NPASS Natural Product

Natural Product: NPC189312

Natural Product ID:	NPC189312
Common Name:	Nobotanin A
IUPAC Name:
Synonyms:
Molecular Formula:	C68H46O44
Standard InCHIKey:	PUMDEXQHHUHVHP-OAXFBVGPSA-N
Standard InCHI:	InChI=1S/C68H46O44/c69-9-26-53-54-27(11-103-60(94)12-1-18(70)37(78)19(71)2-12)105-62(96)16-7-24(76)41(82)45(86)31(16)34-36(67(101)109-54)57(52(93)50(91)48(34)89)107-55-28(10-102-56-35(66(100)104-26)33(47(88)49(90)51(56)92)32-17(63(97)108-53)8-25(77)42(83)46(32)87)106-68(112-61(95)13-3-20(72)38(79)21(73)4-13)59-58(55)110-64(98)14-5-22(74)39(80)43(84)29(14)30-15(65(99)111-59)6-23(75)40(81)44(30)85/h1-9,26-28,53-55,58-59,68,70-93H,10-11H2/t26-,27-,28+,53+,54+,55+,58-,59+,68-/m0/s1
Canonical SMILES:	O=C[C@@H]1OC(=O)c2c3OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@H]5[C@H]([C@@H]4Oc4c6C(=O)O[C@@H]([C@@H]1OC(=O)c1c(c2c(c(c3O)O)O)c(O)c(c(c1)O)O)[C@H](COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c(c6c(c(c4O)O)O)c(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O5)cc(O)c(c1O)O)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
NPO3905	Medinilla magnifica	Species	Melastomataceae	Eukaryota				TCMID*
NPO8420	Bredia tuberculata	Species	Melastomataceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Others	10

Activity Type	# Activity
Others	10

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	106	%	2413172
NPT2	Others	Unspecified	Activity	=	3	%	2413172
NPT2	Others	Unspecified	Activity	=	5	%	2413172
NPT2	Others	Unspecified	Activity	=	4	%	2413172
NPT2	Others	Unspecified	Activity	=	24	%	2413172
NPT2	Others	Unspecified	Activity	=	66	%	2413172
NPT2	Others	Unspecified	Activity	=	73	%	2413172
NPT2	Others	Unspecified	Activity	=	22	%	2413172
NPT2	Others	Unspecified	Activity	=	14	%	2413172
NPT2	Others	Unspecified	Activity	=	20	%	2413172

