPC180905
0.9275	High Similarity	NPC182496
0.9241	High Similarity	NPC153417
0.9225	High Similarity	NPC471640
0.9225	High Similarity	NPC471644
0.9225	High Similarity	NPC469579
0.9225	High Similarity	NPC250755
0.922	High Similarity	NPC158472
0.9214	High Similarity	NPC212693
0.9214	High Similarity	NPC475974
0.9214	High Similarity	NPC94248
0.9178	High Similarity	NPC476684
0.9172	High Similarity	NPC14098
0.9167	High Similarity	NPC473692
0.9161	High Similarity	NPC471643
0.9161	High Similarity	NPC471639
0.9155	High Similarity	NPC90411
0.9149	High Similarity	NPC52358
0.9149	High Similarity	NPC32360
0.9149	High Similarity	NPC268052
0.9143	High Similarity	NPC71256
0.913	High Similarity	NPC153783
0.913	High Similarity	NPC43627
0.9128	High Similarity	NPC99381
0.9116	High Similarity	NPC469619
0.9116	High Similarity	NPC469670
0.9116	High Similarity	NPC60413
0.9097	High Similarity	NPC66404
0.9097	High Similarity	NPC95123
0.9091	High Similarity	NPC96692
0.9091	High Similarity	NPC49108
0.9078	High Similarity	NPC472602
0.9071	High Similarity	NPC235115
0.9065	High Similarity	NPC474097
0.9054	High Similarity	NPC215921
0.9054	High Similarity	NPC200773
0.9054	High Similarity	NPC70016
0.9054	High Similarity	NPC240768
0.9048	High Similarity	NPC6923
0.9034	High Similarity	NPC134621
0.9021	High Similarity	NPC16455
0.9021	High Similarity	NPC244923
0.9021	High Similarity	NPC472603
0.9021	High Similarity	NPC307990
0.9021	High Similarity	NPC53649
0.9014	High Similarity	NPC57380
0.9014	High Similarity	NPC474655
0.9014	High Similarity	NPC139634
0.9014	High Similarity	NPC105456
0.9007	High Similarity	NPC476333
0.9007	High Similarity	NPC473391
0.9007	High Similarity	NPC472367
0.9007	High Similarity	NPC472364
0.8986	High Similarity	NPC219892
0.8986	High Similarity	NPC189823
0.8986	High Similarity	NPC295036
0.898	High Similarity	NPC2569
0.898	High Similarity	NPC172329
0.8973	High Similarity	NPC237208
0.8973	High Similarity	NPC163846
0.8973	High Similarity	NPC225173
0.8966	High Similarity	NPC151607
0.8966	High Similarity	NPC42540
0.8966	High Similarity	NPC184702
0.8958	High Similarity	NPC105648
0.8951	High Similarity	NPC472600
0.8951	High Similarity	NPC165172
0.8951	High Similarity	NPC472601
0.894	High Similarity	NPC472050
0.8929	High Similarity	NPC175943
0.8919	High Similarity	NPC270160
0.8919	High Similarity	NPC237440
0.8919	High Similarity	NPC4423
0.8919	High Similarity	NPC84142
0.8919	High Similarity	NPC77325
0.8913	High Similarity	NPC307732
0.8913	High Similarity	NPC42292
0.8912	High Similarity	NPC125801
0.8912	High Similarity	NPC137296
0.8904	High Similarity	NPC29577
0.8904	High Similarity	NPC83272
0.8897	High Similarity	NPC159721
0.8897	High Similarity	NPC354984
0.8889	High Similarity	NPC472605
0.8889	High Similarity	NPC220106
0.8889	High Similarity	NPC472604
0.8882	High Similarity	NPC263483
0.8881	High Similarity	NPC472368
0.8874	High Similarity	NPC79998
0.8874	High Similarity	NPC38898
0.8873	High Similarity	NPC194579
0.8865	High Similarity	NPC27407
0.8859	High Similarity	NPC158866
0.8859	High Similarity	NPC470107
0.8859	High Similarity	NPC56204
0.8859	High Similarity	NPC164762
0.8859	High Similarity	NPC472891
0.8857	High Similarity	NPC203817
0.8851	High Similarity	NPC37139
0.8836	High Similarity	NPC475201
0.8836	High Similarity	NPC470932
0.8828	High Similarity	NPC297985
0.8819	High Similarity	NPC155205
0.8819	High Similarity	NPC472366
0.8811	High Similarity	NPC188879
0.8811	High Similarity	NPC221104
0.8803	High Similarity	NPC242712
0.88	High Similarity	NPC133856
0.88	High Similarity	NPC91809
0.8794	High Similarity	NPC139813
0.8794	High Similarity	NPC312318
