NPASS Natural Product

Natural Product: NPC150534

Natural Product ID:	NPC150534
Common Name:	(2R,3R)-2,3-Bis(5-Methoxy-3,4-Methylenedioxybenzyl)Butane-1,4-Diol
IUPAC Name:	(2R,3R)-2,3-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol
Synonyms:
Molecular Formula:	C22H26O8
Standard InCHIKey:	FPHAWPUGHVPMPC-HOTGVXAUSA-N
Standard InCHI:	InChI=1S/C22H26O8/c1-25-17-5-13(7-19-21(17)29-11-27-19)3-15(9-23)16(10-24)4-14-6-18(26-2)22-20(8-14)28-12-30-22/h5-8,15-16,23-24H,3-4,9-12H2,1-2H3/t15-,16-/m0/s1
Canonical SMILES:	OC[C@@H]([C@@H](Cc1cc(OC)c2c(c1)OCO2)CO)Cc1cc(OC)c2c(c1)OCO2
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
NPO17040	Peperomia duclouxii	Species	Piperaceae	Eukaryota				PMID[16499322]

Biological Activity

Activity Type	# Activity
IC50	2
Others	6

Activity Type	# Activity
Cell Line	2
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1475	Cell Line	WI-38 VA13	Homo sapiens	IC50	=	218900	nM	15711537
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	151400	nM	27101894
NPT2	Others	Unspecified		Activity	=	91	%	12828470
NPT2	Others	Unspecified		Activity	=	121	%	16124766
NPT2	Others	Unspecified		Activity	=	107	%	16124766
NPT2	Others	Unspecified		Activity	=	103	%	16499313
NPT2	Others	Unspecified		Activity	=	93	%	16499313
NPT2	Others	Unspecified		Activity	=	97	%	16499313

