NPASS Natural Product

Natural Product: NPC158866

Natural Product ID:	NPC158866
Common Name:	Anthopogochromene A
IUPAC Name:	(2S)-2-[(E)-4,8-dimethyl-6-oxonon-3-enyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
Synonyms:
Molecular Formula:	C23H30O5
Standard InCHIKey:	JWCJVZVWTGSSPQ-KETROQBRSA-N
Standard InCHI:	InChI=1S/C23H30O5/c1-14(2)11-17(24)12-15(3)7-6-9-23(5)10-8-18-19(28-23)13-16(4)20(21(18)25)22(26)27/h7-8,10,13-14,25H,6,9,11-12H2,1-5H3,(H,26,27)/b15-7+/t23-/m0/s1
Canonical SMILES:	CC(CC(=O)C/C(=C/CC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/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
NPO18673	Rhododendron anthopogonoides	Species	Ericaceae	Eukaryota				PMID[20586436]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	63000	nM	19902967

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 NPC158866 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	276
0.1-0.2	1270
0.2-0.3	2228
0.3-0.4	5099
0.4-0.5	7737
0.5-0.6	2949
0.6-0.7	4014
0.7-0.8	4530
0.8-0.85	1830
0.85-0.9	855
0.9-0.95	99
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.986	High Similarity	NPC37139
0.9589	High Similarity	NPC150928
0.9452	High Similarity	NPC105415
0.94	High Similarity	NPC4547
0.9396	High Similarity	NPC472799
0.9388	High Similarity	NPC291049
0.9388	High Similarity	NPC233267
0.9329	High Similarity	NPC217447
0.9329	High Similarity	NPC271681
0.9315	High Similarity	NPC225173
0.9315	High Similarity	NPC163846
0.9276	High Similarity	NPC474373
0.9267	High Similarity	NPC210942
0.9267	High Similarity	NPC169990
0.9267	High Similarity	NPC329844
0.9262	High Similarity	NPC133856
0.9257	High Similarity	NPC65775
0.9257	High Similarity	NPC97029
0.9257	High Similarity	NPC10027
0.9257	High Similarity	NPC97028
0.9257	High Similarity	NPC288036
0.9257	High Similarity	NPC65589
0.9257	High Similarity	NPC158338
0.9257	High Similarity	NPC100985
0.9252	High Similarity	NPC125801
0.9247	High Similarity	NPC312789
0.9231	High Similarity	NPC470668
0.9231	High Similarity	NPC470669
0.92	High Similarity	NPC273483
0.9189	High Similarity	NPC256672
0.9189	High Similarity	NPC27221
0.9189	High Similarity	NPC7025
0.9184	High Similarity	NPC154217
0.9167	High Similarity	NPC165172
0.9133	High Similarity	NPC474417
0.9133	High Similarity	NPC258249
0.9133	High Similarity	NPC149526
0.9133	High Similarity	NPC478148
0.9128	High Similarity	NPC329933
0.9122	High Similarity	NPC7943
0.9122	High Similarity	NPC22005
0.9122	High Similarity	NPC123202
0.9116	High Similarity	NPC196137
0.9116	High Similarity	NPC134621
0.9116	High Similarity	NPC29577
0.9116	High Similarity	NPC1886
0.9103	High Similarity	NPC477272
0.9097	High Similarity	NPC183639
0.9097	High Similarity	NPC470671
0.9097	High Similarity	NPC474487
0.9097	High Similarity	NPC199458
0.9097	High Similarity	NPC131130
0.9097	High Similarity	NPC470672
0.9097	High Similarity	NPC474504
0.9079	High Similarity	NPC149618
0.9079	High Similarity	NPC89625
0.9073	High Similarity	NPC87708
0.906	High Similarity	NPC471641
0.906	High Similarity	NPC208303
0.906	High Similarity	NPC240253
0.906	High Similarity	NPC471642
0.906	High Similarity	NPC161864
0.906	High Similarity	NPC240622
0.9054	High Similarity	NPC473135
0.9054	High Similarity	NPC473132
0.9054	High Similarity	NPC181388
0.9054	High Similarity	NPC237208
0.9054	High Similarity	NPC470322
0.9054	High Similarity	NPC470676
0.9054	High Similarity	NPC473927
0.9048	High Similarity	NPC188632
0.9048	High Similarity	NPC95123
0.9048	High Similarity	NPC112791
0.9048	High Similarity	NPC196459
0.9048	High Similarity	NPC94794
0.9048	High Similarity	NPC151607
0.9048	High Similarity	NPC87609
0.9048	High Similarity	NPC66404
0.9048	High Similarity	NPC470296
0.9048	High Similarity	NPC42540
0.9041	High Similarity	NPC470555
0.9041	High Similarity	NPC105648
0.9041	High Similarity	NPC250755