0.8794	High Similarity	NPC263670
0.8794	High Similarity	NPC188646
0.8794	High Similarity	NPC242294
0.8794	High Similarity	NPC56031
0.8794	High Similarity	NPC472365
0.8794	High Similarity	NPC337373
0.8794	High Similarity	NPC192304
0.8794	High Similarity	NPC175098
0.8792	High Similarity	NPC291049
0.8792	High Similarity	NPC233267
0.8792	High Similarity	NPC198927
0.879	High Similarity	NPC472032
0.8784	High Similarity	NPC8817
0.8784	High Similarity	NPC12305
0.8776	High Similarity	NPC75694
0.8768	High Similarity	NPC80694
0.8768	High Similarity	NPC186098
0.8768	High Similarity	NPC41263
0.8768	High Similarity	NPC293453
0.8767	High Similarity	NPC310340
0.8767	High Similarity	NPC472610
0.8767	High Similarity	NPC471731
0.8759	High Similarity	NPC470842
0.8759	High Similarity	NPC37530
0.8758	High Similarity	NPC246466
0.875	High Similarity	NPC247409
0.875	High Similarity	NPC88269
0.875	High Similarity	NPC472890
0.875	High Similarity	NPC149618
0.875	High Similarity	NPC16082
0.875	High Similarity	NPC82592
0.875	High Similarity	NPC124269
0.875	High Similarity	NPC89625
0.8742	High Similarity	NPC474843
0.8742	High Similarity	NPC115249
0.8742	High Similarity	NPC76041
0.8742	High Similarity	NPC273483
0.8742	High Similarity	NPC184284
0.8742	High Similarity	NPC478224
0.8742	High Similarity	NPC167903
0.8741	High Similarity	NPC187826
0.8741	High Similarity	NPC470397
0.8741	High Similarity	NPC470398

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472034 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	879
0.2-0.3	1643
0.3-0.4	2382
0.4-0.5	2041
0.5-0.6	1227
0.6-0.7	513
0.7-0.8	183
0.8-0.85	36
0.85-0.9	7
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9149	High Similarity	NPD970	Clinical (unspecified phase)
0.8808	High Similarity	NPD7819	Suspended
0.8776	High Similarity	NPD2534	Approved
0.8776	High Similarity	NPD2533	Approved
0.8776	High Similarity	NPD2532	Approved
0.8553	High Similarity	NPD7411	Suspended
0.8542	High Similarity	NPD1510	Phase 2
0.8521	High Similarity	NPD1240	Approved
0.8493	Intermediate Similarity	NPD1549	Phase 2
0.8456	Intermediate Similarity	NPD6799	Approved
0.8425	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8403	Intermediate Similarity	NPD1607	Approved
0.8397	Intermediate Similarity	NPD7075	Discontinued
0.8387	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD3750	Approved
0.8356	Intermediate Similarity	NPD2796	Approved
0.8323	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8278	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1934	Approved
0.8247	Intermediate Similarity	NPD4380	Phase 2
0.8247	Intermediate Similarity	NPD6599	Discontinued
0.8231	Intermediate Similarity	NPD2935	Discontinued
0.8231	Intermediate Similarity	NPD1551	Phase 2
0.8217	Intermediate Similarity	NPD3882	Suspended
0.8188	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD6232	Discontinued
0.8165	Intermediate Similarity	NPD3749	Approved
0.8153	Intermediate Similarity	NPD3817	Phase 2
0.8148	Intermediate Similarity	NPD7473	Discontinued
0.8141	Intermediate Similarity	NPD6801	Discontinued
0.8125	Intermediate Similarity	NPD6959	Discontinued
0.8125	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD7768	Phase 2
0.8092	Intermediate Similarity	NPD1511	Approved
0.8089	Intermediate Similarity	NPD2801	Approved
0.8082	Intermediate Similarity	NPD230	Phase 1
0.8065	Intermediate Similarity	NPD3226	Approved
0.805	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD3748	Approved
0.8039	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1512	Approved
0.7971	Intermediate Similarity	NPD9545	Approved
0.7963	Intermediate Similarity	NPD5710	Approved
