NPASS Natural Product

Natural Product: NPC155101

Natural Product ID:	NPC155101
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C16H12O10
Standard InCHIKey:	FFXNWXXYPHZXTP-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C16H12O10/c1-23-8(18)4-6-10-9-5(14(20)26-13(10)16(22)24-2)3-7(17)11(19)12(9)25-15(6)21/h3,13,17,19H,4H2,1-2H3/t13-/m0/s1
Canonical SMILES:	COC(=O)[C@H]1OC(=O)c2c3c1c(CC(=O)OC)c(=O)oc3c(c(c2)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
NPO2922	Botryosphaeria berengeriana	Species	Botryosphaeriaceae	Eukaryota				UNPD*
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	19500	nM	24679441

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 NPC155101 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	306
0.1-0.2	1247
0.2-0.3	2782
0.3-0.4	6056
0.4-0.5	6669
0.5-0.6	2921
0.6-0.7	3633
0.7-0.8	5261
0.8-0.85	1716
0.85-0.9	287
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9172	High Similarity	NPC40702
0.9172	High Similarity	NPC267627
0.9172	High Similarity	NPC37502
0.9161	High Similarity	NPC144801
0.9161	High Similarity	NPC43872
0.9161	High Similarity	NPC116850
0.9161	High Similarity	NPC238672
0.9161	High Similarity	NPC197188
0.9161	High Similarity	NPC291510
0.9108	High Similarity	NPC247713
0.9032	High Similarity	NPC228662
0.8994	High Similarity	NPC24627
0.8951	High Similarity	NPC20237
0.8944	High Similarity	NPC249181
0.8931	High Similarity	NPC87317
0.8924	High Similarity	NPC54928
0.8917	High Similarity	NPC178134
0.8896	High Similarity	NPC283041
0.8889	High Similarity	NPC191930
0.8889	High Similarity	NPC142614
0.8882	High Similarity	NPC471745
0.8875	High Similarity	NPC53889
0.8875	High Similarity	NPC471744
0.8861	High Similarity	NPC16082
0.8861	High Similarity	NPC82592
0.8854	High Similarity	NPC161159
0.8839	High Similarity	NPC107636
0.8834	High Similarity	NPC477517
0.8831	High Similarity	NPC268366
0.882	High Similarity	NPC112418
0.8805	High Similarity	NPC227062
0.8805	High Similarity	NPC318432
0.8805	High Similarity	NPC88803
0.8805	High Similarity	NPC300845
0.8805	High Similarity	NPC250436
0.8805	High Similarity	NPC150227
0.8805	High Similarity	NPC104983
0.8805	High Similarity	NPC291948
0.8797	High Similarity	NPC281477
0.8797	High Similarity	NPC125487
0.8797	High Similarity	NPC281703
0.8795	High Similarity	NPC263119
0.8795	High Similarity	NPC473550
0.8795	High Similarity	NPC46640
0.8795	High Similarity	NPC34436
0.8795	High Similarity	NPC219600
0.8795	High Similarity	NPC166674
0.879	High Similarity	NPC265862
0.879	High Similarity	NPC92747
0.879	High Similarity	NPC75695
0.8788	High Similarity	NPC181778
0.8758	High Similarity	NPC24164
0.8758	High Similarity	NPC200594
0.875	High Similarity	NPC160512
0.875	High Similarity	NPC190020
0.875	High Similarity	NPC114179
0.875	High Similarity	NPC156818
0.875	High Similarity	NPC68324
0.875	High Similarity	NPC84935
0.875	High Similarity	NPC289322
0.875	High Similarity	NPC38779
0.875	High Similarity	NPC77679
0.8742	High Similarity	NPC20541
0.8742	High Similarity	NPC199926
0.8734	High Similarity	NPC123886
0.8727	High Similarity	NPC280493
0.8726	High Similarity	NPC96501
0.8712	High Similarity	NPC67959
0.8696	High Similarity	NPC193842
0.8696	High Similarity	NPC55738
0.869	High Similarity	NPC473713
0.8688	High Similarity	NPC265511
0.8688	High Similarity	NPC268161
0.8688	High Similarity	NPC250922
0.8683	High Similarity	NPC4390
0.8679	High Similarity	NPC162351
0.8679	High Similarity	NPC58382
0.8675	High Similarity	NPC124470
0.8675	High Similarity	NPC109827
0.8671	High Similarity	NPC133953
0.8671	High Similarity	NPC28274
0.8671	High Similarity	NPC50403
0.8662	High Similarity	NPC9099
0.8662	High Similarity	NPC473091
0.8645	High Similarity	NPC262282
0.8642	High Similarity	NPC301089
