NPASS Natural Product

Natural Product: NPC271288

Natural Product ID:	NPC271288
Common Name:	Erythraddison Iii
IUPAC Name:	(3S)-5,7-dihydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Synonyms:	erythraddison III
Molecular Formula:	C21H22O5
Standard InCHIKey:	MGSNGDMLFQANLV-MRXNPFEDSA-N
Standard InCHI:	InChI=1S/C21H22O5/c1-12(2)4-5-14-8-13(6-7-18(14)25-3)16-11-26-19-10-15(22)9-17(23)20(19)21(16)24/h4,6-10,16,22-23H,5,11H2,1-3H3/t16-/m1/s1
Canonical SMILES:	COc1ccc(cc1CC=C(C)C)[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	=	9220	nM	19105653
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	4600	nM	19344175
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6840	nM	15787459
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	6920	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 NPC271288 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	249
0.1-0.2	1150
0.2-0.3	1980
0.3-0.4	4963
0.4-0.5	8216
0.5-0.6	2702
0.6-0.7	3696
0.7-0.8	4274
0.8-0.85	1660
0.85-0.9	1176
0.9-0.95	676
0.95-1	147

Similarity Score	Similarity Level	Natural Product ID
0.9857	High Similarity	NPC308200
0.9787	High Similarity	NPC39195
0.9787	High Similarity	NPC145467
0.9786	High Similarity	NPC477955
0.9784	High Similarity	NPC223812
0.9784	High Similarity	NPC278249
0.9784	High Similarity	NPC85162
0.9784	High Similarity	NPC81697
0.9784	High Similarity	NPC107177
0.9784	High Similarity	NPC77794
0.9784	High Similarity	NPC125894
0.9718	High Similarity	NPC473016
0.9718	High Similarity	NPC471114
0.9716	High Similarity	NPC10990
0.9716	High Similarity	NPC300988
0.9714	High Similarity	NPC473015
0.9714	High Similarity	NPC131579
0.9714	High Similarity	NPC131568
0.9714	High Similarity	NPC311144
0.9714	High Similarity	NPC473014
0.9714	High Similarity	NPC235217
0.9714	High Similarity	NPC473013
0.9712	High Similarity	NPC40833
0.9712	High Similarity	NPC1089
0.9712	High Similarity	NPC324134
0.9712	High Similarity	NPC161506
0.9712	High Similarity	NPC220998
0.9712	High Similarity	NPC182852
0.9712	High Similarity	NPC194432
0.9712	High Similarity	NPC296917
0.9712	High Similarity	NPC76338
0.9712	High Similarity	NPC202981
0.9712	High Similarity	NPC32739
0.9712	High Similarity	NPC328164
0.9712	High Similarity	NPC37496
0.9712	High Similarity	NPC166934
0.9712	High Similarity	NPC177354
0.9712	High Similarity	NPC148757
0.9712	High Similarity	NPC227579
0.9712	High Similarity	NPC228504
0.9712	High Similarity	NPC167624
0.9712	High Similarity	NPC107572
0.9712	High Similarity	NPC306829
0.9712	High Similarity	NPC265040
0.9712	High Similarity	NPC10937
0.9712	High Similarity	NPC324436
0.9712	High Similarity	NPC125855
0.9712	High Similarity	NPC76372
0.9712	High Similarity	NPC78
0.9712	High Similarity	NPC66515
0.9712	High Similarity	NPC166482
0.9712	High Similarity	NPC64915
0.9712	High Similarity	NPC223500
0.971	High Similarity	NPC129853
0.971	High Similarity	NPC284550
0.971	High Similarity	NPC76445
0.965	High Similarity	NPC471115
0.965	High Similarity	NPC29777
0.9645	High Similarity	NPC285630
0.9645	High Similarity	NPC299011
0.9645	High Similarity	NPC472629
0.9645	High Similarity	NPC127059
0.9643	High Similarity	NPC18585
0.9643	High Similarity	NPC257097
0.9643	High Similarity	NPC169591
0.9643	High Similarity	NPC150408
0.9643	High Similarity	NPC39329
0.9643	High Similarity	NPC310130
0.9643	High Similarity	NPC143896
0.9643	High Similarity	NPC106985
0.9643	High Similarity	NPC166138
0.9643	High Similarity	NPC221432
0.9643	High Similarity	NPC185276
0.9643	High Similarity	NPC316816
0.9643	High Similarity	NPC164980
0.9643	High Similarity	NPC478086
0.9643	High Similarity	NPC149026
