NPASS Natural Product

Natural Product: NPC103307

Natural Product ID:	NPC103307
Common Name:	Derrisin
IUPAC Name:
Synonyms:	Derrisin
Molecular Formula:	C23H24O8
Standard InCHIKey:	KANDATZVPJBSEB-HBCLNWRISA-N
Standard InCHI:	InChI=1S/C23H24O8/c1-23(2)22(26)20(25)18-12(31-23)6-5-10-19(24)17-11-7-14(27-3)15(28-4)8-13(11)29-9-16(17)30-21(10)18/h5-8,16-17,20,22,25-26H,9H2,1-4H3/t16-,17+,20+,22-/m1/s1
Canonical SMILES:	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1c(cc2)OC([C@@H]([C@H]1O)O)(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
NPO32669	derris malaccensis plain	Species	Fabaceae	Eukaryota				PMID[11975515]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT451	Organism	Helicobacter pylori	Helicobacter pylori	MIC	=	85	ug/ml	23317013

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 NPC103307 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	346
0.1-0.2	1158
0.2-0.3	2354
0.3-0.4	5457
0.4-0.5	7049
0.5-0.6	3371
0.6-0.7	3267
0.7-0.8	4459
0.8-0.85	1947
0.85-0.9	1218
0.9-0.95	256
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9752	High Similarity	NPC74559
0.9571	High Similarity	NPC121333
0.9568	High Similarity	NPC326877
0.9565	High Similarity	NPC128293
0.9565	High Similarity	NPC120593
0.9565	High Similarity	NPC173292
0.9506	High Similarity	NPC8965
0.9448	High Similarity	NPC177480
0.9448	High Similarity	NPC152477
0.9448	High Similarity	NPC242395
0.9437	High Similarity	NPC165549
0.9405	High Similarity	NPC473883
0.9387	High Similarity	NPC477154
0.9387	High Similarity	NPC14662
0.9387	High Similarity	NPC117854
0.9387	High Similarity	NPC6588
0.9383	High Similarity	NPC234052
0.9379	High Similarity	NPC220912
0.9379	High Similarity	NPC474034
0.9379	High Similarity	NPC474033
0.9375	High Similarity	NPC471976
0.9321	High Similarity	NPC273959
0.9317	High Similarity	NPC134783
0.9317	High Similarity	NPC228383
0.9317	High Similarity	NPC266314
0.9317	High Similarity	NPC472632
0.9317	High Similarity	NPC3629
0.9313	High Similarity	NPC473990
0.9286	High Similarity	NPC185275
0.9268	High Similarity	NPC243877
0.9264	High Similarity	NPC62261
0.9264	High Similarity	NPC50960
0.9264	High Similarity	NPC224280
0.9259	High Similarity	NPC83922
0.9259	High Similarity	NPC474150
0.9259	High Similarity	NPC52204
0.9259	High Similarity	NPC472448
0.9259	High Similarity	NPC474162
0.9255	High Similarity	NPC298093
0.9255	High Similarity	NPC475784
0.9255	High Similarity	NPC174953
0.925	High Similarity	NPC181960
0.9226	High Similarity	NPC265380
0.9217	High Similarity	NPC262580
0.9217	High Similarity	NPC81332
0.9217	High Similarity	NPC267254
0.9217	High Similarity	NPC271848
0.9217	High Similarity	NPC289396
0.9217	High Similarity	NPC212038
0.9207	High Similarity	NPC472449
0.9207	High Similarity	NPC471213
0.9207	High Similarity	NPC119589
0.9202	High Similarity	NPC248638
0.9202	High Similarity	NPC152659
0.9202	High Similarity	NPC146134
0.9202	High Similarity	NPC41301
0.9202	High Similarity	NPC124038
0.9202	High Similarity	NPC236521
0.9198	High Similarity	NPC471211
0.9198	High Similarity	NPC167678
0.9198	High Similarity	NPC26326
0.9198	High Similarity	NPC29876
0.9198	High Similarity	NPC471212
0.9198	High Similarity	NPC474038
0.9198	High Similarity	NPC471210
0.9198	High Similarity	NPC472634
0.9193	High Similarity	NPC250214
0.9193	High Similarity	NPC187792
0.9193	High Similarity	NPC95936
0.9172	High Similarity	NPC324742
0.9167	High Similarity	NPC156635
0.9162	High Similarity	NPC239549
0.9162	High Similarity	NPC51774
0.9162	High Similarity	NPC236191
0.9157	High Similarity	NPC472276
0.9157	High Similarity	NPC44558
0.9157	High Similarity	NPC293004
0.9152	High Similarity	NPC474024
0.9146	High Similarity	NPC472450
0.9146	High Similarity	NPC239752
0.9146	High Similarity	NPC275780
0.9146	High Similarity	NPC293319
0.9141	High Similarity	NPC476247
