NPASS Natural Product

Natural Product: NPC85121

Natural Product ID:	NPC85121
Common Name:	Sigmoidin A
IUPAC Name:	(2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C25H28O6
Standard InCHIKey:	BVHLNRAYBCPKOY-NRFANRHFSA-N
Standard InCHI:	InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1
Canonical SMILES:	CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)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
NPO8526	Erythrina abyssinica	Species	Fabaceae	Eukaryota	Stem barks			PMID[17489632]
NPO24314	Erythrina sigmoidea	Species	Fabaceae	Eukaryota	bark			PMID[14994185]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	14400	nM	17489632

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 NPC85121 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	322
0.1-0.2	1178
0.2-0.3	2276
0.3-0.4	5389
0.4-0.5	7461
0.5-0.6	2715
0.6-0.7	3325
0.7-0.8	4209
0.8-0.85	2006
0.85-0.9	1612
0.9-0.95	375
0.95-1	21

Similarity Score	Similarity Level	Natural Product ID
0.9737	High Similarity	NPC210459
0.9673	High Similarity	NPC321399
0.9673	High Similarity	NPC36217
0.9669	High Similarity	NPC67396
0.9667	High Similarity	NPC106976
0.9615	High Similarity	NPC43319
0.9605	High Similarity	NPC24640
0.9603	High Similarity	NPC192083
0.9603	High Similarity	NPC74924
0.9603	High Similarity	NPC213896
0.9603	High Similarity	NPC298692
0.9554	High Similarity	NPC218226
0.9554	High Similarity	NPC474024
0.9548	High Similarity	NPC201800
0.9548	High Similarity	NPC211107
0.9545	High Similarity	NPC119224
0.9539	High Similarity	NPC321779
0.9539	High Similarity	NPC477503
0.9539	High Similarity	NPC470327
0.9539	High Similarity	NPC45849
0.9539	High Similarity	NPC200761
0.9487	High Similarity	NPC197168
0.9487	High Similarity	NPC236132
0.9487	High Similarity	NPC186686
0.9481	High Similarity	NPC329091
0.9477	High Similarity	NPC278778
0.9477	High Similarity	NPC472626
0.9477	High Similarity	NPC195796
0.9477	High Similarity	NPC470328
0.9477	High Similarity	NPC291878
0.9477	High Similarity	NPC35038
0.9477	High Similarity	NPC209614
0.9477	High Similarity	NPC142339
0.9474	High Similarity	NPC93552
0.947	High Similarity	NPC72958
0.947	High Similarity	NPC232645
0.9427	High Similarity	NPC473286
0.9427	High Similarity	NPC25361
0.9427	High Similarity	NPC326520
0.9427	High Similarity	NPC293319
0.9427	High Similarity	NPC475888
0.9423	High Similarity	NPC470694
0.9419	High Similarity	NPC228785
0.9419	High Similarity	NPC14353
0.9419	High Similarity	NPC56085
0.9419	High Similarity	NPC299436
0.9416	High Similarity	NPC474055
0.9416	High Similarity	NPC471209
0.9416	High Similarity	NPC27337
0.9416	High Similarity	NPC223787
0.9416	High Similarity	NPC291508
0.9416	High Similarity	NPC472598
0.9416	High Similarity	NPC236796
0.9408	High Similarity	NPC87708
0.9371	High Similarity	NPC300307
0.9367	High Similarity	NPC272502
0.9367	High Similarity	NPC170245
0.9363	High Similarity	NPC207690
0.9363	High Similarity	NPC7483
0.9363	High Similarity	NPC474240
0.9363	High Similarity	NPC270837
0.9359	High Similarity	NPC32694
0.9359	High Similarity	NPC474186
0.9359	High Similarity	NPC278052
0.9359	High Similarity	NPC61010
0.9359	High Similarity	NPC40491
0.9355	High Similarity	NPC100123
0.9355	High Similarity	NPC22192
0.9351	High Similarity	NPC13779
0.9351	High Similarity	NPC475799
0.9346	High Similarity	NPC89474
0.9346	High Similarity	NPC18727
0.9308	High Similarity	NPC477154
0.9308	High Similarity	NPC6588
0.9308	High Similarity	NPC117854
0.9304	High Similarity	NPC303174
0.9299	High Similarity	NPC472964
0.9299	High Similarity	NPC294965
0.9295	High Similarity	NPC472630
0.9295	High Similarity	NPC472631
0.9295	High Similarity	NPC45146
0.9295	High Similarity	NPC472624
0.9295	High Similarity	NPC119209
0.9295	High Similarity	NPC472902
0.9295	High Similarity	NPC474287