0.9643	High Similarity	NPC68104
0.9643	High Similarity	NPC91560
0.9643	High Similarity	NPC214166
0.9643	High Similarity	NPC75049
0.9643	High Similarity	NPC175504
0.9643	High Similarity	NPC113770
0.964	High Similarity	NPC166689
0.964	High Similarity	NPC213322
0.964	High Similarity	NPC312391
0.964	High Similarity	NPC4743
0.964	High Similarity	NPC279650
0.964	High Similarity	NPC96408
0.964	High Similarity	NPC156190
0.964	High Similarity	NPC17170
0.964	High Similarity	NPC258630
0.964	High Similarity	NPC282300
0.964	High Similarity	NPC110038
0.964	High Similarity	NPC3188
0.964	High Similarity	NPC248372
0.964	High Similarity	NPC324386
0.9638	High Similarity	NPC316480
0.9583	High Similarity	NPC178484
0.9577	High Similarity	NPC473077
0.9577	High Similarity	NPC296998
0.9574	High Similarity	NPC303185
0.9574	High Similarity	NPC124780
0.9574	High Similarity	NPC184649
0.9574	High Similarity	NPC209040
0.9574	High Similarity	NPC87486
0.9574	High Similarity	NPC470890
0.9574	High Similarity	NPC197252
0.9574	High Similarity	NPC236766
0.9571	High Similarity	NPC144499
0.9568	High Similarity	NPC69769
0.9568	High Similarity	NPC110228
0.9568	High Similarity	NPC241100
0.9568	High Similarity	NPC159275
0.9568	High Similarity	NPC6407
0.9568	High Similarity	NPC188243
0.9565	High Similarity	NPC118813
0.9507	High Similarity	NPC176229
0.9507	High Similarity	NPC54577
0.9507	High Similarity	NPC109183
0.9507	High Similarity	NPC187282
0.9507	High Similarity	NPC83357
0.9507	High Similarity	NPC214774
0.9507	High Similarity	NPC470131
0.9507	High Similarity	NPC142405
0.9507	High Similarity	NPC301276
0.9507	High Similarity	NPC24136
0.9507	High Similarity	NPC476088
0.9507	High Similarity	NPC88964
0.9507	High Similarity	NPC470132
0.9507	High Similarity	NPC312973
0.9507	High Similarity	NPC267375
0.9507	High Similarity	NPC20488
0.9507	High Similarity	NPC475052
0.9507	High Similarity	NPC290133
0.9507	High Similarity	NPC470133
0.9507	High Similarity	NPC67805
0.9507	High Similarity	NPC246948
0.9507	High Similarity	NPC195621
0.9507	High Similarity	NPC111786
0.9507	High Similarity	NPC473078
0.9507	High Similarity	NPC474161
0.9507	High Similarity	NPC470134
0.9507	High Similarity	NPC470647
0.9504	High Similarity	NPC219915
0.9504	High Similarity	NPC11700
0.95	High Similarity	NPC110969
0.9496	High Similarity	NPC20709
0.9496	High Similarity	NPC274784
0.9496	High Similarity	NPC140890
0.9496	High Similarity	NPC261234
0.9496	High Similarity	NPC222342
0.9496	High Similarity	NPC265871
0.9496	High Similarity	NPC220062
0.9496	High Similarity	NPC55018
0.9496	High Similarity	NPC78913
0.9496	High Similarity	NPC150648
0.9496	High Similarity	NPC96565
0.9496	High Similarity	NPC310135
0.9496	High Similarity	NPC216978
0.9496	High Similarity	NPC329203
0.9496	High Similarity	NPC225153
0.9496	High Similarity	NPC301217
0.9496	High Similarity	NPC303633
0.9496	High Similarity	NPC217186
0.9496	High Similarity	NPC53181
0.9496	High Similarity	NPC18260
0.9448	High Similarity	NPC317715
0.9448	High Similarity	NPC312549
0.9448	High Similarity	NPC316960
0.9448	High Similarity	NPC209142
0.9448	High Similarity	NPC204561
0.9448	High Similarity	NPC309512
0.9448	High Similarity	NPC148945
0.9448	High Similarity	NPC78835
0.9444	High Similarity	NPC470461
0.9441	High Similarity	NPC23728
0.9441	High Similarity	NPC24673
0.9441	High Similarity	NPC472627
0.9441	High Similarity	NPC201731
0.9441	High Similarity	NPC110303
0.9441	High Similarity	NPC97716
0.9441	High Similarity	NPC237635
0.9441	High Similarity	NPC283234
0.9441	High Similarity	NPC104406
0.9441	High Similarity	NPC79469
0.9437	High Similarity	NPC470135