0.9141	High Similarity	NPC25152
0.9141	High Similarity	NPC472635
0.9141	High Similarity	NPC261470
0.9141	High Similarity	NPC229632
0.9136	High Similarity	NPC118256
0.9136	High Similarity	NPC204290
0.9136	High Similarity	NPC472631
0.9136	High Similarity	NPC476980
0.9136	High Similarity	NPC192686
0.9136	High Similarity	NPC472630
0.9136	High Similarity	NPC119209
0.913	High Similarity	NPC129684
0.913	High Similarity	NPC96167
0.913	High Similarity	NPC245758
0.913	High Similarity	NPC473272
0.913	High Similarity	NPC78225
0.913	High Similarity	NPC162869
0.913	High Similarity	NPC291508
0.913	High Similarity	NPC262286
0.913	High Similarity	NPC223787
0.913	High Similarity	NPC99597
0.913	High Similarity	NPC48208
0.913	High Similarity	NPC472598
0.913	High Similarity	NPC472910
0.913	High Similarity	NPC476981
0.913	High Similarity	NPC210084
0.913	High Similarity	NPC472911
0.913	High Similarity	NPC27337
0.913	High Similarity	NPC475267
0.913	High Similarity	NPC471209
0.913	High Similarity	NPC474208
0.913	High Similarity	NPC474055
0.913	High Similarity	NPC156057
0.913	High Similarity	NPC222814
0.913	High Similarity	NPC36852
0.913	High Similarity	NPC472914
0.913	High Similarity	NPC469584
0.913	High Similarity	NPC472913
0.913	High Similarity	NPC299520
0.913	High Similarity	NPC78071
0.913	High Similarity	NPC284820
0.913	High Similarity	NPC474836
0.9125	High Similarity	NPC37392
0.9125	High Similarity	NPC255807
0.9125	High Similarity	NPC472909
0.9125	High Similarity	NPC31018
0.9112	High Similarity	NPC67302
0.9107	High Similarity	NPC102028
0.9102	High Similarity	NPC257667
0.9102	High Similarity	NPC472454
0.9102	High Similarity	NPC301683
0.9102	High Similarity	NPC156977
0.9102	High Similarity	NPC186847
0.9102	High Similarity	NPC475155
0.9096	High Similarity	NPC472383
0.9096	High Similarity	NPC61791
0.9096	High Similarity	NPC288813
0.9096	High Similarity	NPC472381
0.9091	High Similarity	NPC13481
0.9091	High Similarity	NPC207575
0.9091	High Similarity	NPC39091
0.9091	High Similarity	NPC224851
0.9091	High Similarity	NPC170245
0.9091	High Similarity	NPC235610
0.9085	High Similarity	NPC472625
0.9085	High Similarity	NPC306321
0.9085	High Similarity	NPC186686
0.9085	High Similarity	NPC303460
0.9085	High Similarity	NPC189473
0.9085	High Similarity	NPC7483
0.9085	High Similarity	NPC23298
0.908	High Similarity	NPC471499
0.908	High Similarity	NPC259456
0.908	High Similarity	NPC142252
0.908	High Similarity	NPC198829
0.908	High Similarity	NPC40037
0.908	High Similarity	NPC61010
0.908	High Similarity	NPC474186
0.908	High Similarity	NPC474187
0.908	High Similarity	NPC173137
0.908	High Similarity	NPC308992
0.908	High Similarity	NPC472275
0.9074	High Similarity	NPC53545
0.9074	High Similarity	NPC204879
0.9074	High Similarity	NPC117418
0.9074	High Similarity	NPC152904
0.9068	High Similarity	NPC470600
0.9068	High Similarity	NPC68093
0.9068	High Similarity	NPC35038
0.9068	High Similarity	NPC235165
0.9068	High Similarity	NPC278778
0.9068	High Similarity	NPC472916
0.9068	High Similarity	NPC291878
0.9068	High Similarity	NPC303255
0.9068	High Similarity	NPC191146
0.9068	High Similarity	NPC138243
0.9068	High Similarity	NPC195796
0.9068	High Similarity	NPC255106
0.9064	High Similarity	NPC150977
0.9062	High Similarity	NPC472915
0.9048	High Similarity	NPC310794
0.9042	High Similarity	NPC183357
0.9042	High Similarity	NPC105511
0.9042	High Similarity	NPC194483
0.9042	High Similarity	NPC52353
0.9042	High Similarity	NPC21190
0.9042	High Similarity	NPC474434
0.9042	High Similarity	NPC102277
0.9042	High Similarity	NPC22195
0.9042	High Similarity	NPC279209
0.9042	High Similarity	NPC34287
0.9042	High Similarity	NPC471416
0.9036	High Similarity	NPC150131
0.9036	High Similarity	NPC260266
0.9036	High Similarity	NPC470456
0.9036	High Similarity	NPC158761
0.9036	High Similarity	NPC135345

