NPASS Natural Product

Natural Product: NPC475875

Natural Product ID:	NPC475875
Common Name:	7'-Hydroxydivanillyltetrahydrofuran
IUPAC Name:	4-[[(3S,4R)-4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
Synonyms:	7'-Hydroxydivanillyltetrahydrofuran
Molecular Formula:	C20H24O6
Standard InCHIKey:	LDYVVKWGJMWITK-FKTKBCEVSA-N
Standard InCHI:	InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)21)7-14-10-26-11-15(14)20(23)13-4-6-17(22)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20?/m1/s1
Canonical SMILES:	COc1cc(ccc1O)C[C@@H]1COC[C@@H]1C(c1ccc(c(c1)OC)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
NPO10745	Stereospermum personatum	Species	Bignoniaceae	Eukaryota				PMID[16309309]

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
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	IC50	=	110880	nM	10782668

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 NPC475875 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	241
0.1-0.2	957
0.2-0.3	2060
0.3-0.4	5253
0.4-0.5	8206
0.5-0.6	2560
0.6-0.7	6221
0.7-0.8	3903
0.8-0.85	797
0.85-0.9	486
0.9-0.95	164
0.95-1	41

Similarity Score	Similarity Level	Natural Product ID
0.9919	High Similarity	NPC92164
0.9919	High Similarity	NPC241522
0.9919	High Similarity	NPC174495
0.9919	High Similarity	NPC145305
0.9919	High Similarity	NPC257582
0.9919	High Similarity	NPC242807
0.9919	High Similarity	NPC64201
0.9919	High Similarity	NPC77040
0.9919	High Similarity	NPC42300
0.9919	High Similarity	NPC187998
0.9919	High Similarity	NPC153739
0.9839	High Similarity	NPC277804
0.9756	High Similarity	NPC184733
0.9756	High Similarity	NPC11258
0.9756	High Similarity	NPC21867
0.9756	High Similarity	NPC128208
0.9756	High Similarity	NPC282703
0.9756	High Similarity	NPC45774
0.9756	High Similarity	NPC129570
0.9756	High Similarity	NPC470084
0.968	High Similarity	NPC161557
0.968	High Similarity	NPC40432
0.968	High Similarity	NPC27843
0.968	High Similarity	NPC7171
0.968	High Similarity	NPC228346
0.968	High Similarity	NPC158079
0.968	High Similarity	NPC115207
0.9675	High Similarity	NPC118533
0.9675	High Similarity	NPC165045
0.9606	High Similarity	NPC287745
0.9603	High Similarity	NPC207400
0.9603	High Similarity	NPC181049
0.9593	High Similarity	NPC206882
0.9531	High Similarity	NPC184938
0.9531	High Similarity	NPC101624
0.9528	High Similarity	NPC158331
0.9516	High Similarity	NPC5428
0.9512	High Similarity	NPC148627
0.9508	High Similarity	NPC280704
0.9508	High Similarity	NPC31344
0.9508	High Similarity	NPC317769
0.9457	High Similarity	NPC177160
0.9457	High Similarity	NPC10737
0.9457	High Similarity	NPC54743
0.9457	High Similarity	NPC209985
0.9457	High Similarity	NPC263367
0.9457	High Similarity	NPC29799
0.9457	High Similarity	NPC477939
0.9457	High Similarity	NPC156502
0.9453	High Similarity	NPC244983
0.9453	High Similarity	NPC67247
0.9453	High Similarity	NPC326095
0.9449	High Similarity	NPC204215
0.9449	High Similarity	NPC175067
0.9449	High Similarity	NPC106739
0.9449	High Similarity	NPC4940
0.944	High Similarity	NPC252307
0.944	High Similarity	NPC245826
0.944	High Similarity	NPC474178
0.9426	High Similarity	NPC85488
0.938	High Similarity	NPC99572
0.938	High Similarity	NPC126409
0.937	High Similarity	NPC474017
0.936	High Similarity	NPC319625
0.936	High Similarity	NPC147821
0.936	High Similarity	NPC183181
0.936	High Similarity	NPC111247
0.936	High Similarity	NPC163332
0.936	High Similarity	NPC118787
0.936	High Similarity	NPC292056
0.936	High Similarity	NPC41706
0.935	High Similarity	NPC473451
0.935	High Similarity	NPC471693
0.9344	High Similarity	NPC312675
0.9344	High Similarity	NPC343720
0.9344	High Similarity	NPC113865
0.9344	High Similarity	NPC184651
0.9344	High Similarity	NPC470212
0.9344	High Similarity	NPC476343
0.9344	High Similarity	NPC473853
0.9344	High Similarity	NPC324571
0.9344	High Similarity	NPC54872