0.9437	High Similarity	NPC216538
0.9437	High Similarity	NPC470136
0.9437	High Similarity	NPC224714
0.9437	High Similarity	NPC234629
0.9437	High Similarity	NPC273538
0.9437	High Similarity	NPC326500
0.9437	High Similarity	NPC39045
0.9437	High Similarity	NPC319752
0.9437	High Similarity	NPC311741
0.9433	High Similarity	NPC266725
0.9433	High Similarity	NPC297600
0.9433	High Similarity	NPC226636
0.9433	High Similarity	NPC11561

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC271288 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	261
0.1-0.2	907
0.2-0.3	1328
0.3-0.4	2281
0.4-0.5	2211
0.5-0.6	1292
0.6-0.7	611
0.7-0.8	188
0.8-0.85	51
0.85-0.9	19
0.9-0.95	12
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9437	High Similarity	NPD4378	Clinical (unspecified phase)
0.9388	High Similarity	NPD8443	Clinical (unspecified phase)
0.9353	High Similarity	NPD1552	Clinical (unspecified phase)
0.9353	High Similarity	NPD1550	Clinical (unspecified phase)
0.9286	High Similarity	NPD1549	Phase 2
0.9189	High Similarity	NPD2393	Clinical (unspecified phase)
0.9071	High Similarity	NPD1510	Phase 2
0.906	High Similarity	NPD7819	Suspended
0.9054	High Similarity	NPD7411	Suspended
0.9034	High Similarity	NPD7410	Clinical (unspecified phase)
0.9007	High Similarity	NPD7075	Discontinued
0.9007	High Similarity	NPD2796	Approved
0.8986	High Similarity	NPD4380	Phase 2
0.8933	High Similarity	NPD7096	Clinical (unspecified phase)
0.8921	High Similarity	NPD1240	Approved
0.8867	High Similarity	NPD1934	Approved
0.8794	High Similarity	NPD1607	Approved
0.8782	High Similarity	NPD7852	Clinical (unspecified phase)
0.871	High Similarity	NPD6959	Discontinued
0.8693	High Similarity	NPD7768	Phase 2
0.8636	High Similarity	NPD4381	Clinical (unspecified phase)
0.8618	High Similarity	NPD6801	Discontinued
0.8581	High Similarity	NPD1511	Approved
0.8581	High Similarity	NPD6799	Approved
0.8562	High Similarity	NPD2800	Approved
0.8562	High Similarity	NPD7421	Clinical (unspecified phase)
0.8562	High Similarity	NPD2801	Approved
0.8526	High Similarity	NPD5494	Approved
0.8511	High Similarity	NPD4907	Clinical (unspecified phase)
0.8503	High Similarity	NPD3750	Approved
0.85	High Similarity	NPD7804	Clinical (unspecified phase)
0.8493	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8487	Intermediate Similarity	NPD6599	Discontinued
0.8467	Intermediate Similarity	NPD1512	Approved
0.8452	Intermediate Similarity	NPD3882	Suspended
0.8428	Intermediate Similarity	NPD6166	Phase 2
0.8428	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8414	Intermediate Similarity	NPD2799	Discontinued
0.8405	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.8403	Intermediate Similarity	NPD6651	Approved
0.8397	Intermediate Similarity	NPD3749	Approved
0.838	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8369	Intermediate Similarity	NPD4908	Phase 1
0.8356	Intermediate Similarity	NPD1551	Phase 2
0.8278	Intermediate Similarity	NPD2532	Approved
0.8278	Intermediate Similarity	NPD2534	Approved
0.8278	Intermediate Similarity	NPD2533	Approved
0.8269	Intermediate Similarity	NPD3817	Phase 2
0.8261	Intermediate Similarity	NPD1610	Phase 2
0.8261	Intermediate Similarity	NPD7473	Discontinued
0.8231	Intermediate Similarity	NPD2935	Discontinued
0.8231	Intermediate Similarity	NPD6100	Approved
0.8231	Intermediate Similarity	NPD6099	Approved
0.8221	Intermediate Similarity	NPD7074	Phase 3
0.8188	Intermediate Similarity	NPD1243	Approved
0.8187	Intermediate Similarity	NPD6232	Discontinued
0.8176	Intermediate Similarity	NPD2344	Approved
0.8171	Intermediate Similarity	NPD5953	Discontinued
