NPASS Natural Product

Natural Product: NPC472969

Natural Product ID:	NPC472969
Common Name:	Threo-Guaiacylglycerol-8'-Vanillic Acid Ether
IUPAC Name:	4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid
Synonyms:
Molecular Formula:	C18H20O8
Standard InCHIKey:	UDFDXTXZIMXARD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)
Canonical SMILES:	OCC(C(c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C(=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
NPO17612	Xanthium sibiricum	Species	Asteraceae	Eukaryota	Fruits			PMID[26110443]

Biological Activity

Activity Type	# Activity
IC50	3
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT616	Cell Line	MDCK	Canis lupus familiaris	TC50	=	100	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	10000	nM	17461599
NPT3119	Organism	Human coxsackievirus B3	Human coxsackievirus B3	IC50	>	35000	nM	25922181
NPT2	Others	Unspecified		IC50	=	8400	nM	25226228

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 NPC472969 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	236
0.1-0.2	985
0.2-0.3	2191
0.3-0.4	5040
0.4-0.5	7181
0.5-0.6	3369
0.6-0.7	3314
0.7-0.8	5965
0.8-0.85	2022
0.85-0.9	520
0.9-0.95	58
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9789	High Similarity	NPC98809
0.9789	High Similarity	NPC476394
0.9722	High Similarity	NPC75695
0.9714	High Similarity	NPC473090
0.9583	High Similarity	NPC473091
0.9577	High Similarity	NPC287495
0.9577	High Similarity	NPC9370
0.95	High Similarity	NPC326065
0.9459	High Similarity	NPC471405
0.9456	High Similarity	NPC327032
0.9456	High Similarity	NPC194095
0.9456	High Similarity	NPC191046
0.9392	High Similarity	NPC10205
0.9324	High Similarity	NPC469888
0.932	High Similarity	NPC36130
0.932	High Similarity	NPC134905
0.9272	High Similarity	NPC203020
0.9272	High Similarity	NPC239966
0.9267	High Similarity	NPC133984
0.9257	High Similarity	NPC137813
0.9257	High Similarity	NPC157898
0.9252	High Similarity	NPC243891
0.9236	High Similarity	NPC469683
0.9205	High Similarity	NPC289811
0.9205	High Similarity	NPC160780
0.9189	High Similarity	NPC267091
0.9184	High Similarity	NPC205054
0.9172	High Similarity	NPC98356
0.9167	High Similarity	NPC469615
0.9145	High Similarity	NPC53889
0.9145	High Similarity	NPC476373
0.9139	High Similarity	NPC226759
0.9139	High Similarity	NPC472860
0.9139	High Similarity	NPC1913
0.9133	High Similarity	NPC145425
0.9116	High Similarity	NPC107636
0.9116	High Similarity	NPC111785
0.9085	High Similarity	NPC311803
0.9085	High Similarity	NPC472859
0.9085	High Similarity	NPC25389
0.9079	High Similarity	NPC87317
0.9071	High Similarity	NPC135127
0.9034	High Similarity	NPC134975
0.9026	High Similarity	NPC285108
0.9026	High Similarity	NPC476372
0.9026	High Similarity	NPC476371
0.9026	High Similarity	NPC33298
0.9021	High Similarity	NPC288452
0.9021	High Similarity	NPC289690
0.902	High Similarity	NPC119125
0.902	High Similarity	NPC24164
0.902	High Similarity	NPC166277
0.9014	High Similarity	NPC126206
0.9013	High Similarity	NPC68324
0.9013	High Similarity	NPC160512
0.9013	High Similarity	NPC114179
0.9013	High Similarity	NPC38779
0.9013	High Similarity	NPC289322
0.9013	High Similarity	NPC156818
0.9007	High Similarity	NPC180901
0.9007	High Similarity	NPC300757
0.9	High Similarity	NPC44730
0.9	High Similarity	NPC105827
0.9	High Similarity	NPC310661
0.9	High Similarity	NPC283823
0.9	High Similarity	NPC159418
0.8961	High Similarity	NPC469889
0.8954	High Similarity	NPC287872
0.8954	High Similarity	NPC74319
0.8947	High Similarity	NPC250436
0.8947	High Similarity	NPC291948
0.8947	High Similarity	NPC88803
0.8947	High Similarity	NPC300845
0.8947	High Similarity	NPC104983
0.8944	High Similarity	NPC471665
0.8944	High Similarity	NPC471664
0.8933	High Similarity	NPC163883
0.8933	High Similarity	NPC93498
0.8929	High Similarity	NPC111888
0.8919	High Similarity	NPC294972
0.8917	High Similarity	NPC116745