0.9344	High Similarity	NPC262156
0.9308	High Similarity	NPC471988
0.9308	High Similarity	NPC77861
0.9302	High Similarity	NPC49603
0.9302	High Similarity	NPC471942
0.9302	High Similarity	NPC193026
0.9302	High Similarity	NPC187616
0.9297	High Similarity	NPC471505
0.9291	High Similarity	NPC173308
0.9291	High Similarity	NPC181079
0.928	High Similarity	NPC191037
0.928	High Similarity	NPC178284
0.928	High Similarity	NPC58607
0.9274	High Similarity	NPC293701
0.9274	High Similarity	NPC48990
0.9274	High Similarity	NPC114901
0.9262	High Similarity	NPC207613
0.9237	High Similarity	NPC281780
0.9231	High Similarity	NPC165155
0.9231	High Similarity	NPC24490
0.9231	High Similarity	NPC34103
0.9231	High Similarity	NPC142547
0.9231	High Similarity	NPC141765
0.9231	High Similarity	NPC135777
0.9225	High Similarity	NPC26394
0.9213	High Similarity	NPC170844
0.9213	High Similarity	NPC476968
0.9213	High Similarity	NPC86030
0.9213	High Similarity	NPC5851
0.92	High Similarity	NPC194519
0.9187	High Similarity	NPC312713
0.9187	High Similarity	NPC172676
0.9187	High Similarity	NPC57268
0.9187	High Similarity	NPC65933
0.9187	High Similarity	NPC216929
0.9187	High Similarity	NPC126935
0.9187	High Similarity	NPC470804
0.918	High Similarity	NPC117780
0.918	High Similarity	NPC95614
0.918	High Similarity	NPC242885
0.918	High Similarity	NPC56214
0.918	High Similarity	NPC227217
0.918	High Similarity	NPC165133
0.918	High Similarity	NPC232316
0.9173	High Similarity	NPC471414
0.9173	High Similarity	NPC87725
0.9173	High Similarity	NPC100675
0.9173	High Similarity	NPC472711
0.9173	High Similarity	NPC263261
0.9167	High Similarity	NPC123526
0.9167	High Similarity	NPC193666
0.9167	High Similarity	NPC88640
0.9154	High Similarity	NPC478085
0.9147	High Similarity	NPC230219
0.9147	High Similarity	NPC253105
0.9147	High Similarity	NPC201587
0.9141	High Similarity	NPC275950
0.9141	High Similarity	NPC143483
0.9134	High Similarity	NPC206615
0.9134	High Similarity	NPC470213
0.9134	High Similarity	NPC98631
0.9134	High Similarity	NPC72529
0.9134	High Similarity	NPC186843
0.912	High Similarity	NPC257682
0.912	High Similarity	NPC18449
0.912	High Similarity	NPC34902
0.912	High Similarity	NPC94276
0.912	High Similarity	NPC146355
0.912	High Similarity	NPC121783
0.912	High Similarity	NPC109822
0.912	High Similarity	NPC131747
0.9104	High Similarity	NPC476356
0.9104	High Similarity	NPC253878
0.9098	High Similarity	NPC311595
0.9098	High Similarity	NPC281298
0.9098	High Similarity	NPC310338
0.9098	High Similarity	NPC254759
0.9098	High Similarity	NPC24474
0.9098	High Similarity	NPC55793
0.9098	High Similarity	NPC160283
0.9098	High Similarity	NPC309124
0.9098	High Similarity	NPC184797
0.9091	High Similarity	NPC474039
0.9084	High Similarity	NPC93783
0.9077	High Similarity	NPC169973
0.907	High Similarity	NPC472597
0.907	High Similarity	NPC470095
0.907	High Similarity	NPC470096
0.907	High Similarity	NPC476345
0.9062	High Similarity	NPC212015
0.9055	High Similarity	NPC127587
0.9037	High Similarity	NPC185307
0.9037	High Similarity	NPC477616
0.9037	High Similarity	NPC477898
0.9037	High Similarity	NPC470950
0.9032	High Similarity	NPC290451
0.9032	High Similarity	NPC127389
0.9032	High Similarity	NPC38996
0.9032	High Similarity	NPC160380
0.903	High Similarity	NPC311530
0.903	High Similarity	NPC470372
0.9024	High Similarity	NPC177475
0.9024	High Similarity	NPC148615
0.9024	High Similarity	NPC35071
0.9023	High Similarity	NPC236306
0.9023	High Similarity	NPC232164
0.9023	High Similarity	NPC292882
0.9023	High Similarity	NPC473739
0.9016	High Similarity	NPC474040
0.9016	High Similarity	NPC474214
0.9016	High Similarity	NPC470626
0.9008	High Similarity	NPC311256
0.9	High Similarity	NPC470752
0.9	High Similarity	NPC147616
0.9	High Similarity	NPC18842
0.9	High Similarity	NPC104077
0.9	High Similarity	NPC35932
0.9	High Similarity	NPC7903

