NPASS Natural Product

Natural Product: NPC472854

Natural Product ID:	NPC472854
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H32O3
Standard InCHIKey:	MPDUJZZNNBJFAB-ALCQSMKISA-N
Standard InCHI:	InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19-,20-/m1/s1
Canonical SMILES:	OC[C@]1(O)C[C@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)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
NPO13153	Callicarpa macrophylla	Species	Lamiaceae	Eukaryota	Leaves			PMID[26110519]

Biological Activity

Activity Type	# Activity
EC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		EC50	=	19700	nM	10785422

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 NPC472854 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	175
0.1-0.2	1789
0.2-0.3	8729
0.3-0.4	9202
0.4-0.5	4065
0.5-0.6	4178
0.6-0.7	2196
0.7-0.8	447
0.8-0.85	60
0.85-0.9	38
0.9-0.95	8
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9571	High Similarity	NPC24014
0.9571	High Similarity	NPC27349
0.9306	High Similarity	NPC180199
0.9306	High Similarity	NPC477919
0.9286	High Similarity	NPC310766
0.9178	High Similarity	NPC199965
0.9178	High Similarity	NPC476732
0.913	High Similarity	NPC324607
0.913	High Similarity	NPC321732
0.9041	High Similarity	NPC264602
0.8947	High Similarity	NPC317066
0.8933	High Similarity	NPC470609
0.8933	High Similarity	NPC472853
0.8873	High Similarity	NPC156277
0.8873	High Similarity	NPC320549
0.8873	High Similarity	NPC151018
0.8873	High Similarity	NPC58057
0.8824	High Similarity	NPC475943
0.8824	High Similarity	NPC243469
0.8824	High Similarity	NPC190827
0.8816	High Similarity	NPC77311
0.875	High Similarity	NPC232112
0.8714	High Similarity	NPC473225
0.8701	High Similarity	NPC477935
0.863	High Similarity	NPC254340
0.8611	High Similarity	NPC473267
0.8592	High Similarity	NPC131892
0.8592	High Similarity	NPC476734
0.8592	High Similarity	NPC319671
0.8592	High Similarity	NPC469941
0.8592	High Similarity	NPC327728
0.8592	High Similarity	NPC6120
0.8592	High Similarity	NPC213178
0.8592	High Similarity	NPC252032
0.8571	High Similarity	NPC63190
0.8553	High Similarity	NPC31302
0.8553	High Similarity	NPC245029
0.8533	High Similarity	NPC23884
0.8533	High Similarity	NPC475031
0.8514	High Similarity	NPC125767
0.8514	High Similarity	NPC21220
0.8514	High Similarity	NPC174964
0.8514	High Similarity	NPC97534
0.8514	High Similarity	NPC273366
0.8514	High Similarity	NPC195155
0.85	High Similarity	NPC476727
0.85	High Similarity	NPC476726
0.85	High Similarity	NPC474448
0.8493	Intermediate Similarity	NPC81759
0.8472	Intermediate Similarity	NPC477929
0.8472	Intermediate Similarity	NPC476731
0.8462	Intermediate Similarity	NPC477936
0.8462	Intermediate Similarity	NPC328007
0.84	Intermediate Similarity	NPC472486
0.84	Intermediate Similarity	NPC5767
0.84	Intermediate Similarity	NPC475742
0.84	Intermediate Similarity	NPC472487
0.8378	Intermediate Similarity	NPC280026
0.8378	Intermediate Similarity	NPC167702
0.8356	Intermediate Similarity	NPC89310
0.8354	Intermediate Similarity	NPC327451
0.8354	Intermediate Similarity	NPC292458
0.8354	Intermediate Similarity	NPC472744
0.8354	Intermediate Similarity	NPC259173
0.8354	Intermediate Similarity	NPC268578
0.8354	Intermediate Similarity	NPC217559
0.8333	Intermediate Similarity	NPC469745
0.8333	Intermediate Similarity	NPC12933
0.8289	Intermediate Similarity	NPC474404
0.8289	Intermediate Similarity	NPC221420
0.8272	Intermediate Similarity	NPC472272
0.8267	Intermediate Similarity	NPC212733
0.8267	Intermediate Similarity	NPC472311
0.8219	Intermediate Similarity	NPC477850
0.8219	Intermediate Similarity	NPC108131
0.8194	Intermediate Similarity	NPC2568
0.8194	Intermediate Similarity	NPC260319
0.8194	Intermediate Similarity	NPC103647
0.8194	Intermediate Similarity	NPC474954
0.8194	Intermediate Similarity	NPC478228
0.8194	Intermediate Similarity	NPC180777
0.8182	Intermediate Similarity	NPC185465
0.8169	Intermediate Similarity	NPC42060
0.8158	Intermediate Similarity	NPC4209
0.8133	Intermediate Similarity	NPC477930
0.8133	Intermediate Similarity	NPC133922
0.8108	Intermediate Similarity	NPC469940
0.8082	Intermediate Similarity	NPC64466
0.8082	Intermediate Similarity	NPC196197
0.8082	Intermediate Similarity	NPC474962
0.8077	Intermediate Similarity	NPC320144
0.8077	Intermediate Similarity	NPC52951
0.8077	Intermediate Similarity	NPC472310
0.8077	Intermediate Similarity	NPC201459
