NPASS Natural Product

Natural Product: NPC472421

Natural Product ID:	NPC472421
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H26O6
Standard InCHIKey:	MTFSPOOVZVACDU-XYOKQWHBSA-N
Standard InCHI:	InChI=1S/C23H26O6/c1-5-28-21-19-18(27-4)13-11-16(20(19)29-22(21)23(2,3)26)17(25)12-8-14-6-9-15(24)10-7-14/h6-13,21-22,24,26H,5H2,1-4H3/b12-8+
Canonical SMILES:	CCOC1c2c(OC)ccc(c2OC1C(O)(C)C)C(=O)/C=C/c1ccc(cc1)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
NPO21056	Angelica keiskei	Species	Apiaceae	Eukaryota	Stems			PMID[25891102]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	91.92	%	15620241
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	4.42	ug/ml	18625769

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 NPC472421 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	257
0.1-0.2	1068
0.2-0.3	2084
0.3-0.4	5022
0.4-0.5	7609
0.5-0.6	3323
0.6-0.7	3204
0.7-0.8	4513
0.8-0.85	1856
0.85-0.9	1408
0.9-0.95	519
0.95-1	26

Similarity Score	Similarity Level	Natural Product ID
0.9931	High Similarity	NPC472423
0.9931	High Similarity	NPC474744
0.9931	High Similarity	NPC474772
0.9862	High Similarity	NPC327269
0.9862	High Similarity	NPC473996
0.9862	High Similarity	NPC476238
0.9862	High Similarity	NPC31627
0.9793	High Similarity	NPC471675
0.9793	High Similarity	NPC472636
0.9793	High Similarity	NPC472580
0.979	High Similarity	NPC14875
0.9726	High Similarity	NPC285623
0.9726	High Similarity	NPC477957
0.9658	High Similarity	NPC472422
0.9658	High Similarity	NPC472420
0.9658	High Similarity	NPC263384
0.9658	High Similarity	NPC471676
0.9658	High Similarity	NPC244577
0.9586	High Similarity	NPC168085
0.9583	High Similarity	NPC316769
0.9527	High Similarity	NPC7989
0.9527	High Similarity	NPC472583
0.9527	High Similarity	NPC223701
0.9524	High Similarity	NPC471677
0.9521	High Similarity	NPC317492
0.9517	High Similarity	NPC202494
0.947	High Similarity	NPC328102
0.9463	High Similarity	NPC470681
0.9463	High Similarity	NPC279218
0.9463	High Similarity	NPC108937
0.9463	High Similarity	NPC477958
0.9459	High Similarity	NPC475790
0.9459	High Similarity	NPC171651
0.9459	High Similarity	NPC243171
0.9459	High Similarity	NPC35567
0.9441	High Similarity	NPC74397
0.9441	High Similarity	NPC171870
0.9408	High Similarity	NPC92589
0.94	High Similarity	NPC475797
0.94	High Similarity	NPC109967
0.94	High Similarity	NPC474738
0.94	High Similarity	NPC321372
0.94	High Similarity	NPC474609
0.94	High Similarity	NPC78554
0.94	High Similarity	NPC469936
0.94	High Similarity	NPC129053
0.9396	High Similarity	NPC469405
0.9396	High Similarity	NPC293286
0.9392	High Similarity	NPC474021
0.9392	High Similarity	NPC474023
0.9392	High Similarity	NPC254412
0.9392	High Similarity	NPC262038
0.9392	High Similarity	NPC319910
0.9392	High Similarity	NPC278476
0.9392	High Similarity	NPC262039
0.9388	High Similarity	NPC472628
0.9388	High Similarity	NPC89442
0.9384	High Similarity	NPC222298
0.9384	High Similarity	NPC51070
0.9384	High Similarity	NPC470670
0.9384	High Similarity	NPC472627
0.9384	High Similarity	NPC473133
0.9384	High Similarity	NPC47388
0.9384	High Similarity	NPC91902
0.9379	High Similarity	NPC297788
0.9379	High Similarity	NPC209040
0.9379	High Similarity	NPC470857
0.9375	High Similarity	NPC130206
0.9342	High Similarity	NPC472624
0.9342	High Similarity	NPC304839
0.9342	High Similarity	NPC220582
0.9333	High Similarity	NPC217706
0.9333	High Similarity	NPC259710
0.9333	High Similarity	NPC48579
0.9333	High Similarity	NPC304207
0.9333	High Similarity	NPC207809
0.9329	High Similarity	NPC217149
0.9329	High Similarity	NPC210597
0.9329	High Similarity	NPC10807
0.9329	High Similarity	NPC161881
0.9329	High Similarity	NPC244583
0.9329	High Similarity	NPC138288
0.9329	High Similarity	NPC56232
0.9329	High Similarity	NPC216035