0.9034	High Similarity	NPC19476
0.9034	High Similarity	NPC23257
0.9034	High Similarity	NPC241975
0.9034	High Similarity	NPC472343
0.9028	High Similarity	NPC138047
0.9028	High Similarity	NPC474624
0.9028	High Similarity	NPC131782
0.9021	High Similarity	NPC242712
0.9021	High Similarity	NPC50455
0.902	High Similarity	NPC146211
0.9013	High Similarity	NPC280530
0.9013	High Similarity	NPC95842
0.9013	High Similarity	NPC178964
0.9007	High Similarity	NPC232645
0.9007	High Similarity	NPC72958
0.9	High Similarity	NPC6923
0.9	High Similarity	NPC269420
0.9	High Similarity	NPC469932
0.8993	High Similarity	NPC140120
0.8993	High Similarity	NPC249942
0.8993	High Similarity	NPC297886
0.8993	High Similarity	NPC34802
0.8986	High Similarity	NPC469953
0.8986	High Similarity	NPC470673
0.8986	High Similarity	NPC473692
0.8986	High Similarity	NPC117716
0.8986	High Similarity	NPC469935
0.8986	High Similarity	NPC470674
0.8986	High Similarity	NPC178627
0.898	High Similarity	NPC1534
0.898	High Similarity	NPC159721
0.898	High Similarity	NPC472006
0.898	High Similarity	NPC84266
0.898	High Similarity	NPC36181
0.8974	High Similarity	NPC473022
0.8973	High Similarity	NPC221173
0.8973	High Similarity	NPC471587
0.8973	High Similarity	NPC67650
0.8973	High Similarity	NPC1704
0.8973	High Similarity	NPC220106
0.8966	High Similarity	NPC219584
0.8966	High Similarity	NPC470083
0.8966	High Similarity	NPC57380
0.8961	High Similarity	NPC272196
0.8961	High Similarity	NPC263483
0.8958	High Similarity	NPC174999
0.8947	High Similarity	NPC40356
0.8947	High Similarity	NPC142527
0.8947	High Similarity	NPC45934
0.8947	High Similarity	NPC175978
0.8947	High Similarity	NPC154683
0.894	High Similarity	NPC325983
0.894	High Similarity	NPC227122
0.894	High Similarity	NPC60413
0.894	High Similarity	NPC295036
0.8933	High Similarity	NPC2569
0.8933	High Similarity	NPC469933
0.8933	High Similarity	NPC172329
0.8926	High Similarity	NPC57470
0.8926	High Similarity	NPC477955
0.8926	High Similarity	NPC196114
0.8919	High Similarity	NPC219915
0.8919	High Similarity	NPC189650
0.8919	High Similarity	NPC11700
0.8912	High Similarity	NPC64908
0.8912	High Similarity	NPC474385
0.8912	High Similarity	NPC96692
0.8912	High Similarity	NPC118840
0.8912	High Similarity	NPC147688
0.8912	High Similarity	NPC205006
0.8912	High Similarity	NPC182255
0.8912	High Similarity	NPC94076
0.8912	High Similarity	NPC282300
0.8912	High Similarity	NPC156590
0.8904	High Similarity	NPC96565
0.8904	High Similarity	NPC216978
0.8904	High Similarity	NPC55018
0.8904	High Similarity	NPC301217
0.8904	High Similarity	NPC303633
0.8904	High Similarity	NPC220062
0.8897	High Similarity	NPC332594
0.8889	High Similarity	NPC151113
0.8889	High Similarity	NPC158481
0.8889	High Similarity	NPC477691
0.8889	High Similarity	NPC101752
0.8889	High Similarity	NPC214632
0.8882	High Similarity	NPC305965
0.8881	High Similarity	NPC93756
0.8881	High Similarity	NPC175943
0.8881	High Similarity	NPC108113
0.8874	High Similarity	NPC164205
0.8874	High Similarity	NPC473978
0.8874	High Similarity	NPC70764
0.8874	High Similarity	NPC104236
0.8874	High Similarity	NPC474052
0.8868	High Similarity	NPC76647
0.8867	High Similarity	NPC12305
0.8867	High Similarity	NPC142863
0.8867	High Similarity	NPC137296
0.8867	High Similarity	NPC474108
0.8867	High Similarity	NPC180477
0.8867	High Similarity	NPC177995
0.8859	High Similarity	NPC472034
0.8859	High Similarity	NPC271288
0.8859	High Similarity	NPC75694
0.8859	High Similarity	NPC71184
0.8859	High Similarity	NPC206212
0.8859	High Similarity	NPC311741
0.8859	High Similarity	NPC326500
0.8859	High Similarity	NPC32470
0.8859	High Similarity	NPC234629
0.8851	High Similarity	NPC469542
0.8851	High Similarity	NPC299080
0.8851	High Similarity	NPC62840
0.8851	High Similarity	NPC11561
0.8851	High Similarity	NPC293852
0.8851	High Similarity	NPC217083