0.8052	Intermediate Similarity	NPC477918
0.8052	Intermediate Similarity	NPC207010
0.8052	Intermediate Similarity	NPC317913
0.8052	Intermediate Similarity	NPC171658
0.8052	Intermediate Similarity	NPC298168
0.8052	Intermediate Similarity	NPC143133
0.8049	Intermediate Similarity	NPC92139
0.8049	Intermediate Similarity	NPC472745
0.8049	Intermediate Similarity	NPC80700
0.8026	Intermediate Similarity	NPC159789
0.8	Intermediate Similarity	NPC153719
0.8	Intermediate Similarity	NPC121121
0.8	Intermediate Similarity	NPC145143
0.8	Intermediate Similarity	NPC474123
0.7952	Intermediate Similarity	NPC263802
0.7952	Intermediate Similarity	NPC202937
0.7949	Intermediate Similarity	NPC224802
0.7949	Intermediate Similarity	NPC80089
0.7949	Intermediate Similarity	NPC324700
0.7949	Intermediate Similarity	NPC34046
0.7949	Intermediate Similarity	NPC171426
0.7941	Intermediate Similarity	NPC476735
0.7922	Intermediate Similarity	NPC477932
0.7922	Intermediate Similarity	NPC477933
0.7917	Intermediate Similarity	NPC268736
0.7917	Intermediate Similarity	NPC477931
0.7901	Intermediate Similarity	NPC245866
0.7901	Intermediate Similarity	NPC86370
0.7887	Intermediate Similarity	NPC167995
0.7887	Intermediate Similarity	NPC159654
0.7887	Intermediate Similarity	NPC118937
0.7887	Intermediate Similarity	NPC281540
0.7875	Intermediate Similarity	NPC103754
0.7875	Intermediate Similarity	NPC474484
0.7875	Intermediate Similarity	NPC58631
0.7867	Intermediate Similarity	NPC290058
0.7848	Intermediate Similarity	NPC201276
0.7848	Intermediate Similarity	NPC80891
0.7838	Intermediate Similarity	NPC107919
0.7838	Intermediate Similarity	NPC470830
0.7838	Intermediate Similarity	NPC299948
0.7838	Intermediate Similarity	NPC241085
0.7831	Intermediate Similarity	NPC476730
0.7821	Intermediate Similarity	NPC149249
0.7821	Intermediate Similarity	NPC106078
0.7816	Intermediate Similarity	NPC470423
0.7816	Intermediate Similarity	NPC206878
0.7808	Intermediate Similarity	NPC474221
0.7808	Intermediate Similarity	NPC478180
0.7808	Intermediate Similarity	NPC130459
0.7805	Intermediate Similarity	NPC50438
0.7805	Intermediate Similarity	NPC82902
0.7805	Intermediate Similarity	NPC474996
0.7792	Intermediate Similarity	NPC72444
0.7792	Intermediate Similarity	NPC317242
0.7792	Intermediate Similarity	NPC477934
0.7778	Intermediate Similarity	NPC30583
0.7778	Intermediate Similarity	NPC242771
0.7778	Intermediate Similarity	NPC472946
0.7778	Intermediate Similarity	NPC311642
0.7778	Intermediate Similarity	NPC164289
0.7778	Intermediate Similarity	NPC268040
0.7778	Intermediate Similarity	NPC477858
0.7778	Intermediate Similarity	NPC46881
0.7778	Intermediate Similarity	NPC289486
0.7778	Intermediate Similarity	NPC100366
0.7778	Intermediate Similarity	NPC61107
0.7765	Intermediate Similarity	NPC476733
0.7765	Intermediate Similarity	NPC215029
0.7763	Intermediate Similarity	NPC68426
0.7763	Intermediate Similarity	NPC282905
0.7763	Intermediate Similarity	NPC477229
0.7763	Intermediate Similarity	NPC470610
0.7746	Intermediate Similarity	NPC114891
0.7738	Intermediate Similarity	NPC90652
0.7733	Intermediate Similarity	NPC231945
0.7722	Intermediate Similarity	NPC329117
0.7711	Intermediate Similarity	NPC474218
0.7692	Intermediate Similarity	NPC470145
0.7692	Intermediate Similarity	NPC163597
0.7683	Intermediate Similarity	NPC472498
0.7683	Intermediate Similarity	NPC472743
0.7683	Intermediate Similarity	NPC475726
0.7683	Intermediate Similarity	NPC175410
0.7674	Intermediate Similarity	NPC475056
0.7671	Intermediate Similarity	NPC44122
0.7662	Intermediate Similarity	NPC159325
0.7662	Intermediate Similarity	NPC168511
0.7662	Intermediate Similarity	NPC130011
0.7662	Intermediate Similarity	NPC48795
0.7647	Intermediate Similarity	NPC470417
0.7647	Intermediate Similarity	NPC143597
0.7647	Intermediate Similarity	NPC151464
0.7647	Intermediate Similarity	NPC33398
0.7639	Intermediate Similarity	NPC128608
0.7632	Intermediate Similarity	NPC472309
0.7632	Intermediate Similarity	NPC126642
0.7632	Intermediate Similarity	NPC197701
0.7625	Intermediate Similarity	NPC215843
0.7625	Intermediate Similarity	NPC476812
0.7619	Intermediate Similarity	NPC469994
0.7619	Intermediate Similarity	NPC80590
0.7619	Intermediate Similarity	NPC89077
0.7619	Intermediate Similarity	NPC473168
0.7606	Intermediate Similarity	NPC148174
0.7606	Intermediate Similarity	NPC218585

