NPASS Natural Product

Natural Product: NPC474864

Natural Product ID:	NPC474864
Common Name:	3-Geranylgeranyl-1,2-Dihydroxy-4-Methoxybenzene
IUPAC Name:	4-methoxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,2-diol
Synonyms:
Molecular Formula:	C27H40O3
Standard InCHIKey:	JGFQHGDOQGIOND-MLAGYPMBSA-N
Standard InCHI:	InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-26(30-6)19-18-25(28)27(24)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+
Canonical SMILES:	COc1ccc(c(c1C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)O)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
NPO27847	Suillus granulatus	Species	Suillaceae	Eukaryota				PMID[1294697]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	8

Activity Type	# Activity
Cell Line	1
Organism	8
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1843	Organism	Aeromonas hydrophila	Aeromonas hydrophila	MIC	>	100	ug/ml	8277308
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	18625769
NPT168	Cell Line	P388	Mus musculus	IC50	=	2.8	ug/ml	PubChem BioAssay data set
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	>	100	ug/ml	PubChem BioAssay data set
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	100	ug/ml	19817445
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	100	ug/ml	DrugMatrix in vitro pharmacology data
NPT4678	Organism	Hafnia alvei	Hafnia alvei	MIC	>	100	ug/ml	27128177
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	25101911
NPT2	Others	Unspecified		IC50	>	5	ug/ml	18362191
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	100	ug/ml	19721074