0.9295	High Similarity	NPC287328
0.9295	High Similarity	NPC476283
0.9295	High Similarity	NPC470810
0.9295	High Similarity	NPC282009
0.9295	High Similarity	NPC118256
0.9295	High Similarity	NPC475886
0.9295	High Similarity	NPC235018
0.9295	High Similarity	NPC470326
0.9295	High Similarity	NPC320359
0.9295	High Similarity	NPC192686
0.9295	High Similarity	NPC174953
0.929	High Similarity	NPC136674
0.929	High Similarity	NPC217677
0.929	High Similarity	NPC241904
0.929	High Similarity	NPC273843
0.929	High Similarity	NPC165977
0.929	High Similarity	NPC300727
0.9286	High Similarity	NPC113906
0.9286	High Similarity	NPC226025
0.9281	High Similarity	NPC302950
0.9281	High Similarity	NPC236637
0.9281	High Similarity	NPC219582
0.9281	High Similarity	NPC471982
0.9276	High Similarity	NPC3825
0.9276	High Similarity	NPC338131
0.9276	High Similarity	NPC202595
0.9276	High Similarity	NPC88804
0.9272	High Similarity	NPC188679
0.9272	High Similarity	NPC321011
0.9272	High Similarity	NPC294852
0.9267	High Similarity	NPC24136
0.9267	High Similarity	NPC290133
0.9267	High Similarity	NPC187282
0.9255	High Similarity	NPC4200
0.9245	High Similarity	NPC37870
0.9241	High Similarity	NPC475985
0.9241	High Similarity	NPC473313
0.9241	High Similarity	NPC248638
0.9241	High Similarity	NPC152659
0.9241	High Similarity	NPC220313
0.9241	High Similarity	NPC472278
0.9241	High Similarity	NPC476295
0.9241	High Similarity	NPC236521
0.9241	High Similarity	NPC329669
0.9241	High Similarity	NPC18100
0.9236	High Similarity	NPC475883
0.9236	High Similarity	NPC471210
0.9236	High Similarity	NPC472632
0.9236	High Similarity	NPC474351
0.9236	High Similarity	NPC472634
0.9236	High Similarity	NPC187354
0.9236	High Similarity	NPC471212
0.9236	High Similarity	NPC142252
0.9236	High Similarity	NPC66288
0.9236	High Similarity	NPC474239
0.9236	High Similarity	NPC474187
0.9236	High Similarity	NPC471211
0.9236	High Similarity	NPC471499
0.9236	High Similarity	NPC278427
0.9236	High Similarity	NPC474038
0.9236	High Similarity	NPC134783
0.9236	High Similarity	NPC26326
0.9231	High Similarity	NPC53545
0.9231	High Similarity	NPC117418
0.9231	High Similarity	NPC469658
0.9231	High Similarity	NPC473990
0.9231	High Similarity	NPC250214
0.9231	High Similarity	NPC95936
0.9231	High Similarity	NPC476242
0.9231	High Similarity	NPC235448
0.9226	High Similarity	NPC274730
0.9226	High Similarity	NPC471500
0.9221	High Similarity	NPC107109
0.9216	High Similarity	NPC205046
0.9216	High Similarity	NPC478148
0.9216	High Similarity	NPC202157
0.9216	High Similarity	NPC149526
0.9216	High Similarity	NPC59162
0.9216	High Similarity	NPC474417
0.9216	High Similarity	NPC304295
0.9211	High Similarity	NPC100985
0.9211	High Similarity	NPC97029
0.9211	High Similarity	NPC97028
0.9211	High Similarity	NPC288036
0.9211	High Similarity	NPC1612
0.9211	High Similarity	NPC183959
0.9211	High Similarity	NPC158338
0.9211	High Similarity	NPC65589
0.9182	High Similarity	NPC239752
0.9182	High Similarity	NPC472450
0.9182	High Similarity	NPC62261
0.9182	High Similarity	NPC472277
0.9182	High Similarity	NPC275780
0.9177	High Similarity	NPC474034
0.9177	High Similarity	NPC25152
0.9177	High Similarity	NPC472635
0.9177	High Similarity	NPC474162
0.9177	High Similarity	NPC474033
0.9177	High Similarity	NPC329760
0.9177	High Similarity	NPC474150
0.9177	High Similarity	NPC476247
0.9172	High Similarity	NPC475784
0.9172	High Similarity	NPC297212
0.9172	High Similarity	NPC470183
0.9172	High Similarity	NPC328102
0.9172	High Similarity	NPC80375
0.9172	High Similarity	NPC474960
0.9172	High Similarity	NPC471973
0.9167	High Similarity	NPC471515
0.9167	High Similarity	NPC469584
0.9167	High Similarity	NPC299520
0.9167	High Similarity	NPC473272
0.9167	High Similarity	NPC471479
0.9167	High Similarity	NPC199463
0.9167	High Similarity	NPC36852