0.8642	High Similarity	NPC239966
0.8642	High Similarity	NPC203020
0.8642	High Similarity	NPC130955
0.8636	High Similarity	NPC134975
0.8634	High Similarity	NPC472438
0.8634	High Similarity	NPC78302
0.8634	High Similarity	NPC1913
0.8634	High Similarity	NPC235215
0.8634	High Similarity	NPC52530
0.8634	High Similarity	NPC471479
0.8634	High Similarity	NPC471515
0.8634	High Similarity	NPC163524
0.8634	High Similarity	NPC176665
0.8634	High Similarity	NPC7973
0.8634	High Similarity	NPC287979
0.8634	High Similarity	NPC305663
0.8634	High Similarity	NPC29841
0.8625	High Similarity	NPC145425
0.8625	High Similarity	NPC80534
0.8625	High Similarity	NPC79998
0.8625	High Similarity	NPC56786
0.8625	High Similarity	NPC16286
0.8623	High Similarity	NPC153755
0.8623	High Similarity	NPC476370
0.8623	High Similarity	NPC175107
0.8623	High Similarity	NPC190003
0.8623	High Similarity	NPC158226
0.8616	High Similarity	NPC475116
0.8616	High Similarity	NPC295646
0.8616	High Similarity	NPC82325
0.8616	High Similarity	NPC55205
0.8616	High Similarity	NPC310661
0.8616	High Similarity	NPC105827
0.8616	High Similarity	NPC279989
0.8614	High Similarity	NPC138927
0.8614	High Similarity	NPC163130
0.8614	High Similarity	NPC165979
0.8608	High Similarity	NPC103509
0.8606	High Similarity	NPC207575
0.8606	High Similarity	NPC13481
0.8606	High Similarity	NPC472452
0.8599	High Similarity	NPC98809
0.8599	High Similarity	NPC476394
0.8598	High Similarity	NPC327809
0.8598	High Similarity	NPC134047
0.8598	High Similarity	NPC476822
0.8598	High Similarity	NPC223006
0.8598	High Similarity	NPC173729
0.8598	High Similarity	NPC272750
0.8598	High Similarity	NPC300984
0.8598	High Similarity	NPC474350
0.8589	High Similarity	NPC308992
0.8589	High Similarity	NPC173137
0.858	High Similarity	NPC289811
0.858	High Similarity	NPC300943
0.858	High Similarity	NPC191459
0.858	High Similarity	NPC152166
0.858	High Similarity	NPC18772
0.858	High Similarity	NPC477410
0.858	High Similarity	NPC253634
0.858	High Similarity	NPC472385
0.858	High Similarity	NPC143828
0.858	High Similarity	NPC7846
0.858	High Similarity	NPC105242
0.858	High Similarity	NPC160780
0.858	High Similarity	NPC130894
0.858	High Similarity	NPC297574
0.858	High Similarity	NPC115798
0.858	High Similarity	NPC19687
0.858	High Similarity	NPC261004
0.858	High Similarity	NPC25495
0.858	High Similarity	NPC4481
0.858	High Similarity	NPC204854
0.858	High Similarity	NPC22472
0.858	High Similarity	NPC238381
0.858	High Similarity	NPC176300
0.858	High Similarity	NPC18607
0.858	High Similarity	NPC288669
0.858	High Similarity	NPC198324
0.858	High Similarity	NPC9609
0.8571	High Similarity	NPC55619
0.8571	High Similarity	NPC247017
0.8571	High Similarity	NPC245546
0.8571	High Similarity	NPC200388
0.8571	High Similarity	NPC98661
0.8571	High Similarity	NPC326037
0.8571	High Similarity	NPC153512
0.8571	High Similarity	NPC266960
0.8571	High Similarity	NPC474638
0.8571	High Similarity	NPC13858
0.8571	High Similarity	NPC476374
0.8571	High Similarity	NPC474520
0.8571	High Similarity	NPC43243
0.8571	High Similarity	NPC471500
0.8571	High Similarity	NPC320825
0.8571	High Similarity	NPC100916
0.8563	High Similarity	NPC155763
0.8563	High Similarity	NPC20505
0.8563	High Similarity	NPC235260
0.8563	High Similarity	NPC244776
0.8563	High Similarity	NPC116864
0.8563	High Similarity	NPC206123
0.8562	High Similarity	NPC78326
0.8562	High Similarity	NPC179126
0.8562	High Similarity	NPC236223
0.8562	High Similarity	NPC270620
0.8555	High Similarity	NPC475360
0.8554	High Similarity	NPC226304
0.8554	High Similarity	NPC265530
0.8554	High Similarity	NPC116745
0.8554	High Similarity	NPC473818
0.8554	High Similarity	NPC325555
0.8553	High Similarity	NPC260895
0.8553	High Similarity	NPC70016