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 NPC474864 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	243
0.1-0.2	1170
0.2-0.3	3139
0.3-0.4	9240
0.4-0.5	3865
0.5-0.6	3077
0.6-0.7	5813
0.7-0.8	3583
0.8-0.85	529
0.85-0.9	195
0.9-0.95	33
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9664	High Similarity	NPC112596
0.9658	High Similarity	NPC246967
0.9492	High Similarity	NPC135414
0.935	High Similarity	NPC220935
0.9344	High Similarity	NPC266691
0.9339	High Similarity	NPC476006
0.9333	High Similarity	NPC183446
0.9268	High Similarity	NPC58164
0.9268	High Similarity	NPC10225
0.9268	High Similarity	NPC158477
0.9244	High Similarity	NPC285289
0.9231	High Similarity	NPC474612
0.9194	High Similarity	NPC51840
0.9194	High Similarity	NPC234488
0.9194	High Similarity	NPC299221
0.9194	High Similarity	NPC311680
0.918	High Similarity	NPC245060
0.912	High Similarity	NPC12275
0.912	High Similarity	NPC45715
0.912	High Similarity	NPC82503
0.912	High Similarity	NPC474356
0.912	High Similarity	NPC142530
0.9098	High Similarity	NPC234400
0.9098	High Similarity	NPC60885
0.9091	High Similarity	NPC95168
0.9048	High Similarity	NPC218884
0.9048	High Similarity	NPC6451
0.9032	High Similarity	NPC19694
0.9024	High Similarity	NPC214406
0.9024	High Similarity	NPC103823
0.9024	High Similarity	NPC18924
0.9024	High Similarity	NPC44748
0.9024	High Similarity	NPC28730
0.9024	High Similarity	NPC78974
0.9024	High Similarity	NPC223136
0.8992	High Similarity	NPC20674
0.8976	High Similarity	NPC474810
0.8968	High Similarity	NPC232275
0.896	High Similarity	NPC190144
0.8952	High Similarity	NPC236760
0.8952	High Similarity	NPC169474
0.8952	High Similarity	NPC82679
0.8952	High Similarity	NPC246620
0.8952	High Similarity	NPC293054
0.8952	High Similarity	NPC124452
0.8952	High Similarity	NPC324112
0.8952	High Similarity	NPC159968
0.8952	High Similarity	NPC236791
0.8952	High Similarity	NPC282000
0.8952	High Similarity	NPC74817
0.8952	High Similarity	NPC216836
0.8943	High Similarity	NPC299584
0.8943	High Similarity	NPC265483
0.8943	High Similarity	NPC82483
0.8934	High Similarity	NPC136319
0.8934	High Similarity	NPC121115
0.8926	High Similarity	NPC75713
0.8906	High Similarity	NPC103967
0.8898	High Similarity	NPC474635
0.8889	High Similarity	NPC224157
0.8889	High Similarity	NPC214860
0.8889	High Similarity	NPC192687
0.8852	High Similarity	NPC270326
0.8837	High Similarity	NPC255147
0.8837	High Similarity	NPC283009
0.8837	High Similarity	NPC134968
0.8837	High Similarity	NPC201357
0.8837	High Similarity	NPC472337
0.8837	High Similarity	NPC261873
0.8837	High Similarity	NPC281521
0.8833	High Similarity	NPC308217
0.8828	High Similarity	NPC37196
0.8828	High Similarity	NPC94236
0.8824	High Similarity	NPC52464
0.8824	High Similarity	NPC33270
0.8824	High Similarity	NPC304208
0.8824	High Similarity	NPC259638
0.8824	High Similarity	NPC69261
0.8819	High Similarity	NPC147317
0.8819	High Similarity	NPC15543
0.881	High Similarity	NPC45824
0.879	High Similarity	NPC233410
0.879	High Similarity	NPC203133
0.879	High Similarity	NPC221077
0.879	High Similarity	NPC472093
0.879	High Similarity	NPC105925
0.879	High Similarity	NPC193544
0.879	High Similarity	NPC117214
0.879	High Similarity	NPC208950
0.879	High Similarity	NPC298757
0.879	High Similarity	NPC33654
0.879	High Similarity	NPC116907
0.879	High Similarity	NPC57490
0.879	High Similarity	NPC251855
0.879	High Similarity	NPC17943
0.879	High Similarity	NPC475169