0.9329	High Similarity	NPC150123
0.9324	High Similarity	NPC476185
0.9324	High Similarity	NPC61258
0.9324	High Similarity	NPC476509
0.9324	High Similarity	NPC105136
0.9324	High Similarity	NPC321896
0.9315	High Similarity	NPC472629
0.931	High Similarity	NPC214166
0.931	High Similarity	NPC75049
0.931	High Similarity	NPC39329
0.931	High Similarity	NPC257097
0.931	High Similarity	NPC478086
0.931	High Similarity	NPC169591
0.931	High Similarity	NPC150408
0.931	High Similarity	NPC149026
0.931	High Similarity	NPC164980
0.931	High Similarity	NPC18585
0.931	High Similarity	NPC166138
0.931	High Similarity	NPC221432
0.931	High Similarity	NPC91560
0.931	High Similarity	NPC143896
0.931	High Similarity	NPC175504
0.931	High Similarity	NPC310130
0.931	High Similarity	NPC316816
0.931	High Similarity	NPC68104
0.931	High Similarity	NPC106985
0.9306	High Similarity	NPC321980
0.9306	High Similarity	NPC470087
0.9306	High Similarity	NPC470089
0.9301	High Similarity	NPC137009
0.9286	High Similarity	NPC471286
0.9286	High Similarity	NPC124038
0.9286	High Similarity	NPC472582
0.9286	High Similarity	NPC472581
0.9281	High Similarity	NPC74854
0.9281	High Similarity	NPC30655
0.9281	High Similarity	NPC45124
0.9272	High Similarity	NPC215917
0.9272	High Similarity	NPC208152
0.9272	High Similarity	NPC78492
0.9272	High Similarity	NPC20530
0.9272	High Similarity	NPC10754
0.9267	High Similarity	NPC100134
0.9267	High Similarity	NPC180301
0.9267	High Similarity	NPC236756
0.9267	High Similarity	NPC311579
0.9267	High Similarity	NPC248793
0.9267	High Similarity	NPC209760
0.9262	High Similarity	NPC477897
0.9262	High Similarity	NPC471229
0.9262	High Similarity	NPC328740
0.9262	High Similarity	NPC289774
0.9262	High Similarity	NPC318424
0.9262	High Similarity	NPC209846
0.9257	High Similarity	NPC296030
0.9257	High Similarity	NPC37226
0.9257	High Similarity	NPC226644
0.9257	High Similarity	NPC39929
0.9257	High Similarity	NPC5173
0.9252	High Similarity	NPC473077
0.9252	High Similarity	NPC104406
0.9252	High Similarity	NPC97716
0.9252	High Similarity	NPC296998
0.9252	High Similarity	NPC85773
0.9252	High Similarity	NPC472918
0.9252	High Similarity	NPC201731
0.9252	High Similarity	NPC130581
0.9252	High Similarity	NPC23728
0.9252	High Similarity	NPC12148
0.9252	High Similarity	NPC79469
0.9252	High Similarity	NPC237635
0.9252	High Similarity	NPC24673
0.9252	High Similarity	NPC110303
0.9247	High Similarity	NPC470890
0.9247	High Similarity	NPC234629
0.9247	High Similarity	NPC197252
0.9247	High Similarity	NPC224714
0.9247	High Similarity	NPC311741
0.9247	High Similarity	NPC473013
0.9247	High Similarity	NPC473015
0.9247	High Similarity	NPC124780
0.9247	High Similarity	NPC131568
0.9247	High Similarity	NPC236766
0.9247	High Similarity	NPC87486
0.9247	High Similarity	NPC131579
0.9241	High Similarity	NPC306829
0.9241	High Similarity	NPC265040
0.9241	High Similarity	NPC11561
0.9241	High Similarity	NPC161506
0.9241	High Similarity	NPC148757
0.9241	High Similarity	NPC125855
0.9241	High Similarity	NPC296917
0.9241	High Similarity	NPC228504
0.9241	High Similarity	NPC10937
0.9241	High Similarity	NPC182852
0.9241	High Similarity	NPC78
0.9241	High Similarity	NPC194432
0.9241	High Similarity	NPC166482
0.9241	High Similarity	NPC220998
0.9241	High Similarity	NPC177354
0.9241	High Similarity	NPC107572
0.9241	High Similarity	NPC226636
0.9241	High Similarity	NPC76372
0.9241	High Similarity	NPC223500
0.9241	High Similarity	NPC64915
0.9241	High Similarity	NPC144499
0.9241	High Similarity	NPC324134
0.9241	High Similarity	NPC166934
0.9241	High Similarity	NPC1089
0.9241	High Similarity	NPC37496
0.9241	High Similarity	NPC324436
0.9241	High Similarity	NPC167624
0.9241	High Similarity	NPC227579
0.9241	High Similarity	NPC40833
0.9241	High Similarity	NPC76338
0.9241	High Similarity	NPC66515