0.8912	High Similarity	NPC262282
0.891	High Similarity	NPC142614
0.8904	High Similarity	NPC22176
0.8904	High Similarity	NPC190587
0.8904	High Similarity	NPC239608
0.8904	High Similarity	NPC121573
0.8904	High Similarity	NPC160378
0.8904	High Similarity	NPC46161
0.8904	High Similarity	NPC226738
0.8896	High Similarity	NPC472961
0.8896	High Similarity	NPC472962
0.8896	High Similarity	NPC289346
0.8896	High Similarity	NPC24627
0.8874	High Similarity	NPC146277
0.8874	High Similarity	NPC19380
0.8874	High Similarity	NPC289968
0.8874	High Similarity	NPC131121
0.8867	High Similarity	NPC300329
0.8851	High Similarity	NPC143892
0.8851	High Similarity	NPC221383
0.8851	High Similarity	NPC299090
0.8851	High Similarity	NPC229264
0.8851	High Similarity	NPC283081
0.8846	High Similarity	NPC45943
0.8844	High Similarity	NPC113397
0.8839	High Similarity	NPC103201
0.8839	High Similarity	NPC349525
0.8839	High Similarity	NPC473106
0.8828	High Similarity	NPC100675
0.8824	High Similarity	NPC470896
0.8824	High Similarity	NPC473275
0.8824	High Similarity	NPC318432
0.8824	High Similarity	NPC54928
0.8819	High Similarity	NPC284409
0.8816	High Similarity	NPC287504
0.8816	High Similarity	NPC25127
0.8808	High Similarity	NPC289438
0.8803	High Similarity	NPC119060
0.8803	High Similarity	NPC106406
0.8803	High Similarity	NPC476387
0.8803	High Similarity	NPC144662
0.8803	High Similarity	NPC237594
0.8803	High Similarity	NPC249791
0.88	High Similarity	NPC259576
0.88	High Similarity	NPC306343
0.88	High Similarity	NPC221091
0.8792	High Similarity	NPC98009
0.8786	High Similarity	NPC285776
0.8784	High Similarity	NPC291153
0.8784	High Similarity	NPC30890
0.8782	High Similarity	NPC4013
0.8782	High Similarity	NPC90905
0.8782	High Similarity	NPC148273
0.8774	High Similarity	NPC292415
0.8766	High Similarity	NPC470402
0.8759	High Similarity	NPC75763
0.8759	High Similarity	NPC476820
0.8759	High Similarity	NPC225036
0.8759	High Similarity	NPC474784
0.8759	High Similarity	NPC295492
0.8759	High Similarity	NPC26241
0.8759	High Similarity	NPC274891
0.8759	High Similarity	NPC12218
0.8759	High Similarity	NPC476819
0.8759	High Similarity	NPC205751
0.8759	High Similarity	NPC105525
0.8759	High Similarity	NPC474875
0.8759	High Similarity	NPC303683
0.875	High Similarity	NPC25305
0.875	High Similarity	NPC60972
0.875	High Similarity	NPC477231
0.875	High Similarity	NPC295646
0.875	High Similarity	NPC257648
0.875	High Similarity	NPC39732
0.875	High Similarity	NPC112068
0.875	High Similarity	NPC125417
0.875	High Similarity	NPC110899
0.875	High Similarity	NPC95679
0.875	High Similarity	NPC199773
0.875	High Similarity	NPC474656
0.8742	High Similarity	NPC140151
0.8742	High Similarity	NPC658
0.8742	High Similarity	NPC197708
0.8741	High Similarity	NPC139519
0.8741	High Similarity	NPC113295
0.8734	High Similarity	NPC13481
0.8734	High Similarity	NPC207575
0.8733	High Similarity	NPC42464
0.8733	High Similarity	NPC474903
0.8733	High Similarity	NPC478242
0.8732	High Similarity	NPC475468
0.8732	High Similarity	NPC307006
0.8732	High Similarity	NPC129889
0.8726	High Similarity	NPC223006
0.8726	High Similarity	NPC272750
0.8726	High Similarity	NPC89131
0.8726	High Similarity	NPC88043
0.8726	High Similarity	NPC134047
0.8726	High Similarity	NPC173729
0.8725	High Similarity	NPC165389
0.8718	High Similarity	NPC112418
0.8718	High Similarity	NPC216916
0.8716	High Similarity	NPC258671
0.8716	High Similarity	NPC53884
0.8716	High Similarity	NPC207732
0.8716	High Similarity	NPC274960
0.8716	High Similarity	NPC473909
0.8716	High Similarity	NPC143120
0.8716	High Similarity	NPC213900
0.8714	High Similarity	NPC241354
0.8714	High Similarity	NPC94810
0.8714	High Similarity	NPC226855
0.871	High Similarity	NPC476410
0.871	High Similarity	NPC172202
0.871	High Similarity	NPC284127
0.8707	High Similarity	NPC192831
0.8707	High Similarity	NPC258469
0.8707	High Similarity	NPC277315
0.8707	High Similarity	NPC43158