0.878	High Similarity	NPC220598
0.878	High Similarity	NPC165375
0.8779	High Similarity	NPC19869
0.877	High Similarity	NPC49341
0.8769	High Similarity	NPC472336
0.8769	High Similarity	NPC472334
0.876	High Similarity	NPC106215
0.875	High Similarity	NPC161203
0.874	High Similarity	NPC126836
0.8739	High Similarity	NPC193067
0.8739	High Similarity	NPC150624
0.873	High Similarity	NPC63179
0.873	High Similarity	NPC154866
0.873	High Similarity	NPC28765
0.8707	High Similarity	NPC168657
0.8702	High Similarity	NPC272157
0.8702	High Similarity	NPC474282
0.8702	High Similarity	NPC6262
0.8702	High Similarity	NPC201145
0.8702	High Similarity	NPC326797
0.8702	High Similarity	NPC107551
0.8702	High Similarity	NPC73535
0.8702	High Similarity	NPC276490
0.8702	High Similarity	NPC102904
0.8702	High Similarity	NPC176051
0.8702	High Similarity	NPC90615
0.8702	High Similarity	NPC103976
0.8702	High Similarity	NPC25111
0.8699	High Similarity	NPC41562
0.8699	High Similarity	NPC71579
0.8699	High Similarity	NPC473411
0.8699	High Similarity	NPC262253
0.8692	High Similarity	NPC252095
0.8682	High Similarity	NPC168059
0.8682	High Similarity	NPC269528
0.8682	High Similarity	NPC11060
0.8682	High Similarity	NPC229442
0.8678	High Similarity	NPC226629
0.8678	High Similarity	NPC184302
0.8672	High Similarity	NPC470096
0.8672	High Similarity	NPC470095
0.8667	High Similarity	NPC15860
0.8667	High Similarity	NPC127894
0.8667	High Similarity	NPC219070
0.8667	High Similarity	NPC470759
0.8661	High Similarity	NPC476968
0.8661	High Similarity	NPC170844
0.8661	High Similarity	NPC212015
0.8655	High Similarity	NPC53906
0.8655	High Similarity	NPC808
0.8651	High Similarity	NPC50368
0.8651	High Similarity	NPC252131
0.8651	High Similarity	NPC127587
0.8651	High Similarity	NPC210355
0.8651	High Similarity	NPC266555
0.8636	High Similarity	NPC79622
0.8636	High Similarity	NPC29868
0.8636	High Similarity	NPC212942
0.8636	High Similarity	NPC292882
0.8636	High Similarity	NPC127218
0.8636	High Similarity	NPC245207
0.8636	High Similarity	NPC319647
0.8636	High Similarity	NPC25966
0.8632	High Similarity	NPC195873
0.8629	High Similarity	NPC197757
0.8629	High Similarity	NPC282496
0.8629	High Similarity	NPC228922
0.8629	High Similarity	NPC233526
0.8629	High Similarity	NPC84086
0.8626	High Similarity	NPC300846
0.8626	High Similarity	NPC476639
0.8626	High Similarity	NPC114155
0.8615	High Similarity	NPC310854
0.8609	High Similarity	NPC233320
0.8607	High Similarity	NPC229401
0.8605	High Similarity	NPC127624
0.8605	High Similarity	NPC202762
0.8605	High Similarity	NPC86655
0.8595	High Similarity	NPC190514
0.8594	High Similarity	NPC229231
0.8583	High Similarity	NPC186843
0.8583	High Similarity	NPC114064
0.8583	High Similarity	NPC470213
0.8583	High Similarity	NPC206615
0.8583	High Similarity	NPC98631
0.8571	High Similarity	NPC295719
0.8571	High Similarity	NPC34431
0.8571	High Similarity	NPC276737
0.8571	High Similarity	NPC160283
0.8571	High Similarity	NPC284464
0.8571	High Similarity	NPC22610
0.8571	High Similarity	NPC254759
0.8571	High Similarity	NPC165026
0.8571	High Similarity	NPC76451
0.8571	High Similarity	NPC73505
0.8571	High Similarity	NPC223953
0.856	High Similarity	NPC228972
0.856	High Similarity	NPC5796
0.856	High Similarity	NPC206487
0.856	High Similarity	NPC122792
0.855	High Similarity	NPC112246
0.855	High Similarity	NPC327382
0.855	High Similarity	NPC256262
0.855	High Similarity	NPC121812