0.7963	Intermediate Similarity	NPD5711	Approved
0.7943	Intermediate Similarity	NPD9717	Approved
0.7939	Intermediate Similarity	NPD5844	Phase 1
0.7935	Intermediate Similarity	NPD5403	Approved
0.7925	Intermediate Similarity	NPD5402	Approved
0.7895	Intermediate Similarity	NPD4628	Phase 3
0.7879	Intermediate Similarity	NPD3818	Discontinued
0.7866	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6166	Phase 2
0.7831	Intermediate Similarity	NPD7054	Approved
0.7829	Intermediate Similarity	NPD2800	Approved
0.7829	Intermediate Similarity	NPD1243	Approved
0.7826	Intermediate Similarity	NPD9493	Approved
0.7821	Intermediate Similarity	NPD920	Approved
0.7806	Intermediate Similarity	NPD5401	Approved
0.78	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD2799	Discontinued
0.7792	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD6651	Approved
0.7784	Intermediate Similarity	NPD7074	Phase 3
0.7784	Intermediate Similarity	NPD7472	Approved
0.7778	Intermediate Similarity	NPD1203	Approved
0.7778	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD411	Approved
0.7751	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD6832	Phase 2
0.7738	Intermediate Similarity	NPD6797	Phase 2
0.7738	Intermediate Similarity	NPD5953	Discontinued
0.773	Intermediate Similarity	NPD5494	Approved
0.7718	Intermediate Similarity	NPD447	Suspended
0.7697	Intermediate Similarity	NPD2346	Discontinued
0.7692	Intermediate Similarity	NPD6559	Discontinued
0.7692	Intermediate Similarity	NPD7251	Discontinued
0.7692	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD919	Approved
0.7651	Intermediate Similarity	NPD943	Approved
0.7647	Intermediate Similarity	NPD7808	Phase 3
0.764	Intermediate Similarity	NPD1465	Phase 2
0.7635	Intermediate Similarity	NPD3268	Approved
0.7632	Intermediate Similarity	NPD6099	Approved
0.7632	Intermediate Similarity	NPD6100	Approved
0.7622	Intermediate Similarity	NPD422	Phase 1
0.7619	Intermediate Similarity	NPD7286	Phase 2
0.7619	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD2654	Approved
0.7595	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD2344	Approved
0.7529	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD3764	Approved
0.7516	Intermediate Similarity	NPD7390	Discontinued
0.7516	Intermediate Similarity	NPD5406	Approved
0.7516	Intermediate Similarity	NPD5408	Approved
0.7516	Intermediate Similarity	NPD5404	Approved
0.7516	Intermediate Similarity	NPD5405	Approved
0.75	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4626	Approved
0.7483	Intermediate Similarity	NPD1019	Discontinued
0.7483	Intermediate Similarity	NPD2798	Approved
0.747	Intermediate Similarity	NPD1247	Approved
0.7468	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD7033	Discontinued
0.7448	Intermediate Similarity	NPD1608	Approved
0.7413	Intermediate Similarity	NPD5691	Approved
0.74	Intermediate Similarity	NPD2313	Discontinued
0.7389	Intermediate Similarity	NPD2309	Approved
0.7386	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD3926	Phase 2
0.7378	Intermediate Similarity	NPD4288	Approved
0.7365	Intermediate Similarity	NPD7199	Phase 2
0.7362	Intermediate Similarity	NPD37	Approved
0.7361	Intermediate Similarity	NPD1778	Approved
0.7353	Intermediate Similarity	NPD3751	Discontinued
0.7349	Intermediate Similarity	NPD6234	Discontinued
0.7341	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4967	Phase 2
0.7333	Intermediate Similarity	NPD4965	Approved
0.7333	Intermediate Similarity	NPD4966	Approved
0.7329	Intermediate Similarity	NPD9269	Phase 2
0.7325	Intermediate Similarity	NPD7003	Approved
0.7324	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD7229	Phase 3