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 NPC150534 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	254
0.1-0.2	1083
0.2-0.3	2377
0.3-0.4	6280
0.4-0.5	7202
0.5-0.6	3160
0.6-0.7	6220
0.7-0.8	3229
0.8-0.85	675
0.85-0.9	305
0.9-0.95	96
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9846	High Similarity	NPC283949
0.9697	High Similarity	NPC226547
0.9697	High Similarity	NPC56091
0.9697	High Similarity	NPC46591
0.9695	High Similarity	NPC185908
0.969	High Similarity	NPC196937
0.9552	High Similarity	NPC287124
0.9542	High Similarity	NPC236522
0.9462	High Similarity	NPC72046
0.9462	High Similarity	NPC65183
0.9462	High Similarity	NPC261812
0.9412	High Similarity	NPC166884
0.9412	High Similarity	NPC141569
0.9412	High Similarity	NPC477701
0.9403	High Similarity	NPC177868
0.9398	High Similarity	NPC474039
0.9394	High Similarity	NPC49235
0.9394	High Similarity	NPC148893
0.9394	High Similarity	NPC25333
0.9389	High Similarity	NPC266848
0.9389	High Similarity	NPC136750
0.9385	High Similarity	NPC192255
0.9343	High Similarity	NPC475868
0.9338	High Similarity	NPC474808
0.9338	High Similarity	NPC185071
0.9338	High Similarity	NPC12728
0.9328	High Similarity	NPC9068
0.9323	High Similarity	NPC121651
0.9323	High Similarity	NPC11453
0.9318	High Similarity	NPC31530
0.9313	High Similarity	NPC104077
0.9313	High Similarity	NPC259742
0.9313	High Similarity	NPC219671
0.9313	High Similarity	NPC147616
0.9275	High Similarity	NPC212890
0.927	High Similarity	NPC239254
0.927	High Similarity	NPC172171
0.9248	High Similarity	NPC189474
0.9203	High Similarity	NPC477702
0.9197	High Similarity	NPC324962
0.9197	High Similarity	NPC255566
0.9197	High Similarity	NPC298317
0.9185	High Similarity	NPC113550
0.9179	High Similarity	NPC197166
0.9173	High Similarity	NPC47181
0.916	High Similarity	NPC63574
0.9154	High Similarity	NPC281864
0.9154	High Similarity	NPC328682
0.9154	High Similarity	NPC54321
0.9147	High Similarity	NPC213711
0.9147	High Similarity	NPC40352
0.9143	High Similarity	NPC130449
0.9143	High Similarity	NPC248132
0.913	High Similarity	NPC472713
0.913	High Similarity	NPC118385
0.913	High Similarity	NPC472712
0.913	High Similarity	NPC187774
0.913	High Similarity	NPC473046
0.9124	High Similarity	NPC103637
0.9124	High Similarity	NPC36531
0.9124	High Similarity	NPC230538
0.9124	High Similarity	NPC229172
0.9104	High Similarity	NPC24490
0.9104	High Similarity	NPC141765
0.9104	High Similarity	NPC34103
0.9104	High Similarity	NPC18576
0.9104	High Similarity	NPC165155
0.9098	High Similarity	NPC58585
0.9098	High Similarity	NPC1474
0.9078	High Similarity	NPC35877
0.9078	High Similarity	NPC55715
0.9078	High Similarity	NPC286235
0.9078	High Similarity	NPC55158
0.9078	High Similarity	NPC477698
0.9078	High Similarity	NPC51328
0.9078	High Similarity	NPC95392
0.9077	High Similarity	NPC473092
0.9077	High Similarity	NPC473093
0.9077	High Similarity	NPC8050
0.9065	High Similarity	NPC180953
0.9051	High Similarity	NPC312199
0.9044	High Similarity	NPC30951
0.9044	High Similarity	NPC290714
0.9044	High Similarity	NPC53722
0.9044	High Similarity	NPC6369
0.9044	High Similarity	NPC156376
0.9044	High Similarity	NPC201404
0.9037	High Similarity	NPC143895
0.9037	High Similarity	NPC25695
0.9037	High Similarity	NPC172818
0.9037	High Similarity	NPC32189
0.903	High Similarity	NPC326095
0.903	High Similarity	NPC244983
0.9023	High Similarity	NPC7744
0.9014	High Similarity	NPC473989
0.9008	High Similarity	NPC222127