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474864 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	252
0.1-0.2	925
0.2-0.3	1741
0.3-0.4	2771
0.4-0.5	1748
0.5-0.6	1021
0.6-0.7	599
0.7-0.8	95
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8661	High Similarity	NPD3027	Phase 3
0.8438	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8359	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD1613	Approved
0.8319	Intermediate Similarity	NPD228	Approved
0.8197	Intermediate Similarity	NPD6671	Approved
0.8047	Intermediate Similarity	NPD4749	Approved
0.8	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD3018	Phase 2
0.7895	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD1548	Phase 1
0.782	Intermediate Similarity	NPD4625	Phase 3
0.7769	Intermediate Similarity	NPD2983	Phase 2
0.7769	Intermediate Similarity	NPD2982	Phase 2
0.7755	Intermediate Similarity	NPD2801	Approved
0.7752	Intermediate Similarity	NPD1610	Phase 2
0.7744	Intermediate Similarity	NPD4908	Phase 1
0.7712	Intermediate Similarity	NPD846	Approved
0.7712	Intermediate Similarity	NPD940	Approved
0.771	Intermediate Similarity	NPD6696	Suspended
0.7705	Intermediate Similarity	NPD4750	Phase 3
0.7692	Intermediate Similarity	NPD2981	Phase 2
0.7669	Intermediate Similarity	NPD2861	Phase 2
0.7655	Intermediate Similarity	NPD1653	Approved
0.763	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD422	Phase 1
0.7541	Intermediate Similarity	NPD290	Approved
0.7538	Intermediate Similarity	NPD3496	Discontinued
0.7517	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1511	Approved
0.7481	Intermediate Similarity	NPD1091	Approved
0.7479	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.746	Intermediate Similarity	NPD5283	Phase 1
0.7459	Intermediate Similarity	NPD968	Approved
0.745	Intermediate Similarity	NPD1934	Approved
0.7419	Intermediate Similarity	NPD3022	Approved
0.7419	Intermediate Similarity	NPD3021	Approved
0.7397	Intermediate Similarity	NPD1512	Approved
0.7376	Intermediate Similarity	NPD6100	Approved
0.7376	Intermediate Similarity	NPD6099	Approved
0.7372	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD596	Approved
0.7353	Intermediate Similarity	NPD600	Approved
0.735	Intermediate Similarity	NPD9296	Approved
0.7348	Intermediate Similarity	NPD3705	Approved
0.7339	Intermediate Similarity	NPD2684	Approved
0.7338	Intermediate Similarity	NPD230	Phase 1
0.7333	Intermediate Similarity	NPD1242	Phase 1
0.7324	Intermediate Similarity	NPD3540	Phase 1
0.7319	Intermediate Similarity	NPD2674	Phase 3
0.7303	Intermediate Similarity	NPD3882	Suspended
0.7288	Intermediate Similarity	NPD844	Approved
0.7266	Intermediate Similarity	NPD1558	Phase 1
0.7254	Intermediate Similarity	NPD3539	Phase 1
0.7252	Intermediate Similarity	NPD1357	Approved
0.7244	Intermediate Similarity	NPD7843	Approved
0.7241	Intermediate Similarity	NPD2219	Phase 1
0.7239	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD6111	Discontinued
0.7217	Intermediate Similarity	NPD9295	Approved
0.7209	Intermediate Similarity	NPD7157	Approved
0.7197	Intermediate Similarity	NPD4626	Approved
0.7197	Intermediate Similarity	NPD1778	Approved
0.7194	Intermediate Similarity	NPD840	Approved
0.7194	Intermediate Similarity	NPD839	Approved
0.719	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD2233	Approved
0.7164	Intermediate Similarity	NPD2232	Approved
0.7164	Intermediate Similarity	NPD2230	Approved
0.7154	Intermediate Similarity	NPD7340	Approved
0.7143	Intermediate Similarity	NPD2238	Phase 2
0.7143	Intermediate Similarity	NPD3620	Phase 2
0.7143	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1240	Approved
0.7133	Intermediate Similarity	NPD2935	Discontinued
0.713	Intermediate Similarity	NPD9094	Approved
0.7122	Intermediate Similarity	NPD3144	Approved
0.7122	Intermediate Similarity	NPD3145	Approved
0.7109	Intermediate Similarity	NPD7635	Approved
0.7103	Intermediate Similarity	NPD5177	Phase 3
0.7097	Intermediate Similarity	NPD6234	Discontinued
0.7089	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6166	Phase 2
0.7089	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7266	Discontinued
0.7083	Intermediate Similarity	NPD288	Approved
0.7083	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7054	Approved
0.7059	Intermediate Similarity	NPD8651	Approved
0.7054	Intermediate Similarity	NPD1398	Phase 1
0.7047	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD1607	Approved
0.7034	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD9494	Approved
0.7027	Intermediate Similarity	NPD4357	Discontinued
0.7021	Intermediate Similarity	NPD4060	Phase 1
0.7019	Intermediate Similarity	NPD7074	Phase 3
0.7019	Intermediate Similarity	NPD7472	Approved
0.7013	Intermediate Similarity	NPD3817	Phase 2
0.7007	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD37	Approved