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472854 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	3002
0.2-0.3	3982
0.3-0.4	1228
0.4-0.5	284
0.5-0.6	210
0.6-0.7	149
0.7-0.8	29
0.8-0.85	10
0.85-0.9	7
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9275	High Similarity	NPD4244	Approved
0.9275	High Similarity	NPD4245	Approved
0.913	High Similarity	NPD3698	Phase 2
0.9	High Similarity	NPD4789	Approved
0.8873	High Similarity	NPD4808	Clinical (unspecified phase)
0.8873	High Similarity	NPD4809	Clinical (unspecified phase)
0.8824	High Similarity	NPD3171	Clinical (unspecified phase)
0.8714	High Similarity	NPD5360	Phase 3
0.8714	High Similarity	NPD5361	Clinical (unspecified phase)
0.8592	High Similarity	NPD3699	Clinical (unspecified phase)
0.8592	High Similarity	NPD3700	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD4788	Approved
0.8267	Intermediate Similarity	NPD3702	Approved
0.8169	Intermediate Similarity	NPD4224	Phase 2
0.8158	Intermediate Similarity	NPD6117	Approved
0.8108	Intermediate Similarity	NPD5777	Approved
0.8108	Intermediate Similarity	NPD4758	Discontinued
0.8108	Intermediate Similarity	NPD6081	Approved
0.8052	Intermediate Similarity	NPD6116	Phase 1
0.8026	Intermediate Similarity	NPD3703	Phase 2
0.7949	Intermediate Similarity	NPD6115	Approved
0.7949	Intermediate Similarity	NPD6697	Approved
0.7949	Intermediate Similarity	NPD6118	Approved
0.7949	Intermediate Similarity	NPD6114	Approved
0.7838	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD4787	Phase 1
0.7722	Intermediate Similarity	NPD5364	Discontinued
0.7722	Intermediate Similarity	NPD3671	Phase 1
0.7381	Intermediate Similarity	NPD3133	Approved
0.7381	Intermediate Similarity	NPD3666	Approved
0.7381	Intermediate Similarity	NPD4786	Approved
0.7381	Intermediate Similarity	NPD3665	Phase 1
0.7356	Intermediate Similarity	NPD4753	Phase 2
0.7349	Intermediate Similarity	NPD4221	Approved
0.7349	Intermediate Similarity	NPD4223	Phase 3
0.7294	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD5329	Approved
0.7229	Intermediate Similarity	NPD4692	Approved
0.7229	Intermediate Similarity	NPD4139	Approved
0.7176	Intermediate Similarity	NPD4197	Approved
0.7143	Intermediate Similarity	NPD3667	Approved
0.7111	Intermediate Similarity	NPD4202	Approved
0.7083	Intermediate Similarity	NPD3198	Approved
0.7011	Intermediate Similarity	NPD4138	Approved
0.7011	Intermediate Similarity	NPD4693	Phase 3
0.7011	Intermediate Similarity	NPD4688	Approved
0.7011	Intermediate Similarity	NPD4690	Approved
0.7011	Intermediate Similarity	NPD5205	Approved
0.7011	Intermediate Similarity	NPD4689	Approved
0.6989	Remote Similarity	NPD6083	Phase 2
0.6989	Remote Similarity	NPD6084	Phase 2
0.6966	Remote Similarity	NPD5328	Approved
0.6957	Remote Similarity	NPD5210	Approved
0.6957	Remote Similarity	NPD4629	Approved
0.6907	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD3617	Approved
0.6818	Remote Similarity	NPD5690	Phase 2
0.6818	Remote Similarity	NPD3618	Phase 1
0.6818	Remote Similarity	NPD5280	Approved
0.6818	Remote Similarity	NPD4694	Approved
0.6813	Remote Similarity	NPD6079	Approved
0.6809	Remote Similarity	NPD4755	Approved
0.6706	Remote Similarity	NPD6928	Phase 2
0.6667	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4700	Approved
0.6667	Remote Similarity	NPD5286	Approved
0.6667	Remote Similarity	NPD4696	Approved