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC158866 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	307
0.1-0.2	933
0.2-0.3	1530
0.3-0.4	2406
0.4-0.5	2068
0.5-0.6	1180
0.6-0.7	505
0.7-0.8	178
0.8-0.85	44
0.85-0.9	9
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9097	High Similarity	NPD970	Clinical (unspecified phase)
0.8889	High Similarity	NPD7819	Suspended
0.8859	High Similarity	NPD2534	Approved
0.8859	High Similarity	NPD2533	Approved
0.8859	High Similarity	NPD2532	Approved
0.8733	High Similarity	NPD4378	Clinical (unspecified phase)
0.8609	High Similarity	NPD7410	Clinical (unspecified phase)
0.8591	High Similarity	NPD3750	Approved
0.8571	High Similarity	NPD7473	Discontinued
0.85	High Similarity	NPD6232	Discontinued
0.8467	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD6959	Discontinued
0.8408	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD7411	Suspended
0.8387	Intermediate Similarity	NPD3226	Approved
0.8367	Intermediate Similarity	NPD1607	Approved
0.8365	Intermediate Similarity	NPD3749	Approved
0.8365	Intermediate Similarity	NPD7075	Discontinued
0.8354	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD6599	Discontinued
0.8322	Intermediate Similarity	NPD6100	Approved
0.8322	Intermediate Similarity	NPD6099	Approved
0.8301	Intermediate Similarity	NPD1511	Approved
0.8291	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8278	Intermediate Similarity	NPD1243	Approved
0.8278	Intermediate Similarity	NPD2800	Approved
0.8267	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD2346	Discontinued
0.8267	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD3748	Approved
0.8255	Intermediate Similarity	NPD2799	Discontinued
0.8255	Intermediate Similarity	NPD1510	Phase 2
0.8231	Intermediate Similarity	NPD1240	Approved
0.8228	Intermediate Similarity	NPD6801	Discontinued
0.8212	Intermediate Similarity	NPD1549	Phase 2
0.82	Intermediate Similarity	NPD2796	Approved
0.82	Intermediate Similarity	NPD2935	Discontinued
0.82	Intermediate Similarity	NPD1551	Phase 2
0.8194	Intermediate Similarity	NPD1512	Approved
0.8187	Intermediate Similarity	NPD7768	Phase 2
0.8182	Intermediate Similarity	NPD6799	Approved
0.8176	Intermediate Similarity	NPD2801	Approved
0.8171	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD5711	Approved
0.816	Intermediate Similarity	NPD5710	Approved
0.8133	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD5844	Phase 1
0.8125	Intermediate Similarity	NPD3817	Phase 2
0.8113	Intermediate Similarity	NPD1934	Approved
0.8101	Intermediate Similarity	NPD4380	Phase 2
0.8039	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD920	Approved
0.8	Intermediate Similarity	NPD6651	Approved
0.8	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7963	Intermediate Similarity	NPD3882	Suspended
0.7949	Intermediate Similarity	NPD7390	Discontinued
0.7914	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD4625	Phase 3
0.7898	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD6559	Discontinued
0.7871	Intermediate Similarity	NPD4628	Phase 3
0.7866	Intermediate Similarity	NPD919	Approved
0.7852	Intermediate Similarity	NPD2313	Discontinued
0.7852	Intermediate Similarity	NPD3268	Approved
0.7852	Intermediate Similarity	NPD411	Approved
0.7847	Intermediate Similarity	NPD422	Phase 1
0.7843	Intermediate Similarity	NPD5406	Approved
