NPASS Natural Product

Natural Product: NPC225307

Natural Product ID:	NPC225307
Common Name:	Lapathoside D
IUPAC Name:	[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:	Lapathoside D
Molecular Formula:	C30H34O15
Standard InCHIKey:	BZSLWPMWZXMHEW-JSCCKXNGSA-N
Standard InCHI:	InChI=1S/C30H34O15/c31-13-20-24(37)26(39)27(40)29(42-20)45-30(15-32)28(43-23(36)12-6-17-3-9-19(34)10-4-17)25(38)21(44-30)14-41-22(35)11-5-16-1-7-18(33)8-2-16/h1-12,20-21,24-29,31-34,37-40H,13-15H2/b11-5+,12-6+/t20-,21-,24-,25-,26+,27-,28+,29-,30+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)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
NPO7193	Persicaria lapathifolia	Species	Polygonaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1
Others	8

Activity Type	# Activity
Cell Line	5
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	10.5	%	11678656
NPT2	Others	Unspecified		Activity	=	38.3	%	11678656
NPT2	Others	Unspecified		Activity	=	71.4	%	11678656
NPT2	Others	Unspecified		Activity	=	100	%	11678656
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	70	%	11678656
NPT80	Cell Line	Raji	Homo sapiens	Activity	>	80	%	11678656
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	22542106

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 NPC225307 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	181
0.1-0.2	849
0.2-0.3	2116
0.3-0.4	4924
0.4-0.5	7203
0.5-0.6	5315
0.6-0.7	7490
0.7-0.8	2428
0.8-0.85	216
0.85-0.9	125
0.9-0.95	29
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
0.9758	High Similarity	NPC478255
0.9603	High Similarity	NPC28637
0.9593	High Similarity	NPC156692
0.9593	High Similarity	NPC173150
0.9593	High Similarity	NPC45224
0.9593	High Similarity	NPC471882
0.9593	High Similarity	NPC471881
0.9593	High Similarity	NPC288416
0.9593	High Similarity	NPC35288
0.959	High Similarity	NPC83218
0.959	High Similarity	NPC126991
0.9512	High Similarity	NPC471157
0.9504	High Similarity	NPC52097
0.9444	High Similarity	NPC246869
0.9444	High Similarity	NPC225384
0.9444	High Similarity	NPC138777
0.9444	High Similarity	NPC46137
0.9444	High Similarity	NPC235294
0.9435	High Similarity	NPC106677
0.9421	High Similarity	NPC11724
0.9355	High Similarity	NPC61181
0.9355	High Similarity	NPC252114
0.9339	High Similarity	NPC476872
0.928	High Similarity	NPC103533
0.9237	High Similarity	NPC171134
0.9237	High Similarity	NPC321638
0.9237	High Similarity	NPC321184
0.9237	High Similarity	NPC328273
0.9154	High Similarity	NPC263829
0.9141	High Similarity	NPC219677
0.9141	High Similarity	NPC254819
0.9141	High Similarity	NPC281798
0.9134	High Similarity	NPC253595
0.9077	High Similarity	NPC886
0.9077	High Similarity	NPC34293
0.9077	High Similarity	NPC287597
0.9077	High Similarity	NPC471883
0.907	High Similarity	NPC473924
0.9032	High Similarity	NPC471067
0.9015	High Similarity	NPC260425
0.9008	High Similarity	NPC476870
0.9	High Similarity	NPC254398
0.8984	High Similarity	NPC229784
0.8984	High Similarity	NPC477293
0.8984	High Similarity	NPC477294
0.8963	High Similarity	NPC105005
0.8963	High Similarity	NPC40305
0.8963	High Similarity	NPC478250
0.896	High Similarity	NPC232454
0.896	High Similarity	NPC470907
0.896	High Similarity	NPC178449
0.8947	High Similarity	NPC472350
0.8947	High Similarity	NPC197316
0.8947	High Similarity	NPC205195
0.8947	High Similarity	NPC81515
0.8947	High Similarity	NPC476383
0.8947	High Similarity	NPC68092
0.8947	High Similarity	NPC89105
0.8947	High Similarity	NPC64141
0.8939	High Similarity	NPC471345
0.8939	High Similarity	NPC166180
0.8923	High Similarity	NPC473285
0.8906	High Similarity	NPC232880
0.8897	High Similarity	NPC296954
0.8897	High Similarity	NPC300894
0.8897	High Similarity	NPC141455
0.8897	High Similarity	NPC196063
0.8897	High Similarity	NPC110063
0.8872	High Similarity	NPC78363
0.8871	High Similarity	NPC160854
0.8871	High Similarity	NPC469703
0.8871	High Similarity	NPC469704
0.8871	High Similarity	NPC201402
0.8871	High Similarity	NPC229600
0.8832	High Similarity	NPC287615
0.8832	High Similarity	NPC216819
0.8832	High Similarity	NPC83743
0.8832	High Similarity	NPC262182
0.8828	High Similarity	NPC476873
0.8815	High Similarity	NPC47471
0.8815	High Similarity	NPC134405
0.8815	High Similarity	NPC476385
0.8815	High Similarity	NPC476377
0.88	High Similarity	NPC469686
0.8797	High Similarity	NPC470572
0.879	High Similarity	NPC469702
0.879	High Similarity	NPC282409
0.8788	High Similarity	NPC169398
0.8768	High Similarity	NPC229505
0.876	High Similarity	NPC313193
0.875	High Similarity	NPC265648
0.875	High Similarity	NPC222433
0.8741	High Similarity	NPC475530
0.8741	High Similarity	NPC473799
0.8731	High Similarity	NPC476376
0.872	High Similarity	NPC476448
0.872	High Similarity	NPC476445
0.872	High Similarity	NPC469548
0.8692	High Similarity	NPC295970
0.8686	High Similarity	NPC247032
0.8686	High Similarity	NPC96795
0.8686	High Similarity	NPC476397
0.8686	High Similarity	NPC175214
0.8686	High Similarity	NPC76406
0.8686	High Similarity	NPC476381
0.8686	High Similarity	NPC269141
0.8686	High Similarity	NPC476384
0.8686	High Similarity	NPC119537
0.8686	High Similarity	NPC476380
0.8686	High Similarity	NPC112
0.8686	High Similarity	NPC264632
0.8686	High Similarity	NPC298257
0.8686	High Similarity	NPC476378
0.8686	High Similarity	NPC205864
0.8686	High Similarity	NPC476375
0.8682	High Similarity	NPC469687
0.8676	High Similarity	NPC186406
0.8667	High Similarity	NPC49597
0.8667	High Similarity	NPC226005
0.8667	High Similarity	NPC220942
0.8667	High Similarity	NPC31745
0.8667	High Similarity	NPC220936
0.8657	High Similarity	NPC472132
0.8643	High Similarity	NPC201148
0.8643	High Similarity	NPC3460
0.8643	High Similarity	NPC199311
0.8643	High Similarity	NPC192763
0.8643	High Similarity	NPC28651
0.8643	High Similarity	NPC215095
0.8643	High Similarity	NPC300262
0.8643	High Similarity	NPC261122
0.8643	High Similarity	NPC210611
0.8643	High Similarity	NPC80732
0.8636	High Similarity	NPC471095
0.8636	High Similarity	NPC471066
0.8623	High Similarity	NPC64195
0.8623	High Similarity	NPC476867
0.8618	High Similarity	NPC175771
0.8613	High Similarity	NPC145319
0.8613	High Similarity	NPC157816
0.8613	High Similarity	NPC140502
0.8593	High Similarity	NPC65262
0.8593	High Similarity	NPC469364
0.8593	High Similarity	NPC101686
0.8582	High Similarity	NPC90896
0.8582	High Similarity	NPC283839
0.8571	High Similarity	NPC164172
0.8561	High Similarity	NPC476866
0.8561	High Similarity	NPC476864
0.8561	High Similarity	NPC476868
0.8561	High Similarity	NPC100998
0.8561	High Similarity	NPC476869
0.8561	High Similarity	NPC252292
0.8561	High Similarity	NPC34927
0.8561	High Similarity	NPC476382
0.8561	High Similarity	NPC34587
0.8551	High Similarity	NPC204644
0.8551	High Similarity	NPC293154
0.8551	High Similarity	NPC478239
0.854	High Similarity	NPC46644
0.8521	High Similarity	NPC470934
0.8521	High Similarity	NPC188393
0.8519	High Similarity	NPC157554
0.8511	High Similarity	NPC120728
0.8504	High Similarity	NPC55608
0.85	High Similarity	NPC476865
0.85	High Similarity	NPC320734
0.8489	Intermediate Similarity	NPC184464
0.8489	Intermediate Similarity	NPC292443
0.8489	Intermediate Similarity	NPC232228
0.8489	Intermediate Similarity	NPC63304
0.8489	Intermediate Similarity	NPC297342
0.8489	Intermediate Similarity	NPC202391
0.8489	Intermediate Similarity	NPC251062
0.8489	Intermediate Similarity	NPC296659
0.8485	Intermediate Similarity	NPC470122
0.8485	Intermediate Similarity	NPC469705
0.8485	Intermediate Similarity	NPC17968
0.8478	Intermediate Similarity	NPC148080
0.8478	Intermediate Similarity	NPC469623
0.8473	Intermediate Similarity	NPC146540
0.8468	Intermediate Similarity	NPC148055
0.8467	Intermediate Similarity	NPC202700
0.8462	Intermediate Similarity	NPC143480
0.8462	Intermediate Similarity	NPC125823
0.8462	Intermediate Similarity	NPC85192
0.8462	Intermediate Similarity	NPC7145
0.8456	Intermediate Similarity	NPC124149
0.8455	Intermediate Similarity	NPC157338
0.844	Intermediate Similarity	NPC232992
0.8433	Intermediate Similarity	NPC114116
0.8417	Intermediate Similarity	NPC152796
0.8417	Intermediate Similarity	NPC88754
0.8417	Intermediate Similarity	NPC116104
0.8417	Intermediate Similarity	NPC237872
0.8417	Intermediate Similarity	NPC263397
0.8417	Intermediate Similarity	NPC302286
0.8417	Intermediate Similarity	NPC475213
0.8409	Intermediate Similarity	NPC469549
0.8406	Intermediate Similarity	NPC476442