0.6667	Remote Similarity	NPD5285	Approved
0.663	Remote Similarity	NPD8035	Phase 2
0.663	Remote Similarity	NPD8034	Phase 2
0.6629	Remote Similarity	NPD7521	Approved
0.6629	Remote Similarity	NPD6098	Approved
0.6629	Remote Similarity	NPD6409	Approved
0.6629	Remote Similarity	NPD7334	Approved
0.6629	Remote Similarity	NPD6684	Approved
0.6629	Remote Similarity	NPD7146	Approved
0.6629	Remote Similarity	NPD5279	Phase 3
0.6629	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD5330	Approved
0.6598	Remote Similarity	NPD5223	Approved
0.6596	Remote Similarity	NPD5695	Phase 3
0.6588	Remote Similarity	NPD4195	Approved
0.6582	Remote Similarity	NPD6705	Phase 1
0.6562	Remote Similarity	NPD5696	Approved
0.6559	Remote Similarity	NPD6399	Phase 3
0.6543	Remote Similarity	NPD4243	Approved
0.6531	Remote Similarity	NPD5224	Approved
0.6531	Remote Similarity	NPD5226	Approved
0.6531	Remote Similarity	NPD5225	Approved
0.6531	Remote Similarity	NPD4633	Approved
0.6531	Remote Similarity	NPD5211	Phase 2
0.6512	Remote Similarity	NPD7525	Registered
0.65	Remote Similarity	NPD7128	Approved
0.65	Remote Similarity	NPD5739	Approved
0.65	Remote Similarity	NPD6402	Approved
0.65	Remote Similarity	NPD6675	Approved
0.6484	Remote Similarity	NPD6903	Approved
0.6465	Remote Similarity	NPD5175	Approved
0.6465	Remote Similarity	NPD4754	Approved
0.6465	Remote Similarity	NPD5174	Approved
0.6452	Remote Similarity	NPD5281	Approved
0.6452	Remote Similarity	NPD5284	Approved
0.6436	Remote Similarity	NPD6412	Phase 2
0.6429	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6933	Approved
0.6413	Remote Similarity	NPD6673	Approved
0.6413	Remote Similarity	NPD6904	Approved
0.6413	Remote Similarity	NPD6080	Approved
0.6408	Remote Similarity	NPD4634	Approved
0.6404	Remote Similarity	NPD3668	Phase 3
0.64	Remote Similarity	NPD5141	Approved
0.6386	Remote Similarity	NPD4784	Approved
0.6386	Remote Similarity	NPD4785	Approved
0.6383	Remote Similarity	NPD5133	Approved
0.6373	Remote Similarity	NPD6881	Approved
0.6373	Remote Similarity	NPD6899	Approved
0.6373	Remote Similarity	NPD7320	Approved
0.6354	Remote Similarity	NPD5221	Approved
0.6354	Remote Similarity	NPD4697	Phase 3
0.6354	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD5222	Approved
0.6344	Remote Similarity	NPD4096	Approved
0.6337	Remote Similarity	NPD4768	Approved
0.6337	Remote Similarity	NPD6920	Discontinued
0.6337	Remote Similarity	NPD4767	Approved
0.6327	Remote Similarity	NPD8418	Phase 2
0.6322	Remote Similarity	NPD4748	Discontinued
0.6311	Remote Similarity	NPD6373	Approved
0.6311	Remote Similarity	NPD6372	Approved
0.631	Remote Similarity	NPD7339	Approved
0.631	Remote Similarity	NPD6942	Approved
0.6304	Remote Similarity	NPD6672	Approved
0.6304	Remote Similarity	NPD5737	Approved
0.6304	Remote Similarity	NPD5208	Approved
0.6289	Remote Similarity	NPD5173	Approved
0.6286	Remote Similarity	NPD8297	Approved
0.6277	Remote Similarity	NPD7515	Phase 2
0.6275	Remote Similarity	NPD5697	Approved
0.6275	Remote Similarity	NPD5701	Approved
0.625	Remote Similarity	NPD7102	Approved
0.625	Remote Similarity	NPD7290	Approved
0.625	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6883	Approved
0.6226	Remote Similarity	NPD4632	Approved
0.6214	Remote Similarity	NPD6011	Approved
0.6214	Remote Similarity	NPD4729	Approved
0.6214	Remote Similarity	NPD5128	Approved
0.6214	Remote Similarity	NPD4730	Approved