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC103307 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	342
0.1-0.2	870
0.2-0.3	1668
0.3-0.4	2610
0.4-0.5	1938
0.5-0.6	1055
0.6-0.7	480
0.7-0.8	152
0.8-0.85	30
0.85-0.9	12
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9255	High Similarity	NPD5494	Approved
0.903	High Similarity	NPD6166	Phase 2
0.903	High Similarity	NPD6167	Clinical (unspecified phase)
0.903	High Similarity	NPD6168	Clinical (unspecified phase)
0.8944	High Similarity	NPD2393	Clinical (unspecified phase)
0.8929	High Similarity	NPD7074	Phase 3
0.8882	High Similarity	NPD1934	Approved
0.8827	High Similarity	NPD2801	Approved
0.8758	High Similarity	NPD4380	Phase 2
0.8757	High Similarity	NPD7054	Approved
0.8706	High Similarity	NPD7472	Approved
0.8647	High Similarity	NPD5844	Phase 1
0.8588	High Similarity	NPD3818	Discontinued
0.8555	High Similarity	NPD4338	Clinical (unspecified phase)
0.8555	High Similarity	NPD7808	Phase 3
0.8547	High Similarity	NPD6797	Phase 2
0.8497	Intermediate Similarity	NPD7251	Discontinued
0.8494	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8494	Intermediate Similarity	NPD3882	Suspended
0.8443	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD7075	Discontinued
0.8434	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8434	Intermediate Similarity	NPD3817	Phase 2
0.843	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD6959	Discontinued
0.8373	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD7819	Suspended
0.8333	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD5402	Approved
0.8314	Intermediate Similarity	NPD7473	Discontinued
0.8313	Intermediate Similarity	NPD6801	Discontinued
0.8272	Intermediate Similarity	NPD1511	Approved
0.8253	Intermediate Similarity	NPD7411	Suspended
0.8246	Intermediate Similarity	NPD6232	Discontinued
0.8221	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8221	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD1549	Phase 2
0.8171	Intermediate Similarity	NPD1512	Approved
0.8155	Intermediate Similarity	NPD1465	Phase 2
0.8125	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8081	Intermediate Similarity	NPD1247	Approved
0.8079	Intermediate Similarity	NPD6559	Discontinued
0.8077	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD2796	Approved
0.8046	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7967	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD3751	Discontinued
0.7939	Intermediate Similarity	NPD6799	Approved
0.7904	Intermediate Similarity	NPD5403	Approved
0.7889	Intermediate Similarity	NPD8312	Approved
0.7889	Intermediate Similarity	NPD8313	Approved
0.7888	Intermediate Similarity	NPD1510	Phase 2
0.7886	Intermediate Similarity	NPD3926	Phase 2
0.787	Intermediate Similarity	NPD6599	Discontinued
0.7829	Intermediate Similarity	NPD3787	Discontinued
0.7802	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD5401	Approved
0.7778	Intermediate Similarity	NPD6776	Approved
0.7778	Intermediate Similarity	NPD6779	Approved
0.7778	Intermediate Similarity	NPD6778	Approved
0.7778	Intermediate Similarity	NPD6777	Approved
0.7778	Intermediate Similarity	NPD6781	Approved
0.7778	Intermediate Similarity	NPD6782	Approved
0.7778	Intermediate Similarity	NPD6780	Approved
0.776	Intermediate Similarity	NPD8150	Discontinued
0.7759	Intermediate Similarity	NPD919	Approved
0.7753	Intermediate Similarity	NPD7228	Approved