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472969 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	253
0.1-0.2	791
0.2-0.3	1570
0.3-0.4	2366
0.4-0.5	2079
0.5-0.6	1165
0.6-0.7	700
0.7-0.8	194
0.8-0.85	35
0.85-0.9	8
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8947	High Similarity	NPD4868	Clinical (unspecified phase)
0.8767	High Similarity	NPD4628	Phase 3
0.8627	High Similarity	NPD1934	Approved
0.8581	High Similarity	NPD3882	Suspended
0.8581	High Similarity	NPD6190	Approved
0.8571	High Similarity	NPD2801	Approved
0.8562	High Similarity	NPD3818	Discontinued
0.8516	High Similarity	NPD3817	Phase 2
0.8472	Intermediate Similarity	NPD230	Phase 1
0.8452	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD6166	Phase 2
0.8438	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8405	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD7054	Approved
0.8354	Intermediate Similarity	NPD7685	Pre-registration
0.8344	Intermediate Similarity	NPD7472	Approved
0.8344	Intermediate Similarity	NPD7074	Phase 3
0.8333	Intermediate Similarity	NPD1465	Phase 2
0.831	Intermediate Similarity	NPD9494	Approved
0.8282	Intermediate Similarity	NPD5844	Phase 1
0.8224	Intermediate Similarity	NPD1511	Approved
0.8224	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD6797	Phase 2
0.8176	Intermediate Similarity	NPD7075	Discontinued
0.8133	Intermediate Similarity	NPD7251	Discontinued
0.8117	Intermediate Similarity	NPD1512	Approved
0.8105	Intermediate Similarity	NPD6799	Approved
0.8095	Intermediate Similarity	NPD447	Suspended
0.8089	Intermediate Similarity	NPD6385	Approved
0.8089	Intermediate Similarity	NPD6386	Approved
0.8086	Intermediate Similarity	NPD6232	Discontinued
0.8084	Intermediate Similarity	NPD7808	Phase 3
0.8079	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD3027	Phase 3
0.8067	Intermediate Similarity	NPD7266	Discontinued
0.8065	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD5402	Approved
0.8038	Intermediate Similarity	NPD6801	Discontinued
0.8028	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD4380	Phase 2
0.7987	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD7473	Discontinued
0.7901	Intermediate Similarity	NPD6234	Discontinued
0.7898	Intermediate Similarity	NPD1653	Approved
0.7891	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD2935	Discontinued
0.7875	Intermediate Similarity	NPD7819	Suspended
0.7857	Intermediate Similarity	NPD9545	Approved
0.7853	Intermediate Similarity	NPD5494	Approved
0.7838	Intermediate Similarity	NPD6233	Phase 2
0.7834	Intermediate Similarity	NPD5403	Approved
0.7832	Intermediate Similarity	NPD1608	Approved
0.7812	Intermediate Similarity	NPD37	Approved
0.7811	Intermediate Similarity	NPD7038	Approved
0.7811	Intermediate Similarity	NPD7039	Approved
0.7805	Intermediate Similarity	NPD7199	Phase 2
0.7803	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD6599	Discontinued
0.7785	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1613	Approved
0.7778	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD4967	Phase 2
0.7778	Intermediate Similarity	NPD1549	Phase 2
0.7778	Intermediate Similarity	NPD4965	Approved
0.775	Intermediate Similarity	NPD7411	Suspended
0.7736	Intermediate Similarity	NPD3455	Phase 2
0.7716	Intermediate Similarity	NPD5353	Approved
