NPASS Natural Product

Natural Product: NPC29777

Natural Product ID:	NPC29777
Common Name:	Erythraddison Iv
IUPAC Name:	(3S)-5,7-dihydroxy-3-(7-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one
Synonyms:	erythraddison IV
Molecular Formula:	C21H20O6
Standard InCHIKey:	WDJAZIFUJKIZSU-CQSZACIVSA-N
Standard InCHI:	InChI=1S/C21H20O6/c1-21(2)5-4-11-6-13(17(25-3)9-16(11)27-21)14-10-26-18-8-12(22)7-15(23)19(18)20(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m1/s1
Canonical SMILES:	COc1cc2OC(C)(C)C=Cc2cc1[C@H]1COc2c(C1=O)c(O)cc(c2)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
NPO27387	Erythrina addisoniae	Species	Fabaceae	Eukaryota				PMID[23022281]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	6060	nM	19105653
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	11000	nM	18642892
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	13800	nM	18642892
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	6340	nM	23891163

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 NPC29777 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	272
0.1-0.2	1184
0.2-0.3	2023
0.3-0.4	5004
0.4-0.5	7955
0.5-0.6	3028
0.6-0.7	3735
0.7-0.8	4012
0.8-0.85	1692
0.85-0.9	1311
0.9-0.95	623
0.95-1	50