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC155101 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	893
0.2-0.3	1995
0.3-0.4	2566
0.4-0.5	1811
0.5-0.6	981
0.6-0.7	444
0.7-0.8	128
0.8-0.85	28
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8917	High Similarity	NPD1465	Phase 2
0.8805	High Similarity	NPD4868	Clinical (unspecified phase)
0.8625	High Similarity	NPD3817	Phase 2
0.8521	High Similarity	NPD4338	Clinical (unspecified phase)
0.85	High Similarity	NPD1934	Approved
0.8457	Intermediate Similarity	NPD3882	Suspended
0.8402	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8393	Intermediate Similarity	NPD5844	Phase 1
0.8333	Intermediate Similarity	NPD2801	Approved
0.8323	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD6166	Phase 2
0.8323	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8294	Intermediate Similarity	NPD6797	Phase 2
0.8293	Intermediate Similarity	NPD7075	Discontinued
0.8246	Intermediate Similarity	NPD7251	Discontinued
0.8239	Intermediate Similarity	NPD1512	Approved
0.8225	Intermediate Similarity	NPD3818	Discontinued
0.8224	Intermediate Similarity	NPD230	Phase 1
0.8221	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD6232	Discontinued
0.8198	Intermediate Similarity	NPD7808	Phase 3
0.8176	Intermediate Similarity	NPD7054	Approved
0.816	Intermediate Similarity	NPD6801	Discontinued
0.8141	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD7472	Approved
0.8113	Intermediate Similarity	NPD1511	Approved
0.811	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD5402	Approved
0.8059	Intermediate Similarity	NPD7473	Discontinued
0.8025	Intermediate Similarity	NPD1653	Approved
0.8023	Intermediate Similarity	NPD7074	Phase 3
0.8	Intermediate Similarity	NPD7819	Suspended
0.8	Intermediate Similarity	NPD6799	Approved
0.7941	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD3750	Approved
0.7917	Intermediate Similarity	NPD919	Approved
0.7917	Intermediate Similarity	NPD6234	Discontinued
0.7875	Intermediate Similarity	NPD6190	Approved
0.7857	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD5403	Approved
0.784	Intermediate Similarity	NPD5401	Approved
0.7818	Intermediate Similarity	NPD6599	Discontinued
0.7818	Intermediate Similarity	NPD4380	Phase 2
0.7803	Intermediate Similarity	NPD3751	Discontinued
0.7765	Intermediate Similarity	NPD5494	Approved
0.7759	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD447	Suspended
0.7753	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD2534	Approved
0.773	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD2532	Approved
0.773	Intermediate Similarity	NPD2533	Approved
0.7725	Intermediate Similarity	NPD37	Approved
0.7719	Intermediate Similarity	NPD7199	Phase 2
0.7719	Intermediate Similarity	NPD6959	Discontinued
0.7701	Intermediate Similarity	NPD7228	Approved
0.7692	Intermediate Similarity	NPD4966	Approved
0.7692	Intermediate Similarity	NPD4965	Approved
0.7692	Intermediate Similarity	NPD4967	Phase 2
0.7688	Intermediate Similarity	NPD1549	Phase 2
0.7647	Intermediate Similarity	NPD3749	Approved
0.7637	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD7685	Pre-registration
0.7625	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD1247	Approved
0.761	Intermediate Similarity	NPD3748	Approved
0.761	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD4628	Phase 3
0.758	Intermediate Similarity	NPD1613	Approved
0.758	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD7411	Suspended
0.7545	Intermediate Similarity	NPD3226	Approved
0.753	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD5353	Approved
0.7529	Intermediate Similarity	NPD3926	Phase 2
0.7527	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1510	Phase 2
0.75	Intermediate Similarity	NPD9269	Phase 2
0.7485	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD9494	Approved
0.7471	Intermediate Similarity	NPD3787	Discontinued
0.7453	Intermediate Similarity	NPD2796	Approved
0.7452	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD6559	Discontinued
0.7427	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD920	Approved
0.7386	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD1551	Phase 2
0.7322	Intermediate Similarity	NPD8434	Phase 2
0.732	Intermediate Similarity	NPD422	Phase 1
0.7317	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD2800	Approved
0.7317	Intermediate Similarity	NPD1652	Phase 2
0.7305	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD7768	Phase 2
0.7278	Intermediate Similarity	NPD3027	Phase 3
0.7273	Intermediate Similarity	NPD5710	Approved
0.7273	Intermediate Similarity	NPD5711	Approved
0.725	Intermediate Similarity	NPD943	Approved
0.725	Intermediate Similarity	NPD4060	Phase 1
0.725	Intermediate Similarity	NPD1240	Approved
0.7246	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.724	Intermediate Similarity	NPD7435	Discontinued
0.7239	Intermediate Similarity	NPD6099	Approved
0.7239	Intermediate Similarity	NPD6100	Approved