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 NPC189312 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	397
0.1-0.2	1522
0.2-0.3	3113
0.3-0.4	6595
0.4-0.5	5959
0.5-0.6	3372
0.6-0.7	4635
0.7-0.8	4112
0.8-0.85	880
0.85-0.9	259
0.9-0.95	35
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9663	High Similarity	NPC471091
0.9663	High Similarity	NPC97924
0.9663	High Similarity	NPC40078
0.9605	High Similarity	NPC469649
0.9605	High Similarity	NPC260521
0.9558	High Similarity	NPC3474
0.9551	High Similarity	NPC240200
0.9551	High Similarity	NPC158214
0.9551	High Similarity	NPC223534
0.9551	High Similarity	NPC290289
0.9497	High Similarity	NPC31208
0.9497	High Similarity	NPC472720
0.9497	High Similarity	NPC187632
0.9497	High Similarity	NPC160543
0.9497	High Similarity	NPC472724
0.9497	High Similarity	NPC93065
0.9497	High Similarity	NPC469652
0.9497	High Similarity	NPC472721
0.9494	High Similarity	NPC269625
0.9438	High Similarity	NPC469650
0.9438	High Similarity	NPC111490
0.9438	High Similarity	NPC261623
0.9348	High Similarity	NPC174140
0.9282	High Similarity	NPC201814
0.9278	High Similarity	NPC65489
0.927	High Similarity	NPC8940
0.9227	High Similarity	NPC477083
0.9227	High Similarity	NPC477081
0.9167	High Similarity	NPC231254
0.913	High Similarity	NPC477082
0.9106	High Similarity	NPC80956
0.9106	High Similarity	NPC472725
0.9106	High Similarity	NPC472726
0.9066	High Similarity	NPC475179
0.9022	High Similarity	NPC264302
0.9016	High Similarity	NPC173872
0.9016	High Similarity	NPC269046
0.9016	High Similarity	NPC7839
0.9016	High Similarity	NPC119094
0.9016	High Similarity	NPC142291
0.9011	High Similarity	NPC474093
0.9011	High Similarity	NPC104910
0.9006	High Similarity	NPC97119
0.9006	High Similarity	NPC135831
0.9006	High Similarity	NPC297503
0.8994	High Similarity	NPC472723
0.8989	High Similarity	NPC470450
0.8983	High Similarity	NPC47521
0.8962	High Similarity	NPC237202
0.8956	High Similarity	NPC470416
0.8907	High Similarity	NPC112380
0.8901	High Similarity	NPC36138
0.8901	High Similarity	NPC470718
0.8889	High Similarity	NPC297574
0.887	High Similarity	NPC43918
0.887	High Similarity	NPC261411
0.887	High Similarity	NPC190204
0.8859	High Similarity	NPC72554
0.8859	High Similarity	NPC179947
0.8859	High Similarity	NPC97817
0.8859	High Similarity	NPC30011
0.8852	High Similarity	NPC25946
0.8852	High Similarity	NPC470455
0.8852	High Similarity	NPC470720
0.8852	High Similarity	NPC460984
0.8852	High Similarity	NPC21359
0.8852	High Similarity	NPC470451
0.8852	High Similarity	NPC470713
0.8852	High Similarity	NPC470717
0.884	High Similarity	NPC476620
0.884	High Similarity	NPC476622
0.884	High Similarity	NPC37668
0.884	High Similarity	NPC113836
0.884	High Similarity	NPC476618
0.884	High Similarity	NPC476623
0.884	High Similarity	NPC476619
0.884	High Similarity	NPC253521
0.884	High Similarity	NPC258044
0.884	High Similarity	NPC267680
0.884	High Similarity	NPC217387
0.884	High Similarity	NPC196127
0.884	High Similarity	NPC293626
0.884	High Similarity	NPC476621
0.8824	High Similarity	NPC476358
0.882	High Similarity	NPC149300
0.8811	High Similarity	NPC473618
0.8804	High Similarity	NPC473554
0.8804	High Similarity	NPC295625
0.8804	High Similarity	NPC470719
0.8798	High Similarity	NPC241781
0.8798	High Similarity	NPC123259
0.8798	High Similarity	NPC129533
0.8798	High Similarity	NPC470449
0.8798	High Similarity	NPC470446
0.8798	High Similarity	NPC162394
0.8798	High Similarity	NPC470445
0.8798	High Similarity	NPC470447
0.8798	High Similarity	NPC156785
0.8791	High Similarity	NPC471030
0.8785	High Similarity	NPC61904
0.8785	High Similarity	NPC472991
0.8785	High Similarity	NPC472992
0.8785	High Similarity	NPC144097
0.8785	High Similarity	NPC268533
0.8764	High Similarity	NPC31034
0.8764	High Similarity	NPC470271
0.8764	High Similarity	NPC311389
0.875	High Similarity	NPC249560
0.875	High Similarity	NPC223860
0.875	High Similarity	NPC275977
0.875	High Similarity	NPC49690
0.8743	High Similarity	NPC170203
0.8743	High Similarity	NPC125352
0.8736	High Similarity	NPC35167
0.8736	High Similarity	NPC477895
0.8736	High Similarity	NPC217520
0.8736	High Similarity	NPC472387
0.8736	High Similarity	NPC139571
0.8729	High Similarity	NPC115760
0.8729	High Similarity	NPC81042
0.8729	High Similarity	NPC135277
0.8729	High Similarity	NPC214621
0.8729	High Similarity	NPC34267
0.8729	High Similarity	NPC210094
0.8729	High Similarity	NPC237435
0.8729	High Similarity	NPC101191
0.8729	High Similarity	NPC43211
0.8729	High Similarity	NPC223426
0.8729	High Similarity	NPC49344
0.8722	High Similarity	NPC476370
0.8715	High Similarity	NPC198125
0.8715	High Similarity	NPC95421
0.871	High Similarity	NPC205721
0.871	High Similarity	NPC41845
0.8708	High Similarity	NPC175793
0.8703	High Similarity	NPC33083
0.8696	High Similarity	NPC476203
0.8689	High Similarity	NPC473571
0.8689	High Similarity	NPC470444
0.8689	High Similarity	NPC110941
0.8689	High Similarity	NPC241423
0.8689	High Similarity	NPC126784
0.8689	High Similarity	NPC470443
0.8689	High Similarity	NPC473682
0.8681	High Similarity	NPC79736
0.8681	High Similarity	NPC198324
0.8681	High Similarity	NPC473862
0.8681	High Similarity	NPC472380
0.8681	High Similarity	NPC67629
0.8681	High Similarity	NPC472385
0.8681	High Similarity	NPC8573
0.8681	High Similarity	NPC472382
0.8681	High Similarity	NPC472384
0.8674	High Similarity	NPC88560
0.8674	High Similarity	NPC175230
0.8674	High Similarity	NPC172033
0.8674	High Similarity	NPC473550
0.8674	High Similarity	NPC476374
0.8667	High Similarity	NPC476365
0.8667	High Similarity	NPC149011
0.8667	High Similarity	NPC204937
0.8667	High Similarity	NPC470272
0.8659	High Similarity	NPC473818
0.8656	High Similarity	NPC64755
0.8656	High Similarity	NPC105591
0.8649	High Similarity	NPC148710
0.8649	High Similarity	NPC472722
0.8641	High Similarity	NPC469371
0.8634	High Similarity	NPC267549
0.8634	High Similarity	NPC265380
0.8634	High Similarity	NPC173837
0.8626	High Similarity	NPC264735
0.8626	High Similarity	NPC253685
0.8626	High Similarity	NPC477848
0.8619	High Similarity	NPC47140
0.8619	High Similarity	NPC5786
0.8619	High Similarity	NPC67134
0.8619	High Similarity	NPC102851
0.8619	High Similarity	NPC100251
0.8611	High Similarity	NPC138927
0.8602	High Similarity	NPC226725
0.8602	High Similarity	NPC475352
0.8602	High Similarity	NPC473686
0.8602	High Similarity	NPC221140
0.8602	High Similarity	NPC475220
0.8602	High Similarity	NPC229817
0.8595	High Similarity	NPC473631
0.8595	High Similarity	NPC107987
0.8595	High Similarity	NPC475662
0.8595	High Similarity	NPC293227
0.8595	High Similarity	NPC199172
0.8595	High Similarity	NPC473717
0.8595	High Similarity	NPC132111
0.8595	High Similarity	NPC35924
0.8595	High Similarity	NPC473072
0.8587	High Similarity	NPC185275
0.8579	High Similarity	NPC154741
0.8579	High Similarity	NPC211532
0.8579	High Similarity	NPC296018
0.8579	High Similarity	NPC233994

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC189312 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	404
0.1-0.2	988
0.2-0.3	2143
0.3-0.4	2667
0.4-0.5	1778
0.5-0.6	800
0.6-0.7	261
0.7-0.8	98
0.8-0.85	19
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8729	High Similarity	NPD4338	Clinical (unspecified phase)
0.8525	High Similarity	NPD7808	Phase 3
0.8516	High Similarity	NPD7993	Clinical (unspecified phase)
0.847	Intermediate Similarity	NPD7251	Discontinued
0.8449	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD6797	Phase 2
0.8362	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8361	Intermediate Similarity	NPD7074	Phase 3
0.8361	Intermediate Similarity	NPD7472	Approved
0.836	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8306	Intermediate Similarity	NPD7054	Approved
0.828	Intermediate Similarity	NPD8312	Approved
0.828	Intermediate Similarity	NPD8313	Approved
0.8251	Intermediate Similarity	NPD3818	Discontinued
0.8242	Intermediate Similarity	NPD6166	Phase 2
0.8242	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8108	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8108	Intermediate Similarity	NPD5844	Phase 1
0.8045	Intermediate Similarity	NPD1465	Phase 2
0.8011	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.801	Intermediate Similarity	NPD8151	Discontinued
0.7935	Intermediate Similarity	NPD6232	Discontinued
0.7912	Intermediate Similarity	NPD7075	Discontinued
0.7903	Intermediate Similarity	NPD7473	Discontinued
0.7901	Intermediate Similarity	NPD3817	Phase 2
0.7889	Intermediate Similarity	NPD1934	Approved
0.7884	Intermediate Similarity	NPD6559	Discontinued
0.788	Intermediate Similarity	NPD6959	Discontinued
0.7861	Intermediate Similarity	NPD7228	Approved
0.7861	Intermediate Similarity	NPD3751	Discontinued
0.7857	Intermediate Similarity	NPD3882	Suspended
0.785	Intermediate Similarity	NPD7435	Discontinued
0.7845	Intermediate Similarity	NPD2801	Approved
0.7838	Intermediate Similarity	NPD3787	Discontinued
0.7812	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7802	Intermediate Similarity	NPD5402	Approved
0.7796	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7747	Intermediate Similarity	NPD7819	Suspended
0.7747	Intermediate Similarity	NPD8455	Phase 2
0.7747	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7747	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7723	Intermediate Similarity	NPD7871	Phase 2
0.7723	Intermediate Similarity	NPD7870	Phase 2
0.7707	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD7874	Approved
0.7676	Intermediate Similarity	NPD6234	Discontinued
0.767	Intermediate Similarity	NPD7783	Phase 2
0.767	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7663	Intermediate Similarity	NPD7768	Phase 2
0.7634	Intermediate Similarity	NPD5494	Approved
0.7622	Intermediate Similarity	NPD3749	Approved
0.7612	Intermediate Similarity	NPD6776	Approved
0.7612	Intermediate Similarity	NPD6777	Approved
0.7612	Intermediate Similarity	NPD6781	Approved
0.7612	Intermediate Similarity	NPD6779	Approved
0.7612	Intermediate Similarity	NPD6780	Approved
0.7612	Intermediate Similarity	NPD6782	Approved
0.7612	Intermediate Similarity	NPD6778	Approved
0.7594	Intermediate Similarity	NPD7199	Phase 2
0.7586	Intermediate Similarity	NPD7698	Approved
0.7586	Intermediate Similarity	NPD7697	Approved
0.7586	Intermediate Similarity	NPD7696	Phase 3
0.7569	Intermediate Similarity	NPD1653	Approved
0.7556	Intermediate Similarity	NPD1512	Approved
0.7524	Intermediate Similarity	NPD7701	Phase 2
0.7514	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD7240	Approved
0.7513	Intermediate Similarity	NPD7685	Pre-registration
0.7512	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD37	Approved
0.7486	Intermediate Similarity	NPD4380	Phase 2
0.7473	Intermediate Similarity	NPD4965	Approved
0.7473	Intermediate Similarity	NPD4967	Phase 2
0.7473	Intermediate Similarity	NPD4966	Approved
0.7446	Intermediate Similarity	NPD7411	Suspended
0.7444	Intermediate Similarity	NPD1511	Approved
0.7444	Intermediate Similarity	NPD6799	Approved
0.7426	Intermediate Similarity	NPD7699	Phase 2
0.7426	Intermediate Similarity	NPD7700	Phase 2
0.7418	Intermediate Similarity	NPD5403	Approved
0.7418	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD7801	Approved
0.7407	Intermediate Similarity	NPD1247	Approved
0.7394	Intermediate Similarity	NPD919	Approved
0.7391	Intermediate Similarity	NPD6599	Discontinued
0.7379	Intermediate Similarity	NPD8320	Phase 1
0.7379	Intermediate Similarity	NPD8319	Approved
0.7363	Intermediate Similarity	NPD6535	Approved
0.7363	Intermediate Similarity	NPD6534	Approved
0.7333	Intermediate Similarity	NPD6190	Approved
0.7323	Intermediate Similarity	NPD8150	Discontinued
0.7323	Intermediate Similarity	NPD8434	Phase 2
0.7308	Intermediate Similarity	NPD5401	Approved
0.7282	Intermediate Similarity	NPD6823	Phase 2
0.7263	Intermediate Similarity	NPD1549	Phase 2
0.724	Intermediate Similarity	NPD3926	Phase 2
0.7213	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD3750	Approved
0.7167	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD7680	Approved
0.7158	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7390	Discontinued
0.7136	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD2533	Approved
0.712	Intermediate Similarity	NPD2532	Approved
0.712	Intermediate Similarity	NPD2534	Approved
0.7059	Intermediate Similarity	NPD7458	Discontinued
0.7056	Intermediate Similarity	NPD1551	Phase 2
0.7022	Intermediate Similarity	NPD230	Phase 1
0.7017	Intermediate Similarity	NPD7266	Discontinued
0.7	Intermediate Similarity	NPD1510	Phase 2
0.6976	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6976	Remote Similarity	NPD6213	Phase 3
0.6976	Remote Similarity	NPD6212	Phase 3
0.6968	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD3226	Approved
0.6961	Remote Similarity	NPD2796	Approved
0.6961	Remote Similarity	NPD2935	Discontinued
0.6955	Remote Similarity	NPD7907	Approved
0.6938	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD1933	Approved
0.6906	Remote Similarity	NPD3748	Approved
0.6906	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD4628	Phase 3
0.6881	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD8127	Discontinued
0.6872	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD1613	Approved
0.6872	Remote Similarity	NPD943	Approved
0.6868	Remote Similarity	NPD5406	Approved
0.6868	Remote Similarity	NPD5404	Approved
0.6868	Remote Similarity	NPD5408	Approved
0.6868	Remote Similarity	NPD5405	Approved
0.6862	Remote Similarity	NPD920	Approved
0.6848	Remote Similarity	NPD6674	Discontinued
0.6848	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD7229	Phase 3
0.6833	Remote Similarity	NPD447	Suspended
0.6829	Remote Similarity	NPD4287	Approved
0.6822	Remote Similarity	NPD7584	Approved
0.6816	Remote Similarity	NPD6233	Phase 2
0.6811	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.68	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.68	Remote Similarity	NPD8059	Phase 3
0.6782	Remote Similarity	NPD7549	Discontinued
0.678	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD1240	Approved
0.676	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.676	Remote Similarity	NPD6798	Discontinued
0.6758	Remote Similarity	NPD7930	Approved
0.6751	Remote Similarity	NPD5711	Approved
0.6751	Remote Similarity	NPD5710	Approved
0.6742	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD2346	Discontinued
0.6738	Remote Similarity	NPD643	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7003	Approved
0.672	Remote Similarity	NPD8166	Discontinued
0.672	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD5006	Approved
0.6714	Remote Similarity	NPD5005	Approved
0.6713	Remote Similarity	NPD7585	Approved
0.6712	Remote Similarity	NPD4111	Phase 1
0.6712	Remote Similarity	NPD4665	Approved
0.6703	Remote Similarity	NPD1607	Approved
0.6701	Remote Similarity	NPD5353	Approved
0.67	Remote Similarity	NPD7177	Discontinued
0.6683	Remote Similarity	NPD5953	Discontinued
0.6683	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7583	Approved
0.6667	Remote Similarity	NPD7286	Phase 2
0.6648	Remote Similarity	NPD6355	Discontinued
0.6638	Remote Similarity	NPD8067	Phase 3
0.6633	Remote Similarity	NPD5242	Approved
0.663	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6622	Remote Similarity	NPD8404	Phase 2
0.6611	Remote Similarity	NPD3027	Phase 3
0.6604	Remote Similarity	NPD4420	Approved
0.6599	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6595	Remote Similarity	NPD6100	Approved
0.6595	Remote Similarity	NPD6099	Approved
0.6593	Remote Similarity	NPD4060	Phase 1
0.6592	Remote Similarity	NPD9494	Approved
0.6578	Remote Similarity	NPD1243	Approved
0.6578	Remote Similarity	NPD2800	Approved
0.6576	Remote Similarity	NPD7097	Phase 1
0.6575	Remote Similarity	NPD3764	Approved
0.6573	Remote Similarity	NPD8285	Discontinued
0.6559	Remote Similarity	NPD2344	Approved

Structure

CID189312 OpenBabel06191715572D 112124 0 0 1 0 0 0 0 0999 V2000 8.4674 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7694 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -2.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 2.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 5.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 -1.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 3.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 4.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5242 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 -0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -3.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 4.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 6.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 -0.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9578 2.0727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6086 0.3483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0668 3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7036 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -2.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 4.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 3.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 5.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 -3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 3.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 3.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 3.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 3.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 0.6847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2673 1.3745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6112 1.0495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9564 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 1.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6033 1.0541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5333 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 3.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 -0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 2.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 0.3529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9438 0.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -1.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -1.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 -4.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 -1.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 5.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 2.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 6.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -3.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7604 -2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -3.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 5.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 4.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 6.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -4.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 4.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 4.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 4.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -3.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 4.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -3.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 3.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 2.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3539 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -1.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 4.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 -0.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 1.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 0.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -0.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 2.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -0.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 3.0434 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 0.8670 1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 1.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -0.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 19 2 0 0 0 0 3 13 2 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 21 2 0 0 0 0 5 14 2 0 0 0 0 5 22 1 0 0 0 0 6 15 2 0 0 0 0 6 23 1 0 0 0 0 7 16 2 0 0 0 0 7 24 1 0 0 0 0 8 17 2 0 0 0 0 8 25 1 0 0 0 0 9 69 2 0 0 0 0 10102 1 0 0 0 0 11103 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 14 29 1 0 0 0 0 14 64 1 0 0 0 0 15 30 1 0 0 0 0 15 65 1 0 0 0 0 16 31 1 0 0 0 0 16 62 1 0 0 0 0 17 32 1 0 0 0 0 17 63 1 0 0 0 0 18 37 2 0 0 0 0 18 70 1 0 0 0 0 19 37 1 0 0 0 0 19 71 1 0 0 0 0 20 38 2 0 0 0 0 20 72 1 0 0 0 0 21 38 1 0 0 0 0 21 73 1 0 0 0 0 22 39 2 0 0 0 0 22 74 1 0 0 0 0 23 40 2 0 0 0 0 23 75 1 0 0 0 0 24 41 2 0 0 0 0 24 76 1 0 0 0 0 25 42 2 0 0 0 0 25 77 1 0 0 0 0 26 9 1 6 0 0 0 26 53 1 0 0 0 0 26104 1 0 0 0 0 27 11 1 1 0 0 0 27 54 1 0 0 0 0 27105 1 0 0 0 0 28 10 1 1 0 0 0 28 55 1 0 0 0 0 28106 1 0 0 0 0 29 30 1 0 0 0 0 29 43 2 0 0 0 0 30 44 2 0 0 0 0 31 34 1 0 0 0 0 31 45 2 0 0 0 0 32 33 1 0 0 0 0 32 46 2 0 0 0 0 33 35 2 0 0 0 0 33 47 1 0 0 0 0 34 36 2 0 0 0 0 34 48 1 0 0 0 0 35 56 1 0 0 0 0 35 66 1 0 0 0 0 36 57 1 0 0 0 0 36 67 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 39 43 1 0 0 0 0 39 80 1 0 0 0 0 40 44 1 0 0 0 0 40 81 1 0 0 0 0 41 45 1 0 0 0 0 41 82 1 0 0 0 0 42 46 1 0 0 0 0 42 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 47 49 2 0 0 0 0 47 88 1 0 0 0 0 48 50 2 0 0 0 0 48 89 1 0 0 0 0 49 51 1 0 0 0 0 49 90 1 0 0 0 0 50 52 1 0 0 0 0 50 91 1 0 0 0 0 51 56 2 0 0 0 0 51 92 1 0 0 0 0 52 57 2 0 0 0 0 52 93 1 0 0 0 0 53 54 1 0 0 0 0 53108 1 6 0 0 0 54109 1 6 0 0 0 55 58 1 0 0 0 0 55107 1 6 0 0 0 56102 1 0 0 0 0 57107 1 0 0 0 0 58 59 1 0 0 0 0 58110 1 1 0 0 0 59 68 1 0 0 0 0 59111 1 6 0 0 0 60 94 2 0 0 0 0 60103 1 0 0 0 0 61 95 2 0 0 0 0 61112 1 0 0 0 0 62 96 2 0 0 0 0 62105 1 0 0 0 0 63 97 2 0 0 0 0 63108 1 0 0 0 0 64 98 2 0 0 0 0 64110 1 0 0 0 0 65 99 2 0 0 0 0 65111 1 0 0 0 0 66100 2 0 0 0 0 66104 1 0 0 0 0 67101 2 0 0 0 0 67109 1 0 0 0 0 68106 1 0 0 0 0 68112 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575176
ChEMBL	CHEMBL499656
ZINC

Physicochemical Properties

Molecular Weight:	1566.14
ALogP:	-12.7852
MLogP:	4.1
XLogP:	-1.994
# Rotatable Bonds:	32
Polar Surface Area:	740.68
# H-Bond Aceptor:	18
# H-Bond Donor:	24
# Rings:	13
# Heavy Atoms:	112

Download Data

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