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC471115
0.979	High Similarity	NPC308200
0.9722	High Similarity	NPC39195
0.9722	High Similarity	NPC145467
0.9655	High Similarity	NPC473016
0.9655	High Similarity	NPC471114
0.9653	High Similarity	NPC296998
0.9653	High Similarity	NPC473077
0.965	High Similarity	NPC271288
0.965	High Similarity	NPC311144
0.9595	High Similarity	NPC476169
0.9589	High Similarity	NPC472633
0.9586	High Similarity	NPC266572
0.9586	High Similarity	NPC296869
0.9583	High Similarity	NPC477955
0.9583	High Similarity	NPC470647
0.9583	High Similarity	NPC267375
0.9583	High Similarity	NPC176229
0.9583	High Similarity	NPC299011
0.9583	High Similarity	NPC54577
0.9583	High Similarity	NPC142405
0.9583	High Similarity	NPC20488
0.9583	High Similarity	NPC475052
0.9583	High Similarity	NPC214774
0.9583	High Similarity	NPC301276
0.9583	High Similarity	NPC88964
0.9583	High Similarity	NPC312973
0.9583	High Similarity	NPC195621
0.9583	High Similarity	NPC111786
0.9583	High Similarity	NPC67805
0.9583	High Similarity	NPC246948
0.9583	High Similarity	NPC83357
0.958	High Similarity	NPC219915
0.958	High Similarity	NPC113770
0.9521	High Similarity	NPC5173
0.9517	High Similarity	NPC97716
0.9517	High Similarity	NPC79469
0.9517	High Similarity	NPC237635
0.9517	High Similarity	NPC283234
0.9517	High Similarity	NPC23728
0.9517	High Similarity	NPC201731
0.9517	High Similarity	NPC110303
0.9517	High Similarity	NPC104406
0.9517	High Similarity	NPC24673
0.9514	High Similarity	NPC303185
0.9514	High Similarity	NPC184649
0.9514	High Similarity	NPC131579
0.9514	High Similarity	NPC311741
0.9514	High Similarity	NPC131568
0.9514	High Similarity	NPC234629
0.9467	High Similarity	NPC65504
0.9459	High Similarity	NPC210597
0.9452	High Similarity	NPC161191
0.9452	High Similarity	NPC244407
0.9452	High Similarity	NPC132592
0.9452	High Similarity	NPC6511
0.9452	High Similarity	NPC160821
0.9448	High Similarity	NPC474161
0.9448	High Similarity	NPC124729
0.9448	High Similarity	NPC285630
0.9448	High Similarity	NPC127059
0.9448	High Similarity	NPC476088
0.9448	High Similarity	NPC472629
0.9444	High Similarity	NPC38219
0.9444	High Similarity	NPC214166
0.9444	High Similarity	NPC107177
0.9444	High Similarity	NPC316816
0.9444	High Similarity	NPC77794
0.9444	High Similarity	NPC223812
0.9444	High Similarity	NPC18585
0.9444	High Similarity	NPC85162
0.9444	High Similarity	NPC81697
0.9444	High Similarity	NPC166138
0.9444	High Similarity	NPC125894
0.9444	High Similarity	NPC106985
0.9444	High Similarity	NPC278249
0.9444	High Similarity	NPC478086
0.9441	High Similarity	NPC282300
0.94	High Similarity	NPC32867
0.9396	High Similarity	NPC223701
0.9396	High Similarity	NPC472583
0.9396	High Similarity	NPC236756
0.9396	High Similarity	NPC469405
0.9396	High Similarity	NPC311579
0.9396	High Similarity	NPC178964
0.9396	High Similarity	NPC209760
0.9396	High Similarity	NPC95842
0.9396	High Similarity	NPC280530
0.9396	High Similarity	NPC7989
0.9396	High Similarity	NPC100134
0.9392	High Similarity	NPC178484
0.9388	High Similarity	NPC104236
0.9388	High Similarity	NPC470461
0.9388	High Similarity	NPC317492
0.9388	High Similarity	NPC164205
0.9384	High Similarity	NPC300988
0.9384	High Similarity	NPC14001
0.9384	High Similarity	NPC10990
0.9384	High Similarity	NPC166757
0.9379	High Similarity	NPC473015