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475875 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	235
0.1-0.2	797
0.2-0.3	1382
0.3-0.4	2551
0.4-0.5	2099
0.5-0.6	1066
0.6-0.7	777
0.7-0.8	239
0.8-0.85	11
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9213	High Similarity	NPD3027	Phase 3
0.8607	High Similarity	NPD5283	Phase 1
0.8571	High Similarity	NPD1612	Clinical (unspecified phase)
0.8571	High Similarity	NPD1613	Approved
0.8443	Intermediate Similarity	NPD228	Approved
0.8433	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.8433	Intermediate Similarity	NPD3620	Phase 2
0.8279	Intermediate Similarity	NPD3022	Approved
0.8279	Intermediate Similarity	NPD3021	Approved
0.8271	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8195	Intermediate Similarity	NPD2861	Phase 2
0.8195	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8168	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8154	Intermediate Similarity	NPD3705	Approved
0.8062	Intermediate Similarity	NPD1357	Approved
0.7903	Intermediate Similarity	NPD2684	Approved
0.7899	Intermediate Similarity	NPD4060	Phase 1
0.7895	Intermediate Similarity	NPD6234	Discontinued
0.7891	Intermediate Similarity	NPD7157	Approved
0.7868	Intermediate Similarity	NPD4908	Phase 1
0.7832	Intermediate Similarity	NPD3060	Approved
0.7832	Intermediate Similarity	NPD4237	Approved
0.7832	Intermediate Similarity	NPD4236	Phase 3
0.7817	Intermediate Similarity	NPD7266	Discontinued
0.7801	Intermediate Similarity	NPD5588	Approved
0.78	Intermediate Similarity	NPD37	Approved
0.7795	Intermediate Similarity	NPD7843	Approved
0.777	Intermediate Similarity	NPD1558	Phase 1
0.7763	Intermediate Similarity	NPD4967	Phase 2
0.7763	Intermediate Similarity	NPD4965	Approved
0.7763	Intermediate Similarity	NPD4966	Approved
0.7761	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7761	Intermediate Similarity	NPD2982	Phase 2
0.7761	Intermediate Similarity	NPD2983	Phase 2
0.7754	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD2977	Approved
0.7748	Intermediate Similarity	NPD2978	Approved
0.7744	Intermediate Similarity	NPD1610	Phase 2
0.773	Intermediate Similarity	NPD4536	Approved
0.773	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD4538	Approved
0.7714	Intermediate Similarity	NPD5735	Approved
0.7708	Intermediate Similarity	NPD6674	Discontinued
0.7708	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD2981	Phase 2
0.7682	Intermediate Similarity	NPD1934	Approved
0.7664	Intermediate Similarity	NPD3018	Phase 2
0.7658	Intermediate Similarity	NPD7228	Approved
0.7655	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD4110	Phase 3
0.7655	Intermediate Similarity	NPD6331	Phase 2
0.7647	Intermediate Similarity	NPD3094	Phase 2
0.7643	Intermediate Similarity	NPD2238	Phase 2
0.7634	Intermediate Similarity	NPD5536	Phase 2
0.7619	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD6355	Discontinued
0.7586	Intermediate Similarity	NPD5177	Phase 3
0.7569	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD5762	Approved
0.7569	Intermediate Similarity	NPD5763	Approved
0.7552	Intermediate Similarity	NPD5960	Phase 3
0.7551	Intermediate Similarity	NPD5058	Phase 3
0.7541	Intermediate Similarity	NPD3020	Approved
0.754	Intermediate Similarity	NPD290	Approved
0.7535	Intermediate Similarity	NPD6653	Approved
0.7532	Intermediate Similarity	NPD3882	Suspended
0.7516	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5111	Phase 2
0.75	Intermediate Similarity	NPD2161	Phase 2
0.75	Intermediate Similarity	NPD5109	Approved
0.75	Intermediate Similarity	NPD5110	Phase 2