0.9008	High Similarity	NPC226862
0.9008	High Similarity	NPC165128
0.9008	High Similarity	NPC82862
0.9008	High Similarity	NPC57119
0.9008	High Similarity	NPC158471
0.9	High Similarity	NPC252286
0.9	High Similarity	NPC154971
0.9	High Similarity	NPC473960
0.8986	High Similarity	NPC5262
0.8986	High Similarity	NPC472714
0.8986	High Similarity	NPC246947
0.8978	High Similarity	NPC103448
0.8978	High Similarity	NPC284464
0.8978	High Similarity	NPC216434
0.8971	High Similarity	NPC469981
0.8963	High Similarity	NPC126409
0.8963	High Similarity	NPC174191
0.8963	High Similarity	NPC135777
0.8963	High Similarity	NPC142547
0.8963	High Similarity	NPC99572
0.8955	High Similarity	NPC112237
0.8951	High Similarity	NPC164082
0.8947	High Similarity	NPC82111
0.8947	High Similarity	NPC227160
0.8936	High Similarity	NPC116019
0.8936	High Similarity	NPC39657
0.8929	High Similarity	NPC166506
0.8929	High Similarity	NPC110763
0.8929	High Similarity	NPC197352
0.8929	High Similarity	NPC189239
0.8921	High Similarity	NPC477898
0.8913	High Similarity	NPC471908
0.8905	High Similarity	NPC88640
0.8905	High Similarity	NPC123526
0.8905	High Similarity	NPC193666
0.8889	High Similarity	NPC287745
0.8889	High Similarity	NPC185680
0.8889	High Similarity	NPC145722
0.8889	High Similarity	NPC56184
0.8889	High Similarity	NPC256776
0.8881	High Similarity	NPC471505
0.8881	High Similarity	NPC238140
0.8881	High Similarity	NPC204215
0.8881	High Similarity	NPC175067
0.8881	High Similarity	NPC106739
0.8873	High Similarity	NPC71726
0.8873	High Similarity	NPC316676
0.8873	High Similarity	NPC270751
0.8873	High Similarity	NPC325720
0.8873	High Similarity	NPC304821
0.8872	High Similarity	NPC171550
0.8872	High Similarity	NPC134764
0.8872	High Similarity	NPC184814
0.8872	High Similarity	NPC271208
0.8872	High Similarity	NPC233224
0.8865	High Similarity	NPC33832
0.8857	High Similarity	NPC84181
0.8857	High Similarity	NPC73467
0.8857	High Similarity	NPC121661
0.8855	High Similarity	NPC186845
0.8855	High Similarity	NPC285725
0.8855	High Similarity	NPC206882
0.8855	High Similarity	NPC112571
0.8855	High Similarity	NPC88297
0.8855	High Similarity	NPC9891
0.8855	High Similarity	NPC50683
0.8849	High Similarity	NPC472562
0.8849	High Similarity	NPC133934
0.8849	High Similarity	NPC184684
0.8849	High Similarity	NPC302506
0.8849	High Similarity	NPC80326
0.8849	High Similarity	NPC184641
0.8849	High Similarity	NPC151423
0.8849	High Similarity	NPC40237
0.8849	High Similarity	NPC474295
0.8832	High Similarity	NPC101807
0.8832	High Similarity	NPC196420
0.8824	High Similarity	NPC101624
0.8824	High Similarity	NPC184938
0.8815	High Similarity	NPC169973
0.8815	High Similarity	NPC471391
0.8815	High Similarity	NPC158331
0.8815	High Similarity	NPC69513
0.8815	High Similarity	NPC215833
0.8815	High Similarity	NPC471390
0.8811	High Similarity	NPC668
0.8811	High Similarity	NPC474965
0.8811	High Similarity	NPC293757
0.8811	High Similarity	NPC240521
0.8811	High Similarity	NPC477695
0.8811	High Similarity	NPC174512
0.8806	High Similarity	NPC474017
0.8797	High Similarity	NPC470633
0.8797	High Similarity	NPC228769
0.8794	High Similarity	NPC474749
0.8794	High Similarity	NPC279298
0.8794	High Similarity	NPC178014
0.8794	High Similarity	NPC11422
0.8794	High Similarity	NPC22150
0.8794	High Similarity	NPC42716
0.8794	High Similarity	NPC38041
0.8794	High Similarity	NPC307466
0.8788	High Similarity	NPC242032
0.8786	High Similarity	NPC474288