0.6986	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD1652	Phase 2
0.698	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.698	Remote Similarity	NPD7447	Phase 1
0.6974	Remote Similarity	NPD4675	Approved
0.6974	Remote Similarity	NPD4678	Approved
0.6972	Remote Similarity	NPD447	Suspended
0.697	Remote Similarity	NPD5536	Phase 2
0.6962	Remote Similarity	NPD6232	Discontinued
0.6959	Remote Similarity	NPD7124	Phase 2
0.6953	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD709	Approved
0.6944	Remote Similarity	NPD1510	Phase 2
0.694	Remote Similarity	NPD9381	Approved
0.694	Remote Similarity	NPD9384	Approved
0.6939	Remote Similarity	NPD3892	Phase 2
0.6939	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7473	Discontinued
0.6934	Remote Similarity	NPD2922	Phase 1
0.6933	Remote Similarity	NPD7251	Discontinued
0.6923	Remote Similarity	NPD6653	Approved
0.6917	Remote Similarity	NPD2934	Approved
0.6917	Remote Similarity	NPD2933	Approved
0.6912	Remote Similarity	NPD2235	Phase 2
0.6912	Remote Similarity	NPD2231	Phase 2
0.6903	Remote Similarity	NPD5402	Approved
0.6901	Remote Similarity	NPD943	Approved
0.6894	Remote Similarity	NPD3818	Discontinued
0.6894	Remote Similarity	NPD7228	Approved
0.6892	Remote Similarity	NPD2677	Approved
0.689	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD3060	Approved
0.6871	Remote Similarity	NPD6674	Discontinued
0.6871	Remote Similarity	NPD6797	Phase 2
0.6866	Remote Similarity	NPD5691	Approved
0.6863	Remote Similarity	NPD4380	Phase 2
0.6861	Remote Similarity	NPD9622	Approved
0.686	Remote Similarity	NPD2860	Approved
0.686	Remote Similarity	NPD2859	Approved
0.6859	Remote Similarity	NPD4967	Phase 2
0.6859	Remote Similarity	NPD4966	Approved
0.6859	Remote Similarity	NPD4965	Approved
0.6855	Remote Similarity	NPD291	Approved
0.6853	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD5124	Phase 1
0.6852	Remote Similarity	NPD5844	Phase 1
0.6849	Remote Similarity	NPD5763	Approved
0.6849	Remote Similarity	NPD5762	Approved
0.6846	Remote Similarity	NPD9379	Approved
0.6846	Remote Similarity	NPD9377	Approved
0.6846	Remote Similarity	NPD821	Approved
0.6835	Remote Similarity	NPD6584	Phase 3
0.6833	Remote Similarity	NPD845	Approved
0.6829	Remote Similarity	NPD3020	Approved
0.6828	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5089	Approved
0.6818	Remote Similarity	NPD5090	Approved
0.6806	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD4097	Suspended
0.68	Remote Similarity	NPD7213	Phase 3
0.68	Remote Similarity	NPD1774	Approved
0.68	Remote Similarity	NPD7212	Phase 2
0.6797	Remote Similarity	NPD4005	Discontinued
0.6792	Remote Similarity	NPD7199	Phase 2
0.6791	Remote Similarity	NPD7533	Approved
0.6791	Remote Similarity	NPD7534	Approved
0.6788	Remote Similarity	NPD1608	Approved
0.6788	Remote Similarity	NPD7808	Phase 3
0.6788	Remote Similarity	NPD9269	Phase 2
0.6781	Remote Similarity	NPD1551	Phase 2
0.6779	Remote Similarity	NPD6190	Approved
0.6777	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD2797	Approved
0.6757	Remote Similarity	NPD4236	Phase 3
0.6757	Remote Similarity	NPD4237	Approved
0.6755	Remote Similarity	NPD3157	Approved
0.6755	Remote Similarity	NPD2532	Approved
0.6755	Remote Similarity	NPD3158	Phase 1
0.6755	Remote Similarity	NPD2533	Approved
0.6755	Remote Similarity	NPD2534	Approved
0.6755	Remote Similarity	NPD1424	Approved
0.6755	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD5451	Approved
0.6738	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD5735	Approved
0.6735	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD1375	Discontinued
0.6731	Remote Similarity	NPD1465	Phase 2
0.673	Remote Similarity	NPD5494	Approved
0.6718	Remote Similarity	NPD1138	Approved
0.6715	Remote Similarity	NPD1611	Approved
0.6714	Remote Similarity	NPD9621	Approved
0.6714	Remote Similarity	NPD3690	Phase 2

Structure

NPC474864 OpenBabel07101718322D 30 30 0 0 0 0 0 0 0 0999 V2000 0.8660 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 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 -0.8660 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 -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 0.0000 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 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 1.0000 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 0.8660 1.5000 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 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14487955
ChEMBL	CHEMBL485670
ZINC

Physicochemical Properties

Molecular Weight:	412.30
ALogP:	4.6016
MLogP:	4.1
XLogP:	7.791
# Rotatable Bonds:	20
Polar Surface Area:	49.69
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	30

Download Data

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