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC85121 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	325
0.1-0.2	899
0.2-0.3	1569
0.3-0.4	2576
0.4-0.5	1920
0.5-0.6	1113
0.6-0.7	528
0.7-0.8	172
0.8-0.85	32
0.85-0.9	25
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9603	High Similarity	NPD2393	Clinical (unspecified phase)
0.9281	High Similarity	NPD1934	Approved
0.8994	High Similarity	NPD6959	Discontinued
0.8882	High Similarity	NPD1511	Approved
0.8854	High Similarity	NPD2801	Approved
0.8827	High Similarity	NPD6168	Clinical (unspecified phase)
0.8827	High Similarity	NPD6166	Phase 2
0.8827	High Similarity	NPD6167	Clinical (unspecified phase)
0.8766	High Similarity	NPD1512	Approved
0.8734	High Similarity	NPD7819	Suspended
0.8704	High Similarity	NPD6232	Discontinued
0.8701	High Similarity	NPD4378	Clinical (unspecified phase)
0.8667	High Similarity	NPD5844	Phase 1
0.8662	High Similarity	NPD4380	Phase 2
0.8659	High Similarity	NPD7473	Discontinued
0.8625	High Similarity	NPD4868	Clinical (unspecified phase)
0.8625	High Similarity	NPD3882	Suspended
0.8614	High Similarity	NPD7074	Phase 3
0.8609	High Similarity	NPD1550	Clinical (unspecified phase)
0.8609	High Similarity	NPD1552	Clinical (unspecified phase)
0.858	High Similarity	NPD5494	Approved
0.8571	High Similarity	NPD7075	Discontinued
0.8562	High Similarity	NPD8443	Clinical (unspecified phase)
0.8554	High Similarity	NPD7054	Approved
0.8553	High Similarity	NPD1549	Phase 2
0.8503	High Similarity	NPD7472	Approved
0.85	High Similarity	NPD7096	Clinical (unspecified phase)
0.8494	Intermediate Similarity	NPD3818	Discontinued
0.8462	Intermediate Similarity	NPD2533	Approved
0.8462	Intermediate Similarity	NPD2534	Approved
0.8462	Intermediate Similarity	NPD2532	Approved
0.8452	Intermediate Similarity	NPD6797	Phase 2
0.8447	Intermediate Similarity	NPD3817	Phase 2
0.8402	Intermediate Similarity	NPD7251	Discontinued
0.8344	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8301	Intermediate Similarity	NPD2796	Approved
0.8294	Intermediate Similarity	NPD6559	Discontinued
0.8272	Intermediate Similarity	NPD1465	Phase 2
0.8261	Intermediate Similarity	NPD7411	Suspended
0.8246	Intermediate Similarity	NPD7808	Phase 3
0.8246	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD1510	Phase 2
0.8228	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8225	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8224	Intermediate Similarity	NPD1607	Approved
0.821	Intermediate Similarity	NPD6801	Discontinued
0.8199	Intermediate Similarity	NPD6599	Discontinued
0.8194	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1240	Approved
0.8065	Intermediate Similarity	NPD6099	Approved
0.8065	Intermediate Similarity	NPD6100	Approved
0.805	Intermediate Similarity	NPD7390	Discontinued
0.805	Intermediate Similarity	NPD6799	Approved
0.8047	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD2800	Approved
0.8025	Intermediate Similarity	NPD3226	Approved
0.8013	Intermediate Similarity	NPD2346	Discontinued
0.7975	Intermediate Similarity	NPD3750	Approved
0.7974	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD1613	Approved
0.7974	Intermediate Similarity	NPD943	Approved
0.7966	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7964	Intermediate Similarity	NPD6234	Discontinued
0.7952	Intermediate Similarity	NPD7768	Phase 2