0.7315	Intermediate Similarity	NPD9494	Approved
0.7312	Intermediate Similarity	NPD6273	Approved
0.7308	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD8312	Approved
0.7299	Intermediate Similarity	NPD8313	Approved
0.7297	Intermediate Similarity	NPD2797	Approved
0.7297	Intermediate Similarity	NPD1470	Approved
0.7297	Intermediate Similarity	NPD3267	Approved
0.7297	Intermediate Similarity	NPD3266	Approved
0.7296	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD9268	Approved
0.7285	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD7458	Discontinued
0.7278	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5353	Approved
0.7267	Intermediate Similarity	NPD4908	Phase 1
0.726	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD1201	Approved
0.7255	Intermediate Similarity	NPD5124	Phase 1
0.7255	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD9266	Approved
0.7246	Intermediate Similarity	NPD74	Approved
0.7244	Intermediate Similarity	NPD1471	Phase 3
0.7241	Intermediate Similarity	NPD17	Approved
0.723	Intermediate Similarity	NPD1283	Approved
0.723	Intermediate Similarity	NPD3225	Approved
0.7226	Intermediate Similarity	NPD4308	Phase 3
0.7219	Intermediate Similarity	NPD6808	Phase 2
0.7219	Intermediate Similarity	NPD3787	Discontinued
0.7211	Intermediate Similarity	NPD3972	Approved
0.7192	Intermediate Similarity	NPD3496	Discontinued
0.7191	Intermediate Similarity	NPD4287	Approved
0.719	Intermediate Similarity	NPD4060	Phase 1
0.7189	Intermediate Similarity	NPD7435	Discontinued
0.7184	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD8151	Discontinued
0.7181	Intermediate Similarity	NPD1164	Approved
0.7176	Intermediate Similarity	NPD5242	Approved
0.7175	Intermediate Similarity	NPD8434	Phase 2
0.7175	Intermediate Similarity	NPD8150	Discontinued
0.7174	Intermediate Similarity	NPD9264	Approved
0.7174	Intermediate Similarity	NPD9267	Approved
0.7174	Intermediate Similarity	NPD9263	Approved
0.7174	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD1296	Phase 2
0.717	Intermediate Similarity	NPD6190	Approved
0.7151	Intermediate Similarity	NPD7177	Discontinued
0.7143	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6355	Discontinued
0.7143	Intermediate Similarity	NPD1933	Approved
0.7143	Intermediate Similarity	NPD1610	Phase 2
0.7134	Intermediate Similarity	NPD6002	Phase 3
0.7134	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6004	Phase 3
0.7134	Intermediate Similarity	NPD6005	Phase 3
0.7134	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD6780	Approved
0.712	Intermediate Similarity	NPD6782	Approved
0.712	Intermediate Similarity	NPD6778	Approved
0.712	Intermediate Similarity	NPD6777	Approved
0.712	Intermediate Similarity	NPD6781	Approved
0.712	Intermediate Similarity	NPD6776	Approved
0.712	Intermediate Similarity	NPD6779	Approved
0.7119	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD1653	Approved

Structure

NPC472034 OpenBabel07101719242D 24 25 0 0 1 0 0 0 0 0999 V2000 0.9749 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2157 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -3.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -0.0245 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 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 1 1 1 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3334712
ZINC

Physicochemical Properties

Molecular Weight:	332.16
ALogP:	-1.3666
MLogP:	3
XLogP:	3.742
# Rotatable Bonds:	4
Polar Surface Area:	72.83
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	24

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