0.7238	Intermediate Similarity	NPD7240	Approved
0.7237	Intermediate Similarity	NPD9268	Approved
0.7233	Intermediate Similarity	NPD6798	Discontinued
0.7232	Intermediate Similarity	NPD5242	Approved
0.7216	Intermediate Similarity	NPD8127	Discontinued
0.7212	Intermediate Similarity	NPD1243	Approved
0.7205	Intermediate Similarity	NPD1933	Approved
0.7205	Intermediate Similarity	NPD6355	Discontinued
0.7202	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD2346	Discontinued
0.7188	Intermediate Similarity	NPD6233	Phase 2
0.7173	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD1607	Approved
0.7158	Intermediate Similarity	NPD8313	Approved
0.7158	Intermediate Similarity	NPD8312	Approved
0.7143	Intermediate Similarity	NPD8151	Discontinued
0.7135	Intermediate Similarity	NPD8150	Discontinued
0.7135	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD2935	Discontinued
0.7126	Intermediate Similarity	NPD4288	Approved
0.7105	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD5124	Phase 1
0.7099	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7266	Discontinued
0.7088	Intermediate Similarity	NPD5953	Discontinued
0.7083	Intermediate Similarity	NPD6780	Approved
0.7083	Intermediate Similarity	NPD6776	Approved
0.7083	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6781	Approved
0.7083	Intermediate Similarity	NPD6777	Approved
0.7083	Intermediate Similarity	NPD6778	Approved
0.7083	Intermediate Similarity	NPD6779	Approved
0.7083	Intermediate Similarity	NPD6782	Approved
0.7079	Intermediate Similarity	NPD7229	Phase 3
0.7073	Intermediate Similarity	NPD4308	Phase 3
0.7073	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD9545	Approved
0.7052	Intermediate Similarity	NPD6385	Approved
0.7052	Intermediate Similarity	NPD6386	Approved
0.7051	Intermediate Similarity	NPD9717	Approved
0.7025	Intermediate Similarity	NPD1203	Approved
0.7025	Intermediate Similarity	NPD2797	Approved
0.702	Intermediate Similarity	NPD7874	Approved
0.702	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD3268	Approved
0.7019	Intermediate Similarity	NPD3764	Approved
0.7011	Intermediate Similarity	NPD7549	Discontinued
0.7	Intermediate Similarity	NPD3146	Approved
0.7	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6832	Phase 2
0.6994	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD7286	Phase 2
0.6962	Remote Similarity	NPD3225	Approved
0.6959	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD2493	Approved
0.6959	Remote Similarity	NPD6273	Approved
0.6959	Remote Similarity	NPD2494	Approved
0.6957	Remote Similarity	NPD7039	Approved
0.6957	Remote Similarity	NPD7038	Approved
0.6954	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD1608	Approved
0.6935	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7907	Approved
0.6923	Remote Similarity	NPD2354	Approved
0.6914	Remote Similarity	NPD411	Approved
0.6914	Remote Similarity	NPD2313	Discontinued
0.6914	Remote Similarity	NPD1296	Phase 2
0.6906	Remote Similarity	NPD2403	Approved
0.6906	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.69	Remote Similarity	NPD7783	Phase 2
0.69	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD4908	Phase 1
0.6888	Remote Similarity	NPD7697	Approved
0.6888	Remote Similarity	NPD7696	Phase 3
0.6888	Remote Similarity	NPD7698	Approved
0.6886	Remote Similarity	NPD5762	Approved
0.6886	Remote Similarity	NPD2344	Approved
0.6886	Remote Similarity	NPD5763	Approved
0.6879	Remote Similarity	NPD1610	Phase 2
0.6875	Remote Similarity	NPD8455	Phase 2
0.6872	Remote Similarity	NPD3452	Approved
0.6872	Remote Similarity	NPD3450	Approved
0.6871	Remote Similarity	NPD4062	Phase 3
0.6867	Remote Similarity	NPD7033	Discontinued
0.6867	Remote Similarity	NPD2799	Discontinued
0.6864	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD4110	Phase 3

Structure

CID155101 OpenBabel06191715522D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.6435 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 3.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 1.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 2.9102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6612 2.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 3.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 0.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 2.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 3.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 4.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 3.0405 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 0.8250 3.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 1 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	77461168
ChEMBL	CHEMBL3236504
ZINC

Physicochemical Properties

Molecular Weight:	364.04
ALogP:	-1.1261
MLogP:	2.12
XLogP:	-0.86
# Rotatable Bonds:	9
Polar Surface Area:	145.66
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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