0.775	Intermediate Similarity	NPD1240	Approved
0.7746	Intermediate Similarity	NPD7768	Phase 2
0.773	Intermediate Similarity	NPD2935	Discontinued
0.7701	Intermediate Similarity	NPD3749	Approved
0.7684	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD37	Approved
0.767	Intermediate Similarity	NPD7199	Phase 2
0.7663	Intermediate Similarity	NPD8434	Phase 2
0.7656	Intermediate Similarity	NPD7696	Phase 3
0.7656	Intermediate Similarity	NPD7698	Approved
0.7656	Intermediate Similarity	NPD7697	Approved
0.7656	Intermediate Similarity	NPD7435	Discontinued
0.7654	Intermediate Similarity	NPD1607	Approved
0.7653	Intermediate Similarity	NPD7783	Phase 2
0.7653	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD4628	Phase 3
0.7644	Intermediate Similarity	NPD4966	Approved
0.7644	Intermediate Similarity	NPD4967	Phase 2
0.7644	Intermediate Similarity	NPD4965	Approved
0.764	Intermediate Similarity	NPD943	Approved
0.764	Intermediate Similarity	NPD1613	Approved
0.764	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD3226	Approved
0.759	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD2800	Approved
0.759	Intermediate Similarity	NPD7701	Phase 2
0.7588	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD7685	Pre-registration
0.7574	Intermediate Similarity	NPD2534	Approved
0.7574	Intermediate Similarity	NPD2532	Approved
0.7574	Intermediate Similarity	NPD2533	Approved
0.7561	Intermediate Similarity	NPD2799	Discontinued
0.7557	Intermediate Similarity	NPD6234	Discontinued
0.7551	Intermediate Similarity	NPD8151	Discontinued
0.7545	Intermediate Similarity	NPD3750	Approved
0.7544	Intermediate Similarity	NPD1653	Approved
0.753	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD7871	Phase 2
0.7526	Intermediate Similarity	NPD7870	Phase 2
0.7513	Intermediate Similarity	NPD6535	Approved
0.7513	Intermediate Similarity	NPD6534	Approved
0.7513	Intermediate Similarity	NPD6823	Phase 2
0.75	Intermediate Similarity	NPD6190	Approved
0.7487	Intermediate Similarity	NPD7699	Phase 2
0.7487	Intermediate Similarity	NPD7700	Phase 2
0.7486	Intermediate Similarity	NPD7240	Approved
0.7486	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD447	Suspended
0.7485	Intermediate Similarity	NPD920	Approved
0.7475	Intermediate Similarity	NPD7801	Approved
0.747	Intermediate Similarity	NPD2346	Discontinued
0.7453	Intermediate Similarity	NPD3027	Phase 3
0.7446	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD5953	Discontinued
0.7429	Intermediate Similarity	NPD8455	Phase 2
0.7424	Intermediate Similarity	NPD7874	Approved
0.7424	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD4363	Phase 3
0.7421	Intermediate Similarity	NPD4360	Phase 2
0.7412	Intermediate Similarity	NPD7390	Discontinued
0.741	Intermediate Similarity	NPD6100	Approved
0.741	Intermediate Similarity	NPD6099	Approved
0.7407	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD230	Phase 1
0.7371	Intermediate Similarity	NPD6844	Discontinued
0.7368	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7584	Approved
0.7351	Intermediate Similarity	NPD7549	Discontinued
0.7349	Intermediate Similarity	NPD3748	Approved
0.7349	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD8319	Approved
0.7347	Intermediate Similarity	NPD8320	Phase 1
0.7344	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6651	Approved
0.7329	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7322	Intermediate Similarity	NPD7286	Phase 2