0.9379	High Similarity	NPC224714
0.9379	High Similarity	NPC473014
0.9379	High Similarity	NPC209040
0.9379	High Similarity	NPC473013
0.9379	High Similarity	NPC87486
0.9379	High Similarity	NPC235217
0.9379	High Similarity	NPC124780
0.9379	High Similarity	NPC326500
0.9379	High Similarity	NPC216538
0.9379	High Similarity	NPC319752
0.9379	High Similarity	NPC470890
0.9379	High Similarity	NPC273538
0.9375	High Similarity	NPC166934
0.9375	High Similarity	NPC220998
0.9375	High Similarity	NPC214236
0.9375	High Similarity	NPC37496
0.9375	High Similarity	NPC161506
0.9375	High Similarity	NPC167624
0.9375	High Similarity	NPC107572
0.9375	High Similarity	NPC227579
0.9375	High Similarity	NPC10937
0.9375	High Similarity	NPC306829
0.9375	High Similarity	NPC40833
0.9375	High Similarity	NPC299080
0.9375	High Similarity	NPC76338
0.9375	High Similarity	NPC11561
0.9375	High Similarity	NPC1089
0.9375	High Similarity	NPC265040
0.9375	High Similarity	NPC59739
0.9375	High Similarity	NPC223500
0.9375	High Similarity	NPC166482
0.9375	High Similarity	NPC76372
0.9375	High Similarity	NPC324436
0.9375	High Similarity	NPC78803
0.9375	High Similarity	NPC177354
0.9375	High Similarity	NPC32739
0.9375	High Similarity	NPC78
0.9375	High Similarity	NPC202981
0.9375	High Similarity	NPC66515
0.9375	High Similarity	NPC62840
0.9375	High Similarity	NPC328164
0.9375	High Similarity	NPC194432
0.9375	High Similarity	NPC144499
0.9375	High Similarity	NPC148757
0.9375	High Similarity	NPC125855
0.9375	High Similarity	NPC226636
0.9375	High Similarity	NPC64915
0.9375	High Similarity	NPC296917
0.9375	High Similarity	NPC217083
0.9375	High Similarity	NPC228504
0.9375	High Similarity	NPC324134
0.9375	High Similarity	NPC293852
0.9375	High Similarity	NPC182852
0.9371	High Similarity	NPC129853
0.9371	High Similarity	NPC150522
0.9371	High Similarity	NPC159275
0.9371	High Similarity	NPC284550
0.9371	High Similarity	NPC241100
0.9371	High Similarity	NPC76445
0.9346	High Similarity	NPC474150
0.9346	High Similarity	NPC474162
0.9333	High Similarity	NPC304207
0.9333	High Similarity	NPC259710
0.9333	High Similarity	NPC48579
0.9333	High Similarity	NPC471116
0.9333	High Similarity	NPC217706
0.9333	High Similarity	NPC207809
0.9329	High Similarity	NPC161881
0.9329	High Similarity	NPC10807
0.9329	High Similarity	NPC244583
0.9329	High Similarity	NPC475790
0.9329	High Similarity	NPC56232
0.9329	High Similarity	NPC150123
0.9324	High Similarity	NPC476185
0.9324	High Similarity	NPC61258
0.9324	High Similarity	NPC120105
0.9324	High Similarity	NPC101957
0.9324	High Similarity	NPC188403
0.9324	High Similarity	NPC321896
0.932	High Similarity	NPC470460
0.932	High Similarity	NPC321623
0.932	High Similarity	NPC189087
0.932	High Similarity	NPC168085
0.9315	High Similarity	NPC470134
0.9315	High Similarity	NPC24136
0.9315	High Similarity	NPC220418
0.9315	High Similarity	NPC178343
0.9315	High Similarity	NPC473078
0.9315	High Similarity	NPC306488
0.9315	High Similarity	NPC470133
0.9315	High Similarity	NPC109183
0.9315	High Similarity	NPC187282
0.9315	High Similarity	NPC470132
0.9315	High Similarity	NPC290133
0.9315	High Similarity	NPC5820
0.9315	High Similarity	NPC470131
0.931	High Similarity	NPC11700
0.931	High Similarity	NPC75049
0.931	High Similarity	NPC68104
0.931	High Similarity	NPC149026