0.817	Intermediate Similarity	NPD920	Approved
0.8163	Intermediate Similarity	NPD3748	Approved
0.816	Intermediate Similarity	NPD7054	Approved
0.8146	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD6559	Discontinued
0.811	Intermediate Similarity	NPD7472	Approved
0.8101	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD3818	Discontinued
0.8061	Intermediate Similarity	NPD6797	Phase 2
0.8052	Intermediate Similarity	NPD5403	Approved
0.8049	Intermediate Similarity	NPD7286	Phase 2
0.8049	Intermediate Similarity	NPD5844	Phase 1
0.8041	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD4360	Phase 2
0.8023	Intermediate Similarity	NPD4363	Phase 3
0.8013	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD4628	Phase 3
0.8013	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD7251	Discontinued
0.8	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2313	Discontinued
0.8	Intermediate Similarity	NPD3268	Approved
0.7972	Intermediate Similarity	NPD2798	Approved
0.7964	Intermediate Similarity	NPD7808	Phase 3
0.7961	Intermediate Similarity	NPD2309	Approved
0.7949	Intermediate Similarity	NPD3226	Approved
0.7933	Intermediate Similarity	NPD2346	Discontinued
0.7922	Intermediate Similarity	NPD5401	Approved
0.7902	Intermediate Similarity	NPD2797	Approved
0.7902	Intermediate Similarity	NPD1203	Approved
0.7874	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD4361	Phase 2
0.7862	Intermediate Similarity	NPD6832	Phase 2
0.7857	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD7390	Discontinued
0.7848	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD1548	Phase 1
0.7838	Intermediate Similarity	NPD5124	Phase 1
0.7838	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD5402	Approved
0.7808	Intermediate Similarity	NPD4625	Phase 3
0.7806	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD7033	Discontinued
0.7778	Intermediate Similarity	NPD919	Approved
0.777	Intermediate Similarity	NPD943	Approved
0.7744	Intermediate Similarity	NPD5711	Approved
0.7744	Intermediate Similarity	NPD5710	Approved
0.7722	Intermediate Similarity	NPD7458	Discontinued
0.7722	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD3926	Phase 2
0.7692	Intermediate Similarity	NPD1608	Approved
0.7692	Intermediate Similarity	NPD9717	Approved
0.7683	Intermediate Similarity	NPD1247	Approved
0.7655	Intermediate Similarity	NPD3266	Approved
0.7655	Intermediate Similarity	NPD3267	Approved
0.764	Intermediate Similarity	NPD1465	Phase 2
0.7639	Intermediate Similarity	NPD4749	Approved
0.7636	Intermediate Similarity	NPD7229	Phase 3
0.7635	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD422	Phase 1
0.7598	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD2654	Approved
0.7582	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD1729	Discontinued
0.7569	Intermediate Similarity	NPD3972	Approved
0.7566	Intermediate Similarity	NPD4308	Phase 3
0.7551	Intermediate Similarity	NPD2861	Phase 2
0.7548	Intermediate Similarity	NPD7003	Approved
0.7533	Intermediate Similarity	NPD1613	Approved
0.7533	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1201	Approved
0.75	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD8313	Approved
0.75	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4288	Approved
0.7484	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6355	Discontinued
0.7483	Intermediate Similarity	NPD17	Approved
0.7483	Intermediate Similarity	NPD1933	Approved
0.7483	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7199	Phase 2
0.7466	Intermediate Similarity	NPD3225	Approved
0.7465	Intermediate Similarity	NPD9545	Approved