0.7483	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD1091	Approved
0.7481	Intermediate Similarity	NPD6671	Approved
0.7481	Intermediate Similarity	NPD3092	Approved
0.7466	Intermediate Similarity	NPD4162	Approved
0.7465	Intermediate Similarity	NPD3657	Discovery
0.7464	Intermediate Similarity	NPD6584	Phase 3
0.7463	Intermediate Similarity	NPD6516	Phase 2
0.7463	Intermediate Similarity	NPD5846	Approved
0.746	Intermediate Similarity	NPD968	Approved
0.7452	Intermediate Similarity	NPD7199	Phase 2
0.7448	Intermediate Similarity	NPD1375	Discontinued
0.7447	Intermediate Similarity	NPD2674	Phase 3
0.7445	Intermediate Similarity	NPD8651	Approved
0.7444	Intermediate Similarity	NPD1548	Phase 1
0.7438	Intermediate Similarity	NPD3818	Discontinued
0.7429	Intermediate Similarity	NPD7095	Approved
0.7426	Intermediate Similarity	NPD2235	Phase 2
0.7426	Intermediate Similarity	NPD2231	Phase 2
0.7421	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD2489	Approved
0.7421	Intermediate Similarity	NPD27	Approved
0.7421	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6166	Phase 2
0.7419	Intermediate Similarity	NPD291	Approved
0.7417	Intermediate Similarity	NPD1653	Approved
0.7415	Intermediate Similarity	NPD4628	Phase 3
0.7403	Intermediate Similarity	NPD2801	Approved
0.74	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD7526	Approved
0.74	Intermediate Similarity	NPD52	Approved
0.7394	Intermediate Similarity	NPD4140	Approved
0.7376	Intermediate Similarity	NPD3145	Approved
0.7376	Intermediate Similarity	NPD3144	Approved
0.7376	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD5327	Phase 3
0.7372	Intermediate Similarity	NPD4749	Approved
0.7365	Intermediate Similarity	NPD6190	Approved
0.7365	Intermediate Similarity	NPD5241	Discontinued
0.7365	Intermediate Similarity	NPD2677	Approved
0.7357	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2563	Approved
0.7355	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2560	Approved
0.7338	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD5126	Approved
0.7333	Intermediate Similarity	NPD5125	Phase 3
0.7333	Intermediate Similarity	NPD4123	Phase 3
0.7324	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD6233	Phase 2
0.7313	Intermediate Similarity	NPD3091	Approved
0.731	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD4625	Phase 3
0.7299	Intermediate Similarity	NPD2230	Approved
0.7299	Intermediate Similarity	NPD2232	Approved
0.7299	Intermediate Similarity	NPD2233	Approved
0.7295	Intermediate Similarity	NPD2860	Approved
0.7295	Intermediate Similarity	NPD2859	Approved
0.729	Intermediate Similarity	NPD5772	Approved
0.729	Intermediate Similarity	NPD5773	Approved
0.7289	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD9494	Approved
0.7285	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3061	Approved
0.7273	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3059	Approved
0.7273	Intermediate Similarity	NPD3062	Approved
0.7261	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD7685	Pre-registration
0.7255	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD4005	Discontinued
0.7254	Intermediate Similarity	NPD6798	Discontinued
0.725	Intermediate Similarity	NPD2969	Approved
0.725	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD2970	Approved
0.7246	Intermediate Similarity	NPD6582	Phase 2
0.7246	Intermediate Similarity	NPD6583	Phase 3
0.7241	Intermediate Similarity	NPD6895	Approved
0.7241	Intermediate Similarity	NPD6896	Approved
0.7239	Intermediate Similarity	NPD7074	Phase 3
0.7233	Intermediate Similarity	NPD8127	Discontinued