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC29777 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	287
0.1-0.2	881
0.2-0.3	1380
0.3-0.4	2381
0.4-0.5	2178
0.5-0.6	1253
0.6-0.7	548
0.7-0.8	176
0.8-0.85	52
0.85-0.9	18
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9379	High Similarity	NPD4378	Clinical (unspecified phase)
0.9205	High Similarity	NPD8443	Clinical (unspecified phase)
0.9116	High Similarity	NPD7410	Clinical (unspecified phase)
0.9067	High Similarity	NPD4380	Phase 2
0.9028	High Similarity	NPD1552	Clinical (unspecified phase)
0.9028	High Similarity	NPD1550	Clinical (unspecified phase)
0.9013	High Similarity	NPD2393	Clinical (unspecified phase)
0.8966	High Similarity	NPD1549	Phase 2
0.8889	High Similarity	NPD1510	Phase 2
0.8882	High Similarity	NPD7411	Suspended
0.8828	High Similarity	NPD2796	Approved
0.8766	High Similarity	NPD7819	Suspended
0.8718	High Similarity	NPD7075	Discontinued
0.8718	High Similarity	NPD4381	Clinical (unspecified phase)
0.8701	High Similarity	NPD1934	Approved
0.8671	High Similarity	NPD6959	Discontinued
0.8645	High Similarity	NPD2801	Approved
0.8645	High Similarity	NPD7096	Clinical (unspecified phase)
0.8625	High Similarity	NPD7852	Clinical (unspecified phase)
0.8611	High Similarity	NPD1240	Approved
0.8608	High Similarity	NPD5494	Approved
0.858	High Similarity	NPD7804	Clinical (unspecified phase)
0.8543	High Similarity	NPD1511	Approved
0.8535	High Similarity	NPD7768	Phase 2
0.8523	High Similarity	NPD2800	Approved
0.8493	Intermediate Similarity	NPD1607	Approved
0.8481	Intermediate Similarity	NPD3749	Approved
0.8467	Intermediate Similarity	NPD3750	Approved
0.8462	Intermediate Similarity	NPD6801	Discontinued
0.8431	Intermediate Similarity	NPD1512	Approved
0.8395	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD6166	Phase 2
0.8345	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8302	Intermediate Similarity	NPD3882	Suspended
0.8301	Intermediate Similarity	NPD6799	Approved
0.8278	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD920	Approved
0.8255	Intermediate Similarity	NPD2799	Discontinued
0.8247	Intermediate Similarity	NPD2532	Approved
0.8247	Intermediate Similarity	NPD2534	Approved
0.8247	Intermediate Similarity	NPD2533	Approved
0.8242	Intermediate Similarity	NPD7054	Approved
0.8239	Intermediate Similarity	NPD3817	Phase 2
0.8232	Intermediate Similarity	NPD7473	Discontinued
0.8217	Intermediate Similarity	NPD6599	Discontinued
0.8207	Intermediate Similarity	NPD4908	Phase 1
0.8193	Intermediate Similarity	NPD7472	Approved
0.8193	Intermediate Similarity	NPD7074	Phase 3
0.8187	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD3818	Discontinued
0.816	Intermediate Similarity	NPD6232	Discontinued
0.8144	Intermediate Similarity	NPD6797	Phase 2
0.8133	Intermediate Similarity	NPD3748	Approved
0.8129	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD6651	Approved
0.8103	Intermediate Similarity	NPD4360	Phase 2
0.8103	Intermediate Similarity	NPD4363	Phase 3
0.8095	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD2313	Discontinued
0.8095	Intermediate Similarity	NPD7251	Discontinued
0.8079	Intermediate Similarity	NPD2935	Discontinued
0.8079	Intermediate Similarity	NPD6100	Approved
0.8079	Intermediate Similarity	NPD6099	Approved
0.8079	Intermediate Similarity	NPD1551	Phase 2
0.8047	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD7808	Phase 3
0.8039	Intermediate Similarity	NPD1243	Approved
0.8036	Intermediate Similarity	NPD5953	Discontinued
0.8026	Intermediate Similarity	NPD2344	Approved
0.8025	Intermediate Similarity	NPD5403	Approved
0.8024	Intermediate Similarity	NPD7286	Phase 2
0.8024	Intermediate Similarity	NPD5844	Phase 1
0.8012	Intermediate Similarity	NPD5402	Approved
0.8	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD6559	Discontinued
0.7987	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD1610	Phase 2
0.7933	Intermediate Similarity	NPD5124	Phase 1
0.7933	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD3226	Approved
0.7908	Intermediate Similarity	NPD2346	Discontinued
0.7898	Intermediate Similarity	NPD5401	Approved
0.7895	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD3268	Approved
0.7834	Intermediate Similarity	NPD7390	Discontinued
0.7826	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD2798	Approved
0.7821	Intermediate Similarity	NPD2309	Approved
0.7778	Intermediate Similarity	NPD7033	Discontinued
0.7771	Intermediate Similarity	NPD1247	Approved
0.7756	Intermediate Similarity	NPD4628	Phase 3
0.7755	Intermediate Similarity	NPD2797	Approved
0.7753	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD4361	Phase 2
0.773	Intermediate Similarity	NPD1465	Phase 2
0.7725	Intermediate Similarity	NPD5710	Approved
0.7725	Intermediate Similarity	NPD5711	Approved
0.7724	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD1548	Phase 1
0.7684	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD4625	Phase 3
0.7651	Intermediate Similarity	NPD919	Approved
0.7635	Intermediate Similarity	NPD1203	Approved
0.7632	Intermediate Similarity	NPD943	Approved