0.7305	Intermediate Similarity	NPD1551	Phase 2
0.7301	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD2313	Discontinued
0.7299	Intermediate Similarity	NPD7458	Discontinued
0.7284	Intermediate Similarity	NPD4908	Phase 1
0.7278	Intermediate Similarity	NPD8127	Discontinued
0.7278	Intermediate Similarity	NPD1243	Approved
0.7273	Intermediate Similarity	NPD5124	Phase 1
0.7273	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1933	Approved
0.7267	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD2344	Approved
0.7251	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2424	Discontinued
0.7216	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD5242	Approved
0.7191	Intermediate Similarity	NPD5353	Approved
0.7188	Intermediate Similarity	NPD6212	Phase 3
0.7188	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6213	Phase 3
0.717	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7033	Discontinued
0.7143	Intermediate Similarity	NPD7229	Phase 3
0.7143	Intermediate Similarity	NPD5711	Approved
0.7143	Intermediate Similarity	NPD5710	Approved
0.7135	Intermediate Similarity	NPD5760	Phase 2
0.7135	Intermediate Similarity	NPD5761	Phase 2
0.7117	Intermediate Similarity	NPD9494	Approved
0.7117	Intermediate Similarity	NPD2861	Phase 2
0.7093	Intermediate Similarity	NPD2309	Approved
0.7076	Intermediate Similarity	NPD6674	Discontinued
0.7073	Intermediate Similarity	NPD6832	Phase 2
0.7067	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD2403	Approved
0.7063	Intermediate Similarity	NPD1610	Phase 2
0.7059	Intermediate Similarity	NPD7266	Discontinued
0.7059	Intermediate Similarity	NPD3823	Discontinued
0.7055	Intermediate Similarity	NPD2798	Approved
0.7053	Intermediate Similarity	NPD4111	Phase 1
0.7053	Intermediate Similarity	NPD4665	Approved
0.703	Intermediate Similarity	NPD4625	Phase 3
0.7029	Intermediate Similarity	NPD6273	Approved
0.7026	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD4361	Phase 2
0.7015	Intermediate Similarity	NPD7583	Approved
0.7005	Intermediate Similarity	NPD8285	Discontinued
0.7005	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD3268	Approved
0.6988	Remote Similarity	NPD6410	Clinical (unspecified phase)

Structure

NPC103307 OpenBabel07101718222D 31 35 0 0 1 0 0 0 0 0999 V2000 -1.8320 -0.7588 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 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 -3.5000 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 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 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 -0.8660 -1.5000 0.0000 C 0 0 2 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 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 29 1 0 0 0 0 10 19 1 0 0 0 0 10 21 2 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 9 1 1 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 11 1 1 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 6 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 1 0 0 0 23 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10274158
ChEMBL	CHEMBL464885
ZINC

Physicochemical Properties

Molecular Weight:	428.15
ALogP:	-1.4405
MLogP:	3.11
XLogP:	1.111
# Rotatable Bonds:	8
Polar Surface Area:	103.68
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	31

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs