NPASS Natural Product

Natural Product: NPC72554

Natural Product ID:	NPC72554
Common Name:	Quercetin 3-O-Alpha-L-Rhamnopyranosyl(1->6)-[(4-O-Trans-P-Coumaroyl)-Alpha-L-Rhamnopyranosyl(1->2)]-(3-O-Trans-P-Coumaroyl)-Beta-D-Galactopyranoside
IUPAC Name:	[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C51H52O24
Standard InCHIKey:	NSOXFPIGIUWTDU-SCYPOZLLSA-N
Standard InCHI:	InChI=1S/C51H52O24/c1-21-37(60)40(63)42(65)49(68-21)67-20-33-38(61)46(73-35(59)16-8-24-5-12-27(53)13-6-24)48(75-50-43(66)41(64)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-39(62)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37-38,40-44,46,48-57,60-61,63-66H,20H2,1-2H3/b15-7+,16-8+/t21-,22-,33+,37-,38-,40+,41-,42+,43+,44-,46-,48+,49+,50-,51-/m0/s1
Canonical SMILES:	Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)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
NPO10828	Adina racemosa	Species	Rubiaceae	Eukaryota				PMID[15043423]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		FC	=	10		17850214

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 NPC72554 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	340
0.1-0.2	1319
0.2-0.3	2897
0.3-0.4	6032
0.4-0.5	6196
0.5-0.6	3714
0.6-0.7	4086
0.7-0.8	4239
0.8-0.85	1266
0.85-0.9	466
0.9-0.95	280
0.95-1	54

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC97817
1.0	High Similarity	NPC30011
0.9882	High Similarity	NPC249560
0.9882	High Similarity	NPC223860
0.9882	High Similarity	NPC275977
0.9825	High Similarity	NPC474093
0.9825	High Similarity	NPC33083
0.9825	High Similarity	NPC104910
0.9825	High Similarity	NPC295625
0.9825	High Similarity	NPC473554
0.9825	High Similarity	NPC470719
0.9824	High Similarity	NPC162394
0.9824	High Similarity	NPC241781
0.9824	High Similarity	NPC156785
0.9767	High Similarity	NPC475179
0.9766	High Similarity	NPC470717
0.9766	High Similarity	NPC470713
0.9766	High Similarity	NPC460984
0.9766	High Similarity	NPC21359
0.9766	High Similarity	NPC25946
0.9766	High Similarity	NPC470720
0.9708	High Similarity	NPC470718
0.9708	High Similarity	NPC297503
0.9708	High Similarity	NPC97119
0.9708	High Similarity	NPC135831
0.9591	High Similarity	NPC471030
0.9588	High Similarity	NPC292019
0.9588	High Similarity	NPC14187
0.9588	High Similarity	NPC89127
0.9588	High Similarity	NPC471669
0.9588	High Similarity	NPC122467
0.9588	High Similarity	NPC473862
0.9588	High Similarity	NPC202908
0.9588	High Similarity	NPC231787
0.954	High Similarity	NPC64755
0.9532	High Similarity	NPC477895
0.9532	High Similarity	NPC217520
0.9532	High Similarity	NPC37668
0.9532	High Similarity	NPC196127
0.9532	High Similarity	NPC251417
0.9532	High Similarity	NPC267680
0.9532	High Similarity	NPC113836
0.9532	High Similarity	NPC35167
0.9532	High Similarity	NPC139571
0.9532	High Similarity	NPC253521
0.9532	High Similarity	NPC293626
0.9532	High Similarity	NPC89052
0.9532	High Similarity	NPC173837
0.9532	High Similarity	NPC217387
0.9532	High Similarity	NPC258044
0.9529	High Similarity	NPC214621
0.9529	High Similarity	NPC34267
0.9529	High Similarity	NPC223426
0.9529	High Similarity	NPC81042
0.9477	High Similarity	NPC192539
0.9474	High Similarity	NPC144097
0.9474	High Similarity	NPC61904
0.9474	High Similarity	NPC219043
0.9474	High Similarity	NPC48984
0.9425	High Similarity	NPC470416
0.9425	High Similarity	NPC470455
0.9425	High Similarity	NPC470451
0.9419	High Similarity	NPC120952
0.9415	High Similarity	NPC294815
0.9415	High Similarity	NPC473327
0.9415	High Similarity	NPC253685
0.9415	High Similarity	NPC220173
0.9415	High Similarity	NPC19108
0.9415	High Similarity	NPC16194
0.9415	High Similarity	NPC476472
0.9412	High Similarity	NPC217822
0.9412	High Similarity	NPC470714
0.9412	High Similarity	NPC471725
0.9412	High Similarity	NPC155877
0.9412	High Similarity	NPC470715
0.9412	High Similarity	NPC470716
0.9412	High Similarity	NPC134532
0.9412	High Similarity	NPC11847
0.9412	High Similarity	NPC33054
0.9412	High Similarity	NPC101399
0.9412	High Similarity	NPC471748
0.9412	High Similarity	NPC221288
0.9412	High Similarity	NPC203259
0.9412	High Similarity	NPC176740
0.9412	High Similarity	NPC474522
0.9368	High Similarity	NPC470449
0.9368	High Similarity	NPC199172
0.9368	High Similarity	NPC470447
0.9368	High Similarity	NPC470445
0.9368	High Similarity	NPC36138
0.9368	High Similarity	NPC35924
0.9368	High Similarity	NPC470446
0.9357	High Similarity	NPC472993
0.9353	High Similarity	NPC470712
0.9353	High Similarity	NPC156869
0.9353	High Similarity	NPC116864
0.9353	High Similarity	NPC164704
0.9353	High Similarity	NPC95866
0.9353	High Similarity	NPC259896
0.9353	High Similarity	NPC244776
0.9353	High Similarity	NPC188815
0.9353	High Similarity	NPC96605
0.9353	High Similarity	NPC92815
0.9353	High Similarity	NPC254855
0.9353	High Similarity	NPC255157
0.9353	High Similarity	NPC218161
0.9353	High Similarity	NPC469344
0.9353	High Similarity	NPC280642
0.9353	High Similarity	NPC136042
0.9353	High Similarity	NPC29958
0.9353	High Similarity	NPC67326
0.9353	High Similarity	NPC67105
0.931	High Similarity	NPC469371
0.9302	High Similarity	NPC198199
0.9298	High Similarity	NPC175107
0.9298	High Similarity	NPC180918
0.9298	High Similarity	NPC47140
0.9298	High Similarity	NPC67134
0.9298	High Similarity	NPC60735
0.9298	High Similarity	NPC153755
0.9298	High Similarity	NPC26230
0.9298	High Similarity	NPC190003
0.9294	High Similarity	NPC227508
0.927	High Similarity	NPC264302
0.9253	High Similarity	NPC470444
0.9253	High Similarity	NPC473571
0.9253	High Similarity	NPC470443
0.9253	High Similarity	NPC473682
0.9253	High Similarity	NPC110941
0.9253	High Similarity	NPC241423
0.9253	High Similarity	NPC126784
0.9249	High Similarity	NPC154741
0.9249	High Similarity	NPC470949
0.9249	High Similarity	NPC65563
0.9249	High Similarity	NPC296018
0.9244	High Similarity	NPC476374
0.9244	High Similarity	NPC4390
0.9244	High Similarity	NPC88560
0.9244	High Similarity	NPC172033
0.9244	High Similarity	NPC175230
0.924	High Similarity	NPC285197
0.924	High Similarity	NPC206123
0.924	High Similarity	NPC235260
0.924	High Similarity	NPC155763
0.924	High Similarity	NPC20505
0.9235	High Similarity	NPC84362
0.9235	High Similarity	NPC223424
0.9235	High Similarity	NPC317489
0.9235	High Similarity	NPC127546
0.9235	High Similarity	NPC173637
0.9235	High Similarity	NPC52550
0.9235	High Similarity	NPC275454
0.9231	High Similarity	NPC470450
0.9209	High Similarity	NPC65489
0.9205	High Similarity	NPC75574
0.9205	High Similarity	NPC318119
0.9205	High Similarity	NPC231254
0.9195	High Similarity	NPC476773
0.9191	High Similarity	NPC294629
0.9186	High Similarity	NPC476370
0.9181	High Similarity	NPC138927
0.9181	High Similarity	NPC86008
0.9181	High Similarity	NPC120099
0.9181	High Similarity	NPC223747
0.9181	High Similarity	NPC219904
0.9181	High Similarity	NPC225434
0.9181	High Similarity	NPC195257
0.9181	High Similarity	NPC209296
0.9181	High Similarity	NPC203050
0.9181	High Similarity	NPC52382
0.9181	High Similarity	NPC43587
0.9181	High Similarity	NPC105283
0.9181	High Similarity	NPC270578
0.9176	High Similarity	NPC179950
0.9176	High Similarity	NPC277174
0.9176	High Similarity	NPC221342
0.9176	High Similarity	NPC73855
0.9176	High Similarity	NPC12013
0.9176	High Similarity	NPC88789
0.9176	High Similarity	NPC118284
0.9176	High Similarity	NPC253662
0.9176	High Similarity	NPC281131
0.9176	High Similarity	NPC8856
0.9176	High Similarity	NPC135599
0.9176	High Similarity	NPC476470
0.9176	High Similarity	NPC32641
0.9176	High Similarity	NPC56077
0.9176	High Similarity	NPC115674
0.9176	High Similarity	NPC473278
0.9176	High Similarity	NPC328940
0.9176	High Similarity	NPC308404
0.9176	High Similarity	NPC256188
0.9176	High Similarity	NPC210073
0.9176	High Similarity	NPC189564
0.9176	High Similarity	NPC274618
0.9176	High Similarity	NPC260504
0.9176	High Similarity	NPC11432
0.9176	High Similarity	NPC203145
0.9176	High Similarity	NPC145038
0.9176	High Similarity	NPC64425

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC72554 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	345
0.1-0.2	908
0.2-0.3	1968
0.3-0.4	2627
0.4-0.5	1899
0.5-0.6	943
0.6-0.7	325
0.7-0.8	108
0.8-0.85	23
0.85-0.9	8
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9471	High Similarity	NPD7251	Discontinued
0.9415	High Similarity	NPD7808	Phase 3
0.9412	High Similarity	NPD6797	Phase 2
0.924	High Similarity	NPD7472	Approved
0.9181	High Similarity	NPD7054	Approved
0.9128	High Similarity	NPD7074	Phase 3
0.908	High Similarity	NPD4338	Clinical (unspecified phase)
0.8966	High Similarity	NPD7993	Clinical (unspecified phase)
0.896	High Similarity	NPD7804	Clinical (unspecified phase)
0.8895	High Similarity	NPD6166	Phase 2
0.8895	High Similarity	NPD6167	Clinical (unspecified phase)
0.8895	High Similarity	NPD6168	Clinical (unspecified phase)
0.8686	High Similarity	NPD3818	Discontinued
0.8655	High Similarity	NPD4381	Clinical (unspecified phase)
0.8538	High Similarity	NPD3817	Phase 2
0.8488	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8439	Intermediate Similarity	NPD7075	Discontinued
0.8398	Intermediate Similarity	NPD8313	Approved
0.8398	Intermediate Similarity	NPD8312	Approved
0.8378	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD1934	Approved
0.8276	Intermediate Similarity	NPD3882	Suspended
0.8266	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8266	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8218	Intermediate Similarity	NPD5402	Approved
0.8208	Intermediate Similarity	NPD6801	Discontinued
0.8187	Intermediate Similarity	NPD6559	Discontinued
0.8176	Intermediate Similarity	NPD1512	Approved
0.8161	Intermediate Similarity	NPD2801	Approved
0.8129	Intermediate Similarity	NPD5403	Approved
0.8092	Intermediate Similarity	NPD4380	Phase 2
0.8075	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8059	Intermediate Similarity	NPD1511	Approved
0.8059	Intermediate Similarity	NPD6799	Approved
0.8057	Intermediate Similarity	NPD8455	Phase 2
0.8056	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.802	Intermediate Similarity	NPD8151	Discontinued
0.8012	Intermediate Similarity	NPD5401	Approved
0.7989	Intermediate Similarity	NPD6959	Discontinued
0.7955	Intermediate Similarity	NPD7819	Suspended
0.7943	Intermediate Similarity	NPD7411	Suspended
0.7923	Intermediate Similarity	NPD5844	Phase 1
0.791	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD7685	Pre-registration
0.7874	Intermediate Similarity	NPD1653	Approved
0.7869	Intermediate Similarity	NPD7228	Approved
0.7869	Intermediate Similarity	NPD3751	Discontinued
0.7865	Intermediate Similarity	NPD7768	Phase 2
0.7857	Intermediate Similarity	NPD7435	Discontinued
0.7845	Intermediate Similarity	NPD3787	Discontinued
0.7819	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7814	Intermediate Similarity	NPD7473	Discontinued
0.7803	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7802	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD6599	Discontinued
0.7753	Intermediate Similarity	NPD1465	Phase 2
0.7747	Intermediate Similarity	NPD6232	Discontinued
0.7735	Intermediate Similarity	NPD5494	Approved
0.7732	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD8320	Phase 1
0.7727	Intermediate Similarity	NPD8319	Approved
0.7711	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD7874	Approved
0.7706	Intermediate Similarity	NPD7266	Discontinued
0.7701	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7199	Phase 2
0.7677	Intermediate Similarity	NPD7696	Phase 3
0.7677	Intermediate Similarity	NPD7698	Approved
0.7677	Intermediate Similarity	NPD7697	Approved
0.7673	Intermediate Similarity	NPD7783	Phase 2
0.7673	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD1549	Phase 2
0.7638	Intermediate Similarity	NPD7870	Phase 2
0.7638	Intermediate Similarity	NPD7871	Phase 2
0.763	Intermediate Similarity	NPD6190	Approved
0.7614	Intermediate Similarity	NPD6776	Approved
0.7614	Intermediate Similarity	NPD6781	Approved
0.7614	Intermediate Similarity	NPD6779	Approved
0.7614	Intermediate Similarity	NPD6780	Approved
0.7614	Intermediate Similarity	NPD6782	Approved
0.7614	Intermediate Similarity	NPD6778	Approved
0.7614	Intermediate Similarity	NPD6777	Approved
0.7612	Intermediate Similarity	NPD7701	Phase 2
0.7602	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD919	Approved
0.7544	Intermediate Similarity	NPD2796	Approved
0.7527	Intermediate Similarity	NPD3749	Approved
0.7513	Intermediate Similarity	NPD7240	Approved
0.7513	Intermediate Similarity	NPD7700	Phase 2
0.7513	Intermediate Similarity	NPD7699	Phase 2
0.7486	Intermediate Similarity	NPD6234	Discontinued
0.7485	Intermediate Similarity	NPD1510	Phase 2
0.7471	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD7801	Approved
0.7409	Intermediate Similarity	NPD8150	Discontinued
0.7403	Intermediate Similarity	NPD37	Approved
0.7389	Intermediate Similarity	NPD7584	Approved
0.7377	Intermediate Similarity	NPD4965	Approved
0.7377	Intermediate Similarity	NPD4966	Approved
0.7377	Intermediate Similarity	NPD4967	Phase 2
0.7371	Intermediate Similarity	NPD3750	Approved
0.736	Intermediate Similarity	NPD6534	Approved
0.736	Intermediate Similarity	NPD6535	Approved
0.7356	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7458	Discontinued
0.7326	Intermediate Similarity	NPD3926	Phase 2
0.732	Intermediate Similarity	NPD8434	Phase 2
0.7314	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD1247	Approved
0.731	Intermediate Similarity	NPD230	Phase 1
0.731	Intermediate Similarity	NPD1933	Approved
0.7287	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD6823	Phase 2
0.7273	Intermediate Similarity	NPD4628	Phase 3
0.7251	Intermediate Similarity	NPD1240	Approved
0.7251	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD1613	Approved
0.7241	Intermediate Similarity	NPD7680	Approved
0.7241	Intermediate Similarity	NPD1551	Phase 2
0.7235	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7585	Approved
0.7168	Intermediate Similarity	NPD1607	Approved
0.7151	Intermediate Similarity	NPD943	Approved
0.7143	Intermediate Similarity	NPD2935	Discontinued
0.7136	Intermediate Similarity	NPD7583	Approved
0.7135	Intermediate Similarity	NPD6798	Discontinued
0.7129	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD447	Suspended
0.7093	Intermediate Similarity	NPD6233	Phase 2
0.7086	Intermediate Similarity	NPD3748	Approved
0.7056	Intermediate Similarity	NPD7390	Discontinued
0.7049	Intermediate Similarity	NPD3226	Approved
0.7037	Intermediate Similarity	NPD8127	Discontinued
0.7037	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD920	Approved
0.7018	Intermediate Similarity	NPD6832	Phase 2
0.7018	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD2532	Approved
0.7017	Intermediate Similarity	NPD2533	Approved
0.7017	Intermediate Similarity	NPD2534	Approved
0.701	Intermediate Similarity	NPD5953	Discontinued
0.6995	Remote Similarity	NPD7286	Phase 2
0.6989	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD3027	Phase 3
0.6965	Remote Similarity	NPD6213	Phase 3
0.6965	Remote Similarity	NPD6212	Phase 3
0.6965	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD1243	Approved
0.6927	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6355	Discontinued
0.6906	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD7033	Discontinued
0.6889	Remote Similarity	NPD8166	Discontinued
0.6889	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD5353	Approved
0.6853	Remote Similarity	NPD7549	Discontinued
0.6845	Remote Similarity	NPD6844	Discontinued
0.6842	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD1203	Approved
0.6839	Remote Similarity	NPD2313	Discontinued
0.6836	Remote Similarity	NPD7097	Phase 1
0.6833	Remote Similarity	NPD6674	Discontinued
0.6833	Remote Similarity	NPD1652	Phase 2
0.6831	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD7930	Approved
0.6821	Remote Similarity	NPD4908	Phase 1
0.6818	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD2346	Discontinued
0.6802	Remote Similarity	NPD7038	Approved
0.6802	Remote Similarity	NPD7039	Approved
0.6798	Remote Similarity	NPD2799	Discontinued
0.6787	Remote Similarity	NPD8059	Phase 3
0.6787	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD7799	Discontinued
0.6768	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD4363	Phase 3
0.6765	Remote Similarity	NPD4360	Phase 2
0.676	Remote Similarity	NPD5406	Approved
0.676	Remote Similarity	NPD6099	Approved
0.676	Remote Similarity	NPD6100	Approved
0.676	Remote Similarity	NPD5405	Approved
0.676	Remote Similarity	NPD5408	Approved
0.676	Remote Similarity	NPD5404	Approved
0.6743	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.674	Remote Similarity	NPD2800	Approved
0.6736	Remote Similarity	NPD7229	Phase 3
0.6733	Remote Similarity	NPD4287	Approved
0.6723	Remote Similarity	NPD5124	Phase 1
0.6723	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD2344	Approved
0.6715	Remote Similarity	NPD8285	Discontinued
0.6706	Remote Similarity	NPD1091	Approved