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC150534 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	855
0.2-0.3	1580
0.3-0.4	2792
0.4-0.5	1900
0.5-0.6	1126
0.6-0.7	548
0.7-0.8	107
0.8-0.85	8
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8657	High Similarity	NPD3027	Phase 3
0.8649	High Similarity	NPD4966	Approved
0.8649	High Similarity	NPD4967	Phase 2
0.8649	High Similarity	NPD4965	Approved
0.8571	High Similarity	NPD37	Approved
0.8473	Intermediate Similarity	NPD3705	Approved
0.8411	Intermediate Similarity	NPD6234	Discontinued
0.8182	Intermediate Similarity	NPD7199	Phase 2
0.8153	Intermediate Similarity	NPD7228	Approved
0.8074	Intermediate Similarity	NPD2982	Phase 2
0.8074	Intermediate Similarity	NPD2983	Phase 2
0.8062	Intermediate Similarity	NPD5283	Phase 1
0.8	Intermediate Similarity	NPD2981	Phase 2
0.7971	Intermediate Similarity	NPD3018	Phase 2
0.797	Intermediate Similarity	NPD1357	Approved
0.7962	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD7240	Approved
0.7943	Intermediate Similarity	NPD1613	Approved
0.7943	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD6674	Discontinued
0.766	Intermediate Similarity	NPD4908	Phase 1
0.7593	Intermediate Similarity	NPD3818	Discontinued
0.7582	Intermediate Similarity	NPD1653	Approved
0.7552	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD1610	Phase 2
0.7533	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4005	Discontinued
0.7518	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7266	Discontinued
0.7485	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD3620	Phase 2
0.7419	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD1091	Approved
0.7394	Intermediate Similarity	NPD7074	Phase 3
0.7383	Intermediate Similarity	NPD1375	Discontinued
0.7383	Intermediate Similarity	NPD3540	Phase 1
0.7368	Intermediate Similarity	NPD228	Approved
0.7368	Intermediate Similarity	NPD5058	Phase 3
0.7368	Intermediate Similarity	NPD7124	Phase 2
0.7343	Intermediate Similarity	NPD2861	Phase 2
0.7342	Intermediate Similarity	NPD2977	Approved
0.7342	Intermediate Similarity	NPD2978	Approved
0.7333	Intermediate Similarity	NPD7054	Approved
0.7315	Intermediate Similarity	NPD3539	Phase 1
0.731	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD4749	Approved
0.7303	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD6111	Discontinued
0.7289	Intermediate Similarity	NPD7472	Approved
0.7285	Intermediate Similarity	NPD4236	Phase 3
0.7285	Intermediate Similarity	NPD4237	Approved
0.7279	Intermediate Similarity	NPD7157	Approved
0.7273	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7028	Phase 2
0.7246	Intermediate Similarity	NPD1548	Phase 1
0.7218	Intermediate Similarity	NPD3021	Approved
0.7218	Intermediate Similarity	NPD3022	Approved
0.7208	Intermediate Similarity	NPD4357	Discontinued
0.7192	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD3817	Phase 2
0.7185	Intermediate Similarity	NPD7843	Approved
0.7183	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD5536	Phase 2
0.717	Intermediate Similarity	NPD3384	Approved
0.717	Intermediate Similarity	NPD3382	Approved
0.717	Intermediate Similarity	NPD3383	Approved
0.717	Intermediate Similarity	NPD1934	Approved
0.716	Intermediate Similarity	NPD7808	Phase 3
0.7152	Intermediate Similarity	NPD4678	Approved
0.7152	Intermediate Similarity	NPD4675	Approved
0.7143	Intermediate Similarity	NPD2684	Approved
0.7143	Intermediate Similarity	NPD6797	Phase 2
0.7143	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5126	Approved
0.7143	Intermediate Similarity	NPD5125	Phase 3
0.7143	Intermediate Similarity	NPD3882	Suspended
0.7135	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6232	Discontinued
0.7133	Intermediate Similarity	NPD4108	Discontinued
0.7125	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD3892	Phase 2
0.7124	Intermediate Similarity	NPD4110	Phase 3
0.7123	Intermediate Similarity	NPD4625	Phase 3
0.7117	Intermediate Similarity	NPD5494	Approved
0.7111	Intermediate Similarity	NPD7680	Approved
0.7108	Intermediate Similarity	NPD7473	Discontinued
0.7101	Intermediate Similarity	NPD7251	Discontinued
0.7101	Intermediate Similarity	NPD6559	Discontinued
0.7099	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4060	Phase 1
0.7095	Intermediate Similarity	NPD2238	Phase 2
0.7078	Intermediate Similarity	NPD2219	Phase 1
0.7075	Intermediate Similarity	NPD5111	Phase 2
0.7075	Intermediate Similarity	NPD5109	Approved
0.7075	Intermediate Similarity	NPD5110	Phase 2
0.7063	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD3060	Approved
0.7059	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD5177	Phase 3
0.7048	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6166	Phase 2
0.7048	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD3657	Discovery