0.7929	Intermediate Similarity	NPD5711	Approved
0.7929	Intermediate Similarity	NPD5710	Approved
0.7904	Intermediate Similarity	NPD3749	Approved
0.7888	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD4628	Phase 3
0.7834	Intermediate Similarity	NPD1551	Phase 2
0.7834	Intermediate Similarity	NPD2935	Discontinued
0.7829	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD230	Phase 1
0.7799	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD5402	Approved
0.7784	Intermediate Similarity	NPD8313	Approved
0.7784	Intermediate Similarity	NPD8312	Approved
0.7778	Intermediate Similarity	NPD4625	Phase 3
0.7772	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD37	Approved
0.7771	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD1247	Approved
0.7751	Intermediate Similarity	NPD919	Approved
0.775	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD7228	Approved
0.7738	Intermediate Similarity	NPD4966	Approved
0.7738	Intermediate Similarity	NPD4965	Approved
0.7738	Intermediate Similarity	NPD4967	Phase 2
0.7697	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD5403	Approved
0.7674	Intermediate Similarity	NPD3926	Phase 2
0.7662	Intermediate Similarity	NPD3027	Phase 3
0.7661	Intermediate Similarity	NPD7199	Phase 2
0.7658	Intermediate Similarity	NPD3748	Approved
0.7644	Intermediate Similarity	NPD3751	Discontinued
0.7643	Intermediate Similarity	NPD6651	Approved
0.7632	Intermediate Similarity	NPD8151	Discontinued
0.7627	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD3787	Discontinued
0.7613	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD6781	Approved
0.7581	Intermediate Similarity	NPD6778	Approved
0.7581	Intermediate Similarity	NPD6776	Approved
0.7581	Intermediate Similarity	NPD6782	Approved
0.7581	Intermediate Similarity	NPD6780	Approved
0.7581	Intermediate Similarity	NPD6779	Approved
0.7581	Intermediate Similarity	NPD6777	Approved
0.7578	Intermediate Similarity	NPD1243	Approved
0.7578	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD920	Approved
0.7572	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD5401	Approved
0.7561	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD8150	Discontinued
0.7547	Intermediate Similarity	NPD2799	Discontinued
0.7514	Intermediate Similarity	NPD5953	Discontinued
0.75	Intermediate Similarity	NPD4360	Phase 2
0.75	Intermediate Similarity	NPD4363	Phase 3
0.75	Intermediate Similarity	NPD7286	Phase 2
0.7484	Intermediate Similarity	NPD4908	Phase 1
0.747	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.746	Intermediate Similarity	NPD7435	Discontinued
0.7455	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD2344	Approved
0.7439	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD7229	Phase 3
0.7391	Intermediate Similarity	NPD5405	Approved
0.7391	Intermediate Similarity	NPD5408	Approved
0.7391	Intermediate Similarity	NPD5406	Approved
0.7391	Intermediate Similarity	NPD5404	Approved
0.7389	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD2313	Discontinued
0.7386	Intermediate Similarity	NPD4749	Approved
0.7371	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7783	Phase 2
0.7368	Intermediate Similarity	NPD7698	Approved
0.7368	Intermediate Similarity	NPD7696	Phase 3
0.7368	Intermediate Similarity	NPD7697	Approved
0.7368	Intermediate Similarity	NPD1201	Approved