0.7619	Intermediate Similarity	NPD7229	Phase 3
0.76	Intermediate Similarity	NPD6832	Phase 2
0.7593	Intermediate Similarity	NPD7458	Discontinued
0.7593	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD8313	Approved
0.7586	Intermediate Similarity	NPD8312	Approved
0.7574	Intermediate Similarity	NPD3926	Phase 2
0.7564	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD4308	Phase 3
0.7544	Intermediate Similarity	NPD3751	Discontinued
0.7527	Intermediate Similarity	NPD7584	Approved
0.7517	Intermediate Similarity	NPD3266	Approved
0.7517	Intermediate Similarity	NPD3267	Approved
0.7515	Intermediate Similarity	NPD3787	Discontinued
0.7514	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4749	Approved
0.75	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD422	Phase 1
0.7472	Intermediate Similarity	NPD4287	Approved
0.747	Intermediate Similarity	NPD4288	Approved
0.7455	Intermediate Similarity	NPD6844	Discontinued
0.745	Intermediate Similarity	NPD3225	Approved
0.7432	Intermediate Similarity	NPD1608	Approved
0.7432	Intermediate Similarity	NPD9717	Approved
0.7427	Intermediate Similarity	NPD2403	Approved
0.7421	Intermediate Similarity	NPD7003	Approved
0.7417	Intermediate Similarity	NPD2861	Phase 2
0.741	Intermediate Similarity	NPD5761	Phase 2
0.741	Intermediate Similarity	NPD5760	Phase 2
0.7405	Intermediate Similarity	NPD2424	Discontinued
0.7403	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD1613	Approved
0.7394	Intermediate Similarity	NPD5889	Approved
0.7394	Intermediate Similarity	NPD5890	Approved
0.7391	Intermediate Similarity	NPD6776	Approved
0.7391	Intermediate Similarity	NPD6779	Approved
0.7391	Intermediate Similarity	NPD6780	Approved
0.7391	Intermediate Similarity	NPD6777	Approved
0.7391	Intermediate Similarity	NPD6781	Approved
0.7391	Intermediate Similarity	NPD6778	Approved
0.7391	Intermediate Similarity	NPD6782	Approved
0.7386	Intermediate Similarity	NPD3764	Approved
0.7368	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD8150	Discontinued
0.736	Intermediate Similarity	NPD8434	Phase 2
0.7358	Intermediate Similarity	NPD2654	Approved
0.7356	Intermediate Similarity	NPD1729	Discontinued
0.7355	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD230	Phase 1
0.7349	Intermediate Similarity	NPD7577	Discontinued
0.7333	Intermediate Similarity	NPD6585	Discontinued
0.7315	Intermediate Similarity	NPD3972	Approved
0.7305	Intermediate Similarity	NPD8455	Phase 2
0.7303	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4307	Phase 2
0.7285	Intermediate Similarity	NPD1470	Approved
0.7278	Intermediate Similarity	NPD5404	Approved
0.7278	Intermediate Similarity	NPD5405	Approved
0.7278	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5408	Approved
0.7278	Intermediate Similarity	NPD5406	Approved
0.7273	Intermediate Similarity	NPD7696	Phase 3
0.7273	Intermediate Similarity	NPD7698	Approved
0.7273	Intermediate Similarity	NPD7697	Approved
0.7273	Intermediate Similarity	NPD7435	Discontinued
0.7262	Intermediate Similarity	NPD2296	Approved
0.7256	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7199	Phase 2
0.7248	Intermediate Similarity	NPD1201	Approved
0.7246	Intermediate Similarity	NPD37	Approved
0.7244	Intermediate Similarity	NPD6355	Discontinued
0.7244	Intermediate Similarity	NPD447	Suspended
0.7244	Intermediate Similarity	NPD1933	Approved
0.7241	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD7447	Phase 1
0.7239	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6234	Discontinued
0.7234	Intermediate Similarity	NPD7871	Phase 2
0.7234	Intermediate Similarity	NPD7870	Phase 2
0.7233	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD1471	Phase 3
0.7233	Intermediate Similarity	NPD6004	Phase 3
0.7233	Intermediate Similarity	NPD6005	Phase 3
0.7233	Intermediate Similarity	NPD6002	Phase 3
0.723	Intermediate Similarity	NPD17	Approved
0.7219	Intermediate Similarity	NPD4966	Approved
0.7219	Intermediate Similarity	NPD4967	Phase 2

Structure

NPC29777 OpenBabel07101718222D 27 30 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 3.4641 1.0000 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 -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 6.9282 -2.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 6.9282 -3.0000 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 3.4641 -2.0000 0.0000 C 0 0 2 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 0.8660 -0.5000 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 5.1962 -3.0000 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 4.3301 -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 7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 4.3301 -3.5000 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 14 13 1 6 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	52325746
ChEMBL	CHEMBL2159046
ZINC

Physicochemical Properties

Molecular Weight:	368.13
ALogP:	-0.6156
MLogP:	3.11
XLogP:	1.686
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

Download Data

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