0.7219	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD4624	Approved
0.7213	Intermediate Similarity	NPD9296	Approved
0.7213	Intermediate Similarity	NPD2933	Approved
0.7213	Intermediate Similarity	NPD2934	Approved
0.7208	Intermediate Similarity	NPD4675	Approved
0.7208	Intermediate Similarity	NPD4678	Approved
0.7206	Intermediate Similarity	NPD2667	Approved
0.7206	Intermediate Similarity	NPD9384	Approved
0.7206	Intermediate Similarity	NPD9381	Approved
0.7206	Intermediate Similarity	NPD2668	Approved
0.72	Intermediate Similarity	NPD7124	Phase 2
0.7194	Intermediate Similarity	NPD6696	Suspended
0.719	Intermediate Similarity	NPD3686	Approved
0.719	Intermediate Similarity	NPD3687	Approved
0.7188	Intermediate Similarity	NPD3051	Approved
0.7185	Intermediate Similarity	NPD1182	Approved
0.7181	Intermediate Similarity	NPD4535	Phase 3
0.7181	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7054	Approved
0.7174	Intermediate Similarity	NPD1840	Phase 2
0.7174	Intermediate Similarity	NPD1608	Approved
0.7172	Intermediate Similarity	NPD6353	Approved
0.7172	Intermediate Similarity	NPD5314	Approved
0.717	Intermediate Similarity	NPD5494	Approved
0.7169	Intermediate Similarity	NPD7313	Approved
0.7169	Intermediate Similarity	NPD7311	Approved
0.7169	Intermediate Similarity	NPD7312	Approved
0.7169	Intermediate Similarity	NPD7310	Approved
0.7162	Intermediate Similarity	NPD2424	Discontinued
0.7162	Intermediate Similarity	NPD7037	Approved
0.7154	Intermediate Similarity	NPD5451	Approved
0.7152	Intermediate Similarity	NPD4357	Discontinued
0.7152	Intermediate Similarity	NPD7240	Approved
0.7152	Intermediate Similarity	NPD1511	Approved
0.7143	Intermediate Similarity	NPD2438	Suspended
0.7143	Intermediate Similarity	NPD4663	Approved
0.7134	Intermediate Similarity	NPD7472	Approved
0.7132	Intermediate Similarity	NPD5585	Approved
0.7126	Intermediate Similarity	NPD7309	Approved
0.7122	Intermediate Similarity	NPD9622	Approved
0.7122	Intermediate Similarity	NPD3685	Discontinued
0.7121	Intermediate Similarity	NPD5535	Approved
0.7105	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1754	Clinical (unspecified phase)

Structure

NPC475875 OpenBabel07101719142D 26 28 0 0 1 0 0 0 0 0999 V2000 -8.0590 -2.4737 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 -4.8785 -4.1720 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 -5.8296 -4.4811 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 -3.7195 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -2.5248 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 -4.1808 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -3.1939 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 -3.5116 -1.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5727 -3.8119 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 -6.3648 -2.8338 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 -1.7321 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.5238 -4.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1079 -2.1647 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 -3.6808 -0.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 5 2 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 13 20 1 0 0 0 0 14 7 1 6 0 0 0 14 15 1 0 0 0 0 15 20 1 6 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566586
ChEMBL	CHEMBL517783
ZINC

Physicochemical Properties

Molecular Weight:	360.16
ALogP:	-1.9568
MLogP:	3
XLogP:	1.696
# Rotatable Bonds:	11
Polar Surface Area:	88.38
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	26

Download Data

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