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472421 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	274
0.1-0.2	813
0.2-0.3	1491
0.3-0.4	2404
0.4-0.5	2146
0.5-0.6	1211
0.6-0.7	556
0.7-0.8	194
0.8-0.85	40
0.85-0.9	27
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9195	High Similarity	NPD4380	Phase 2
0.9139	High Similarity	NPD2393	Clinical (unspecified phase)
0.9116	High Similarity	NPD4378	Clinical (unspecified phase)
0.9085	High Similarity	NPD7075	Discontinued
0.9013	High Similarity	NPD7096	Clinical (unspecified phase)
0.8966	High Similarity	NPD1549	Phase 2
0.8947	High Similarity	NPD1934	Approved
0.8897	High Similarity	NPD1550	Clinical (unspecified phase)
0.8897	High Similarity	NPD1552	Clinical (unspecified phase)
0.8896	High Similarity	NPD3882	Suspended
0.8859	High Similarity	NPD7410	Clinical (unspecified phase)
0.8839	High Similarity	NPD4381	Clinical (unspecified phase)
0.8828	High Similarity	NPD2796	Approved
0.8824	High Similarity	NPD6801	Discontinued
0.8792	High Similarity	NPD6799	Approved
0.8759	High Similarity	NPD1510	Phase 2
0.8741	High Similarity	NPD1240	Approved
0.871	High Similarity	NPD8443	Clinical (unspecified phase)
0.8645	High Similarity	NPD2801	Approved
0.8636	High Similarity	NPD7411	Suspended
0.8634	High Similarity	NPD3818	Discontinued
0.8621	High Similarity	NPD1607	Approved
0.8608	High Similarity	NPD5494	Approved
0.858	High Similarity	NPD7804	Clinical (unspecified phase)
0.8571	High Similarity	NPD6599	Discontinued
0.8543	High Similarity	NPD1511	Approved
0.8537	High Similarity	NPD6559	Discontinued
0.8526	High Similarity	NPD7819	Suspended
0.8523	High Similarity	NPD2800	Approved
0.8509	High Similarity	NPD6168	Clinical (unspecified phase)
0.8509	High Similarity	NPD6167	Clinical (unspecified phase)
0.8509	High Similarity	NPD6166	Phase 2
0.8431	Intermediate Similarity	NPD1512	Approved
0.8377	Intermediate Similarity	NPD920	Approved
0.8354	Intermediate Similarity	NPD3817	Phase 2
0.8323	Intermediate Similarity	NPD6959	Discontinued
0.8303	Intermediate Similarity	NPD7074	Phase 3
0.8302	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8302	Intermediate Similarity	NPD7768	Phase 2
0.8282	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8278	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8278	Intermediate Similarity	NPD1243	Approved
0.8258	Intermediate Similarity	NPD5403	Approved
0.825	Intermediate Similarity	NPD3749	Approved
0.8247	Intermediate Similarity	NPD2532	Approved
0.8247	Intermediate Similarity	NPD2534	Approved
0.8247	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8247	Intermediate Similarity	NPD2533	Approved
0.8242	Intermediate Similarity	NPD7054	Approved
0.8235	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8224	Intermediate Similarity	NPD4628	Phase 3
0.82	Intermediate Similarity	NPD2935	Discontinued
0.82	Intermediate Similarity	NPD1551	Phase 2
0.8193	Intermediate Similarity	NPD7472	Approved
0.8146	Intermediate Similarity	NPD2344	Approved
0.8144	Intermediate Similarity	NPD6797	Phase 2
0.8129	Intermediate Similarity	NPD5401	Approved
0.8125	Intermediate Similarity	NPD5402	Approved
0.8105	Intermediate Similarity	NPD3750	Approved
0.8098	Intermediate Similarity	NPD1247	Approved