0.6211	Remote Similarity	NPD8171	Discontinued
0.619	Remote Similarity	NPD6617	Approved
0.619	Remote Similarity	NPD6650	Approved
0.619	Remote Similarity	NPD6926	Approved
0.619	Remote Similarity	NPD6847	Approved
0.619	Remote Similarity	NPD8130	Phase 1
0.619	Remote Similarity	NPD6924	Approved
0.619	Remote Similarity	NPD6869	Approved
0.619	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.619	Remote Similarity	NPD6649	Approved
0.6164	Remote Similarity	NPD615	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD6012	Approved
0.6154	Remote Similarity	NPD6013	Approved
0.6154	Remote Similarity	NPD6014	Approved
0.6132	Remote Similarity	NPD6882	Approved
0.6129	Remote Similarity	NPD4518	Approved
0.6118	Remote Similarity	NPD4190	Phase 3
0.6118	Remote Similarity	NPD5275	Approved
0.6105	Remote Similarity	NPD6050	Approved
0.6105	Remote Similarity	NPD5693	Phase 1
0.6095	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6095	Remote Similarity	NPD5249	Phase 3
0.6095	Remote Similarity	NPD5169	Approved
0.6095	Remote Similarity	NPD5248	Approved
0.6095	Remote Similarity	NPD5135	Approved
0.6095	Remote Similarity	NPD5247	Approved
0.6095	Remote Similarity	NPD5250	Approved
0.6095	Remote Similarity	NPD5251	Approved
0.6092	Remote Similarity	NPD4238	Approved
0.6092	Remote Similarity	NPD4777	Suspended
0.6092	Remote Similarity	NPD4776	Phase 2
0.6092	Remote Similarity	NPD4802	Phase 2
0.6087	Remote Similarity	NPD4519	Discontinued
0.6087	Remote Similarity	NPD4623	Approved
0.6076	Remote Similarity	NPD7909	Approved
0.6075	Remote Similarity	NPD8133	Approved
0.6061	Remote Similarity	NPD7638	Approved
0.6058	Remote Similarity	NPD6415	Discontinued
0.604	Remote Similarity	NPD5091	Approved
0.6038	Remote Similarity	NPD5127	Approved
0.6038	Remote Similarity	NPD5215	Approved
0.6038	Remote Similarity	NPD5216	Approved
0.6038	Remote Similarity	NPD5217	Approved
0.6024	Remote Similarity	NPD4747	Approved
0.6022	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7640	Approved
0.6	Remote Similarity	NPD5692	Phase 3
0.6	Remote Similarity	NPD5207	Approved
0.6	Remote Similarity	NPD7639	Approved
0.5979	Remote Similarity	NPD7748	Approved

Structure

NPC472854 OpenBabel07101718222D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.5129 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 2.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 2.5909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6289 0.3507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2686 1.4214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6182 0.3693 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 0.6397 1.0707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8868 1.0520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1958 2.0031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8431 2.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 2.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 20 1 1 0 0 0 14 17 1 0 0 0 0 14 18 1 6 0 0 0 15 18 1 6 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 3 1 6 0 0 0 19 9 1 1 0 0 0 20 23 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3590340
ZINC

Physicochemical Properties

Molecular Weight:	320.24
ALogP:	0.3598
MLogP:	3.33
XLogP:	3.411
# Rotatable Bonds:	6
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

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