0.7047	Intermediate Similarity	NPD5735	Approved
0.7024	Intermediate Similarity	NPD5844	Phase 1
0.702	Intermediate Similarity	NPD5588	Approved
0.7019	Intermediate Similarity	NPD2801	Approved
0.7019	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD6331	Phase 2
0.7006	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7685	Pre-registration
0.6994	Remote Similarity	NPD4055	Discovery
0.6974	Remote Similarity	NPD2161	Phase 2
0.6963	Remote Similarity	NPD4750	Phase 3
0.6954	Remote Similarity	NPD4536	Approved
0.6954	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6843	Phase 3
0.6954	Remote Similarity	NPD6841	Approved
0.6954	Remote Similarity	NPD6842	Approved
0.6954	Remote Similarity	NPD4538	Approved
0.6933	Remote Similarity	NPD6355	Discontinued
0.6928	Remote Similarity	NPD5763	Approved
0.6928	Remote Similarity	NPD5762	Approved
0.6923	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD8455	Phase 2
0.6899	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD8651	Approved
0.6892	Remote Similarity	NPD7095	Approved
0.689	Remote Similarity	NPD5604	Discontinued
0.6875	Remote Similarity	NPD1608	Approved
0.6875	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.687	Remote Similarity	NPD1242	Phase 1
0.6867	Remote Similarity	NPD8127	Discontinued
0.6867	Remote Similarity	NPD1558	Phase 1
0.6867	Remote Similarity	NPD4140	Approved
0.686	Remote Similarity	NPD7549	Discontinued
0.6857	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7097	Phase 1
0.6842	Remote Similarity	NPD6895	Approved
0.6842	Remote Similarity	NPD6896	Approved
0.6839	Remote Similarity	NPD1652	Phase 2
0.6835	Remote Similarity	NPD4123	Phase 3
0.6832	Remote Similarity	NPD4380	Phase 2
0.6828	Remote Similarity	NPD3685	Discontinued
0.6826	Remote Similarity	NPD7229	Phase 3
0.6826	Remote Similarity	NPD3787	Discontinued
0.6824	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD5124	Phase 1
0.6821	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD230	Phase 1
0.6813	Remote Similarity	NPD4210	Discontinued
0.681	Remote Similarity	NPD7819	Suspended
0.681	Remote Similarity	NPD1465	Phase 2
0.6806	Remote Similarity	NPD422	Phase 1
0.6803	Remote Similarity	NPD4624	Approved
0.68	Remote Similarity	NPD554	Clinical (unspecified phase)
0.68	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD5960	Phase 3
0.6795	Remote Similarity	NPD7466	Approved
0.6795	Remote Similarity	NPD4628	Phase 3
0.6794	Remote Similarity	NPD3020	Approved
0.6792	Remote Similarity	NPD7526	Approved
0.6792	Remote Similarity	NPD52	Approved
0.6792	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.679	Remote Similarity	NPD5089	Approved
0.679	Remote Similarity	NPD5090	Approved
0.6786	Remote Similarity	NPD3926	Phase 2
0.6786	Remote Similarity	NPD709	Approved
0.6786	Remote Similarity	NPD5242	Approved
0.6783	Remote Similarity	NPD6516	Phase 2
0.6783	Remote Similarity	NPD2667	Approved
0.6783	Remote Similarity	NPD5846	Approved
0.6783	Remote Similarity	NPD2668	Approved
0.6781	Remote Similarity	NPD1283	Approved
0.6776	Remote Similarity	NPD6653	Approved
0.6774	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD5297	Approved
0.6772	Remote Similarity	NPD1511	Approved
0.6768	Remote Similarity	NPD2563	Approved
0.6768	Remote Similarity	NPD2560	Approved
0.6759	Remote Similarity	NPD2232	Approved
0.6759	Remote Similarity	NPD2230	Approved
0.6759	Remote Similarity	NPD2233	Approved
0.6753	Remote Similarity	NPD6099	Approved
0.6753	Remote Similarity	NPD2438	Suspended
0.6753	Remote Similarity	NPD6100	Approved
0.6752	Remote Similarity	NPD6190	Approved
0.6752	Remote Similarity	NPD5241	Discontinued

Structure

NPC150534 OpenBabel07101718182D 30 33 0 0 1 0 0 0 0 0999 V2000 -7.1361 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 -1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -3.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0739 -4.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4041 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -2.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -5.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 -4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -2.3090 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 25 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 14 1 0 0 0 0 8 20 2 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 12 28 1 0 0 0 0 12 30 1 0 0 0 0 15 3 1 1 0 0 0 15 16 1 0 0 0 0 16 4 1 1 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11582466
ChEMBL	CHEMBL522274
ZINC

Physicochemical Properties

Molecular Weight:	418.16
ALogP:	-1.5762
MLogP:	3
XLogP:	1.712
# Rotatable Bonds:	13
Polar Surface Area:	95.84
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	30

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