0.8095	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD7251	Discontinued
0.8086	Intermediate Similarity	NPD919	Approved
0.8049	Intermediate Similarity	NPD6232	Discontinued
0.8047	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD7808	Phase 3
0.8036	Intermediate Similarity	NPD5953	Discontinued
0.8024	Intermediate Similarity	NPD7286	Phase 2
0.8024	Intermediate Similarity	NPD5844	Phase 1
0.8013	Intermediate Similarity	NPD2799	Discontinued
0.8012	Intermediate Similarity	NPD7473	Discontinued
0.8	Intermediate Similarity	NPD6651	Approved
0.7974	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD2309	Approved
0.7892	Intermediate Similarity	NPD3926	Phase 2
0.7871	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD943	Approved
0.7852	Intermediate Similarity	NPD2313	Discontinued
0.7824	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7033	Discontinued
0.7778	Intermediate Similarity	NPD3748	Approved
0.7755	Intermediate Similarity	NPD1203	Approved
0.7742	Intermediate Similarity	NPD2424	Discontinued
0.7733	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD6832	Phase 2
0.7709	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD3226	Approved
0.7688	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7684	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD1729	Discontinued
0.7657	Intermediate Similarity	NPD8434	Phase 2
0.7632	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD1613	Approved
0.7622	Intermediate Similarity	NPD1465	Phase 2
0.7622	Intermediate Similarity	NPD7584	Approved
0.7619	Intermediate Similarity	NPD5710	Approved
0.7619	Intermediate Similarity	NPD5711	Approved
0.7613	Intermediate Similarity	NPD6100	Approved
0.7613	Intermediate Similarity	NPD6099	Approved
0.76	Intermediate Similarity	NPD4908	Phase 1
0.7598	Intermediate Similarity	NPD4363	Phase 3
0.7598	Intermediate Similarity	NPD4360	Phase 2
0.7582	Intermediate Similarity	NPD6355	Discontinued
0.7582	Intermediate Similarity	NPD230	Phase 1
0.758	Intermediate Similarity	NPD2654	Approved
0.7564	Intermediate Similarity	NPD2346	Discontinued
0.7564	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD4361	Phase 2
0.7551	Intermediate Similarity	NPD9717	Approved
0.755	Intermediate Similarity	NPD3027	Phase 3
0.7544	Intermediate Similarity	NPD3751	Discontinued
0.7532	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD2403	Approved
0.75	Intermediate Similarity	NPD7390	Discontinued
0.75	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6798	Discontinued
0.7486	Intermediate Similarity	NPD8313	Approved
0.7486	Intermediate Similarity	NPD8312	Approved
0.7485	Intermediate Similarity	NPD7458	Discontinued
0.7483	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1610	Phase 2
0.7468	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD447	Suspended
0.7468	Intermediate Similarity	NPD5124	Phase 1
0.7467	Intermediate Similarity	NPD2798	Approved
0.7456	Intermediate Similarity	NPD7199	Phase 2
0.7453	Intermediate Similarity	NPD4661	Approved
0.7453	Intermediate Similarity	NPD4662	Approved
0.7448	Intermediate Similarity	NPD1548	Phase 1
0.7442	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD6234	Discontinued
0.7436	Intermediate Similarity	NPD4308	Phase 3
0.7417	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD3823	Discontinued