0.7712	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD5242	Approved
0.7708	Intermediate Similarity	NPD9269	Phase 2
0.7707	Intermediate Similarity	NPD5401	Approved
0.7707	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD6559	Discontinued
0.7697	Intermediate Similarity	NPD8127	Discontinued
0.7679	Intermediate Similarity	NPD7228	Approved
0.7677	Intermediate Similarity	NPD4110	Phase 3
0.7677	Intermediate Similarity	NPD3750	Approved
0.7677	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD6798	Discontinued
0.7647	Intermediate Similarity	NPD2796	Approved
0.7647	Intermediate Similarity	NPD1551	Phase 2
0.7635	Intermediate Similarity	NPD6832	Phase 2
0.7633	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD3226	Approved
0.7622	Intermediate Similarity	NPD17	Approved
0.7616	Intermediate Similarity	NPD6355	Discontinued
0.7616	Intermediate Similarity	NPD1933	Approved
0.7605	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD4062	Phase 3
0.7595	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD8434	Phase 2
0.7582	Intermediate Similarity	NPD2799	Discontinued
0.7582	Intermediate Similarity	NPD7033	Discontinued
0.7582	Intermediate Similarity	NPD1510	Phase 2
0.7576	Intermediate Similarity	NPD919	Approved
0.7551	Intermediate Similarity	NPD1203	Approved
0.755	Intermediate Similarity	NPD1240	Approved
0.755	Intermediate Similarity	NPD943	Approved
0.7547	Intermediate Similarity	NPD6273	Approved
0.7535	Intermediate Similarity	NPD5536	Phase 2
0.7533	Intermediate Similarity	NPD3764	Approved
0.7517	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2354	Approved
0.7516	Intermediate Similarity	NPD3887	Approved
0.7514	Intermediate Similarity	NPD8313	Approved
0.7514	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD3926	Phase 2
0.75	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD2532	Approved
0.7484	Intermediate Similarity	NPD2533	Approved
0.7484	Intermediate Similarity	NPD2534	Approved
0.7484	Intermediate Similarity	NPD3146	Approved
0.7466	Intermediate Similarity	NPD1481	Phase 2
0.7456	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7768	Phase 2
0.7452	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1607	Approved
0.7451	Intermediate Similarity	NPD6653	Approved
0.745	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD8455	Phase 2
0.7434	Intermediate Similarity	NPD4060	Phase 1
0.7431	Intermediate Similarity	NPD9268	Approved
0.7417	Intermediate Similarity	NPD2313	Discontinued
0.7416	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD1535	Discovery
0.7381	Intermediate Similarity	NPD6959	Discontinued
0.7381	Intermediate Similarity	NPD1247	Approved
0.7372	Intermediate Similarity	NPD2344	Approved
0.7372	Intermediate Similarity	NPD2346	Discontinued
0.7368	Intermediate Similarity	NPD3751	Discontinued
0.7361	Intermediate Similarity	NPD1894	Discontinued
0.7358	Intermediate Similarity	NPD7440	Discontinued
0.7357	Intermediate Similarity	NPD228	Approved
0.7355	Intermediate Similarity	NPD3748	Approved
0.7355	Intermediate Similarity	NPD4308	Phase 3
0.7351	Intermediate Similarity	NPD7095	Approved
0.7347	Intermediate Similarity	NPD9717	Approved
0.7346	Intermediate Similarity	NPD3687	Approved
0.7346	Intermediate Similarity	NPD3686	Approved
0.7342	Intermediate Similarity	NPD8166	Discontinued
0.7341	Intermediate Similarity	NPD5953	Discontinued