Structure

NPC72554 OpenBabel07101718242D 75 82 0 0 1 0 0 0 0 0999 V2000 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 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 -0.8660 4.5000 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 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 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 2 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 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 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 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 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 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 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 5.1962 -3.0000 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 1.7321 -3.0000 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 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 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 0 0 0 3 23 2 0 0 0 0 4 11 2 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 2 0 0 0 0 6 13 2 0 0 0 0 6 24 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 16 2 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 25 2 0 0 0 0 17 30 1 0 0 0 0 18 28 2 0 0 0 0 18 31 1 0 0 0 0 19 28 1 0 0 0 0 19 32 2 0 0 0 0 20 67 1 0 0 0 0 21 1 1 1 0 0 0 21 37 1 0 0 0 0 21 68 1 0 0 0 0 22 2 1 1 0 0 0 22 44 1 0 0 0 0 22 69 1 0 0 0 0 25 45 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 32 70 1 0 0 0 0 33 20 1 6 0 0 0 33 38 1 0 0 0 0 33 71 1 0 0 0 0 34 58 2 0 0 0 0 34 72 1 0 0 0 0 35 59 2 0 0 0 0 35 73 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 60 1 6 0 0 0 38 46 1 0 0 0 0 38 61 1 6 0 0 0 39 47 1 0 0 0 0 39 62 2 0 0 0 0 40 42 1 0 0 0 0 40 63 1 1 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 64 1 1 0 0 0 42 49 1 0 0 0 0 42 65 1 1 0 0 0 43 50 1 0 0 0 0 43 66 1 1 0 0 0 44 72 1 6 0 0 0 45 47 2 0 0 0 0 45 70 1 0 0 0 0 46 48 1 0 0 0 0 46 73 1 6 0 0 0 47 74 1 0 0 0 0 48 51 1 0 0 0 0 48 75 1 1 0 0 0 49 67 1 6 0 0 0 49 68 1 0 0 0 0 50 69 1 0 0 0 0 50 75 1 6 0 0 0 51 71 1 0 0 0 0 51 74 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21576262
ChEMBL	CHEMBL461396
ZINC

Physicochemical Properties

Molecular Weight:	1048.28
ALogP:	-6.8459
MLogP:	4.43
XLogP:	2.532
# Rotatable Bonds:	30
Polar Surface Area:	377.04
# H-Bond Aceptor:	17
# H-Bond Donor:	12
# Rings:	8
# Heavy Atoms:	75

Download Data

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