0.7412	Intermediate Similarity	NPD3787	Discontinued
0.7412	Intermediate Similarity	NPD7229	Phase 3
0.741	Intermediate Similarity	NPD5760	Phase 2
0.741	Intermediate Similarity	NPD5761	Phase 2
0.7407	Intermediate Similarity	NPD5049	Phase 3
0.7401	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6776	Approved
0.7391	Intermediate Similarity	NPD6777	Approved
0.7391	Intermediate Similarity	NPD6779	Approved
0.7391	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6780	Approved
0.7391	Intermediate Similarity	NPD6781	Approved
0.7391	Intermediate Similarity	NPD6778	Approved
0.7391	Intermediate Similarity	NPD6782	Approved
0.7386	Intermediate Similarity	NPD3764	Approved
0.7386	Intermediate Similarity	NPD3268	Approved
0.7375	Intermediate Similarity	NPD3887	Approved
0.7375	Intermediate Similarity	NPD2354	Approved
0.7374	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD422	Phase 1
0.7365	Intermediate Similarity	NPD2296	Approved
0.7355	Intermediate Similarity	NPD1933	Approved
0.7349	Intermediate Similarity	NPD37	Approved
0.7346	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD6002	Phase 3
0.7342	Intermediate Similarity	NPD6005	Phase 3
0.7342	Intermediate Similarity	NPD6004	Phase 3
0.7342	Intermediate Similarity	NPD1471	Phase 3
0.7342	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD6233	Phase 2
0.7329	Intermediate Similarity	NPD9545	Approved
0.7326	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD4966	Approved
0.7321	Intermediate Similarity	NPD4967	Phase 2
0.7321	Intermediate Similarity	NPD4965	Approved
0.732	Intermediate Similarity	NPD4625	Phase 3
0.7315	Intermediate Similarity	NPD3972	Approved
0.7305	Intermediate Similarity	NPD8455	Phase 2
0.729	Intermediate Similarity	NPD4060	Phase 1
0.7285	Intermediate Similarity	NPD2797	Approved
0.7278	Intermediate Similarity	NPD4287	Approved
0.7273	Intermediate Similarity	NPD7435	Discontinued
0.7273	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD6190	Approved
0.7263	Intermediate Similarity	NPD8150	Discontinued
0.725	Intermediate Similarity	NPD1652	Phase 2
0.7246	Intermediate Similarity	NPD6279	Approved
0.7246	Intermediate Similarity	NPD6280	Approved
0.7237	Intermediate Similarity	NPD1019	Discontinued
0.7225	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1241	Discontinued
0.7211	Intermediate Similarity	NPD7585	Approved
0.7209	Intermediate Similarity	NPD6808	Phase 2
0.72	Intermediate Similarity	NPD1608	Approved
0.7192	Intermediate Similarity	NPD9493	Approved
0.719	Intermediate Similarity	NPD9494	Approved
0.719	Intermediate Similarity	NPD2861	Phase 2

Structure

NPC472421 OpenBabel07101718252D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.4305 3.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 -0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 1.5522 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 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 2 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3402550
ZINC

Physicochemical Properties

Molecular Weight:	398.17
ALogP:	-0.3373
MLogP:	3.33
XLogP:	3.327
# Rotatable Bonds:	13
Polar Surface Area:	85.22
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	29

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