0.7333	Intermediate Similarity	NPD1006	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD2797	Approved
0.7308	Intermediate Similarity	NPD2438	Suspended
0.7305	Intermediate Similarity	NPD3749	Approved
0.7303	Intermediate Similarity	NPD3268	Approved
0.7301	Intermediate Similarity	NPD7458	Discontinued
0.7284	Intermediate Similarity	NPD920	Approved
0.7273	Intermediate Similarity	NPD4340	Discontinued
0.7267	Intermediate Similarity	NPD5647	Approved
0.7267	Intermediate Similarity	NPD2163	Approved
0.7261	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD2353	Approved
0.726	Intermediate Similarity	NPD1778	Approved
0.7254	Intermediate Similarity	NPD1241	Discontinued
0.7248	Intermediate Similarity	NPD3225	Approved
0.7235	Intermediate Similarity	NPD3787	Discontinued
0.7233	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD3972	Approved
0.7225	Intermediate Similarity	NPD7286	Phase 2
0.7215	Intermediate Similarity	NPD4534	Discontinued
0.7211	Intermediate Similarity	NPD3496	Discontinued
0.7208	Intermediate Similarity	NPD1558	Phase 1
0.7207	Intermediate Similarity	NPD6377	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD4357	Discontinued
0.72	Intermediate Similarity	NPD7240	Approved
0.7197	Intermediate Similarity	NPD6032	Approved
0.7195	Intermediate Similarity	NPD824	Approved
0.7192	Intermediate Similarity	NPD5585	Approved
0.7191	Intermediate Similarity	NPD8150	Discontinued
0.719	Intermediate Similarity	NPD411	Approved
0.7188	Intermediate Similarity	NPD2309	Approved
0.7179	Intermediate Similarity	NPD7097	Phase 1
0.717	Intermediate Similarity	NPD1652	Phase 2
0.7162	Intermediate Similarity	NPD422	Phase 1
0.716	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6002	Phase 3
0.7152	Intermediate Similarity	NPD6004	Phase 3
0.7152	Intermediate Similarity	NPD6005	Phase 3
0.7134	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1283	Approved
0.7133	Intermediate Similarity	NPD5283	Phase 1
0.7117	Intermediate Similarity	NPD5049	Phase 3
0.7108	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD6873	Phase 2
0.7107	Intermediate Similarity	NPD2424	Discontinued
0.7107	Intermediate Similarity	NPD5958	Discontinued

Structure

NPC472969 OpenBabel07101719132D 26 27 0 0 1 0 0 0 0 0999 V2000 -6.9282 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 -4.3301 -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 -5.1962 -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 -5.1962 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 -2.5981 -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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 3 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 3 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 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 O 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 -3.0000 0.0000 O 0 0 0 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 -6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 24 1 0 0 0 0 2 25 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13607390
ChEMBL	CHEMBL3594249
ZINC

Physicochemical Properties

Molecular Weight:	364.12
ALogP:	-1.9676
MLogP:	2.56
XLogP:	0.669
# Rotatable Bonds:	14
Polar Surface Area:	125.68
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	26

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