0.7432	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD4060	Phase 1
0.7415	Intermediate Similarity	NPD1470	Approved
0.7415	Intermediate Similarity	NPD1164	Approved
0.7407	Intermediate Similarity	NPD5889	Approved
0.7407	Intermediate Similarity	NPD5890	Approved
0.7403	Intermediate Similarity	NPD5404	Approved
0.7403	Intermediate Similarity	NPD5408	Approved
0.7403	Intermediate Similarity	NPD4476	Approved
0.7403	Intermediate Similarity	NPD5405	Approved
0.7403	Intermediate Similarity	NPD4477	Approved
0.7403	Intermediate Similarity	NPD5406	Approved
0.74	Intermediate Similarity	NPD3764	Approved
0.74	Intermediate Similarity	NPD6798	Discontinued
0.7386	Intermediate Similarity	NPD4287	Approved
0.7384	Intermediate Similarity	NPD6104	Discontinued
0.7381	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD2296	Approved
0.7368	Intermediate Similarity	NPD230	Phase 1
0.7362	Intermediate Similarity	NPD7577	Discontinued
0.7357	Intermediate Similarity	NPD1241	Discontinued
0.7355	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD6004	Phase 3
0.7355	Intermediate Similarity	NPD6002	Phase 3
0.7355	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD1471	Phase 3
0.7355	Intermediate Similarity	NPD6005	Phase 3
0.7353	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD3751	Discontinued
0.7351	Intermediate Similarity	NPD7584	Approved
0.7347	Intermediate Similarity	NPD1876	Approved
0.7337	Intermediate Similarity	NPD2403	Approved
0.7324	Intermediate Similarity	NPD9493	Approved
0.7321	Intermediate Similarity	NPD3787	Discontinued
0.7317	Intermediate Similarity	NPD8455	Phase 2
0.7317	Intermediate Similarity	NPD5761	Phase 2
0.7317	Intermediate Similarity	NPD5760	Phase 2
0.7312	Intermediate Similarity	NPD6273	Approved
0.7308	Intermediate Similarity	NPD2424	Discontinued
0.7303	Intermediate Similarity	NPD4307	Phase 2
0.7296	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD1296	Phase 2
0.7285	Intermediate Similarity	NPD411	Approved
0.7273	Intermediate Similarity	NPD8434	Phase 2
0.7256	Intermediate Similarity	NPD37	Approved
0.7256	Intermediate Similarity	NPD6844	Discontinued
0.7256	Intermediate Similarity	NPD6279	Approved
0.7256	Intermediate Similarity	NPD6280	Approved
0.7255	Intermediate Similarity	NPD447	Suspended
0.7251	Intermediate Similarity	NPD7177	Discontinued
0.725	Intermediate Similarity	NPD7447	Phase 1
0.7248	Intermediate Similarity	NPD1019	Discontinued
0.7246	Intermediate Similarity	NPD6234	Discontinued
0.7239	Intermediate Similarity	NPD6585	Discontinued

Structure

NPC271288 OpenBabel07101718292D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.5981 4.5000 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 -5.1962 1.0000 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 -2.5981 2.5000 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 -3.4641 -0.0000 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 2.5981 -0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -2.5981 1.5000 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 -0.8660 -0.5000 0.0000 C 0 0 2 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 1.0000 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 0.8660 -0.5000 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 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 14 18 2 0 0 0 0 15 22 1 0 0 0 0 16 13 1 6 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71454955
ChEMBL	CHEMBL2159047
ZINC

Physicochemical Properties

Molecular Weight:	354.15
ALogP:	0.354
MLogP:	3.22
XLogP:	2.719
# Rotatable Bonds:	9
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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