0.7368	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1610	Phase 2
0.7363	Intermediate Similarity	NPD8434	Phase 2
0.7362	Intermediate Similarity	NPD6674	Discontinued
0.7358	Intermediate Similarity	NPD447	Suspended
0.733	Intermediate Similarity	NPD7870	Phase 2
0.733	Intermediate Similarity	NPD7871	Phase 2
0.7321	Intermediate Similarity	NPD1653	Approved
0.7317	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD6823	Phase 2
0.7312	Intermediate Similarity	NPD6535	Approved
0.7312	Intermediate Similarity	NPD6534	Approved
0.7306	Intermediate Similarity	NPD7701	Phase 2
0.7296	Intermediate Similarity	NPD4060	Phase 1
0.7294	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1470	Approved
0.7289	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7458	Discontinued
0.7278	Intermediate Similarity	NPD7240	Approved
0.7273	Intermediate Similarity	NPD6190	Approved
0.7273	Intermediate Similarity	NPD2309	Approved
0.725	Intermediate Similarity	NPD1933	Approved
0.7247	Intermediate Similarity	NPD7177	Discontinued
0.7234	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD7874	Approved
0.7231	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7033	Discontinued
0.7212	Intermediate Similarity	NPD7003	Approved
0.7202	Intermediate Similarity	NPD6273	Approved
0.7197	Intermediate Similarity	NPD2861	Phase 2
0.7197	Intermediate Similarity	NPD9494	Approved
0.7196	Intermediate Similarity	NPD7700	Phase 2
0.7196	Intermediate Similarity	NPD7699	Phase 2
0.7194	Intermediate Similarity	NPD7801	Approved
0.7182	Intermediate Similarity	NPD7685	Pre-registration
0.7181	Intermediate Similarity	NPD4361	Phase 2
0.7181	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1203	Approved
0.7171	Intermediate Similarity	NPD1651	Approved
0.717	Intermediate Similarity	NPD3268	Approved
0.7165	Intermediate Similarity	NPD7584	Approved
0.7161	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6832	Phase 2
0.7143	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5124	Phase 1
0.7143	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD2798	Approved
0.7134	Intermediate Similarity	NPD1471	Phase 3
0.7117	Intermediate Similarity	NPD4308	Phase 3
0.7115	Intermediate Similarity	NPD1283	Approved
0.711	Intermediate Similarity	NPD5761	Phase 2
0.711	Intermediate Similarity	NPD5760	Phase 2
0.711	Intermediate Similarity	NPD8455	Phase 2
0.7108	Intermediate Similarity	NPD8166	Discontinued

Structure

CID85121 OpenBabel06191715422D 31 33 0 0 1 0 0 0 0 0999 V2000 0.8660 -4.5000 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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 1.7321 -1.0000 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 5.1962 -0.0000 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 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 6.0622 0.5000 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 1.7321 -0.0000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 22 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 18 1 6 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73204
ChEMBL	CHEMBL229506
ZINC

Physicochemical Properties

Molecular Weight:	424.19
ALogP:	1.4801
MLogP:	3.55
XLogP:	3.303
# Rotatable Bonds:	13
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

Download Data

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