0.7843	Intermediate Similarity	NPD5404	Approved
0.7843	Intermediate Similarity	NPD5405	Approved
0.7843	Intermediate Similarity	NPD5408	Approved
0.7824	Intermediate Similarity	NPD5953	Discontinued
0.7818	Intermediate Similarity	NPD5494	Approved
0.7812	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD9717	Approved
0.7793	Intermediate Similarity	NPD1608	Approved
0.7778	Intermediate Similarity	NPD4308	Phase 3
0.7755	Intermediate Similarity	NPD2797	Approved
0.7755	Intermediate Similarity	NPD1203	Approved
0.7751	Intermediate Similarity	NPD3818	Discontinued
0.7744	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD4749	Approved
0.7738	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD6166	Phase 2
0.7733	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD1465	Phase 2
0.7708	Intermediate Similarity	NPD4626	Approved
0.7706	Intermediate Similarity	NPD7054	Approved
0.7706	Intermediate Similarity	NPD7286	Phase 2
0.7697	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD5124	Phase 1
0.7688	Intermediate Similarity	NPD5403	Approved
0.7687	Intermediate Similarity	NPD1283	Approved
0.7684	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD5402	Approved
0.7677	Intermediate Similarity	NPD2344	Approved
0.7673	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD7472	Approved
0.7661	Intermediate Similarity	NPD7074	Phase 3
0.7643	Intermediate Similarity	NPD7003	Approved
0.763	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD7229	Phase 3
0.7616	Intermediate Similarity	NPD6797	Phase 2
0.7586	Intermediate Similarity	NPD17	Approved
0.7586	Intermediate Similarity	NPD8312	Approved
0.7586	Intermediate Similarity	NPD8313	Approved
0.7584	Intermediate Similarity	NPD2798	Approved
0.7582	Intermediate Similarity	NPD447	Suspended
0.7576	Intermediate Similarity	NPD4288	Approved
0.7572	Intermediate Similarity	NPD7251	Discontinued
0.7562	Intermediate Similarity	NPD5401	Approved
0.7548	Intermediate Similarity	NPD7033	Discontinued
0.7529	Intermediate Similarity	NPD7808	Phase 3
0.7517	Intermediate Similarity	NPD5691	Approved
0.7517	Intermediate Similarity	NPD3267	Approved
0.7517	Intermediate Similarity	NPD3266	Approved
0.7516	Intermediate Similarity	NPD4060	Phase 1
0.7516	Intermediate Similarity	NPD4307	Phase 2
0.7516	Intermediate Similarity	NPD943	Approved
0.75	Intermediate Similarity	NPD3764	Approved
0.75	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1296	Phase 2
0.75	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7458	Discontinued
0.7484	Intermediate Similarity	NPD2309	Approved
0.7483	Intermediate Similarity	NPD1281	Approved
0.7483	Intermediate Similarity	NPD1201	Approved
0.7483	Intermediate Similarity	NPD6832	Phase 2
0.7468	Intermediate Similarity	NPD230	Phase 1
0.7456	Intermediate Similarity	NPD7199	Phase 2
0.7456	Intermediate Similarity	NPD1247	Approved
0.7442	Intermediate Similarity	NPD7177	Discontinued
0.7436	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6273	Approved
0.7403	Intermediate Similarity	NPD2979	Phase 3
0.74	Intermediate Similarity	NPD1470	Approved
0.7374	Intermediate Similarity	NPD4287	Approved
0.7374	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4908	Phase 1
0.7368	Intermediate Similarity	NPD3926	Phase 2
0.7362	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD8150	Discontinued
0.7355	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD37	Approved
0.7347	Intermediate Similarity	NPD1778	Approved
0.7342	Intermediate Similarity	NPD1471	Phase 3
0.7338	Intermediate Similarity	NPD8032	Phase 2
0.7337	Intermediate Similarity	NPD6234	Discontinued
0.7333	Intermediate Similarity	NPD3225	Approved
0.7329	Intermediate Similarity	NPD9545	Approved
0.7321	Intermediate Similarity	NPD4966	Approved
0.7321	Intermediate Similarity	NPD4965	Approved
0.7321	Intermediate Similarity	NPD4967	Phase 2
0.7314	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD9493	Approved
0.7308	Intermediate Similarity	NPD4360	Phase 2
0.7308	Intermediate Similarity	NPD4363	Phase 3
0.7289	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD1164	Approved
0.7279	Intermediate Similarity	NPD1651	Approved
0.7278	Intermediate Similarity	NPD2438	Suspended
0.7278	Intermediate Similarity	NPD4476	Approved
0.7278	Intermediate Similarity	NPD4477	Approved
0.7273	Intermediate Similarity	NPD7435	Discontinued
0.7268	Intermediate Similarity	NPD4361	Phase 2
0.7268	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD8434	Phase 2
0.725	Intermediate Similarity	NPD2654	Approved
0.7248	Intermediate Similarity	NPD1610	Phase 2
0.7241	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6002	Phase 3
0.7233	Intermediate Similarity	NPD6005	Phase 3
0.7233	Intermediate Similarity	NPD6004	Phase 3
0.7233	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD6696	Suspended
0.7204	Intermediate Similarity	NPD6776	Approved
0.7204	Intermediate Similarity	NPD6781	Approved
0.7204	Intermediate Similarity	NPD6777	Approved
0.7204	Intermediate Similarity	NPD6782	Approved
0.7204	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD6778	Approved
0.7204	Intermediate Similarity	NPD6780	Approved
0.7204	Intermediate Similarity	NPD6779	Approved
0.72	Intermediate Similarity	NPD3972	Approved
0.7188	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7783	Phase 2
0.7178	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD8151	Discontinued
0.717	Intermediate Similarity	NPD2531	Phase 2
0.7143	Intermediate Similarity	NPD3751	Discontinued

Structure

NPC158866 OpenBabel07101719122D 28 29 0 0 1 0 0 0 0 0999 V2000 -6.8510 0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0758 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 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 -1.8320 -0.7588 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 -6.4028 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 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 -7.1099 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 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 -5.4368 -0.8282 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 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1780 0.1378 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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 23 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 5 1 1 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46872461
ChEMBL	CHEMBL1171259
ZINC

Physicochemical Properties

Molecular Weight:	386.21
ALogP:	2.2143
MLogP:	3.44
XLogP:	4.903
# Rotatable Bonds:	15
Polar Surface Area:	83.83
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	28

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