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC225307 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	179
0.1-0.2	711
0.2-0.3	1329
0.3-0.4	2814
0.4-0.5	2254
0.5-0.6	1385
0.6-0.7	442
0.7-0.8	46
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8947	High Similarity	NPD7266	Discontinued
0.7823	Intermediate Similarity	NPD1653	Approved
0.7803	Intermediate Similarity	NPD1091	Approved
0.7778	Intermediate Similarity	NPD6190	Approved
0.7638	Intermediate Similarity	NPD969	Suspended
0.7535	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD8455	Phase 2
0.7407	Intermediate Similarity	NPD7685	Pre-registration
0.7388	Intermediate Similarity	NPD5126	Approved
0.7388	Intermediate Similarity	NPD5125	Phase 3
0.7323	Intermediate Similarity	NPD1358	Approved
0.7315	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD3764	Approved
0.7301	Intermediate Similarity	NPD6559	Discontinued
0.7273	Intermediate Similarity	NPD4340	Discontinued
0.7267	Intermediate Similarity	NPD7228	Approved
0.7267	Intermediate Similarity	NPD3818	Discontinued
0.7248	Intermediate Similarity	NPD5058	Phase 3
0.7239	Intermediate Similarity	NPD9545	Approved
0.723	Intermediate Similarity	NPD4628	Phase 3
0.7172	Intermediate Similarity	NPD7097	Phase 1
0.7162	Intermediate Similarity	NPD1652	Phase 2
0.7161	Intermediate Similarity	NPD37	Approved
0.7152	Intermediate Similarity	NPD6234	Discontinued
0.7143	Intermediate Similarity	NPD4380	Phase 2
0.7134	Intermediate Similarity	NPD4966	Approved
0.7134	Intermediate Similarity	NPD4965	Approved
0.7134	Intermediate Similarity	NPD4967	Phase 2
0.7133	Intermediate Similarity	NPD6233	Phase 2
0.7117	Intermediate Similarity	NPD7054	Approved
0.7117	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD3027	Phase 3
0.7109	Intermediate Similarity	NPD3134	Approved
0.7089	Intermediate Similarity	NPD7075	Discontinued
0.7083	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1613	Approved
0.7073	Intermediate Similarity	NPD7472	Approved
0.7073	Intermediate Similarity	NPD7074	Phase 3
0.7059	Intermediate Similarity	NPD1357	Approved
0.705	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD5588	Approved
0.7006	Intermediate Similarity	NPD8312	Approved
0.7006	Intermediate Similarity	NPD8313	Approved
0.6988	Remote Similarity	NPD7251	Discontinued
0.6972	Remote Similarity	NPD2861	Phase 2
0.6966	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD5403	Approved
0.6946	Remote Similarity	NPD7808	Phase 3
0.6944	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6798	Discontinued
0.6928	Remote Similarity	NPD6797	Phase 2
0.6918	Remote Similarity	NPD6355	Discontinued
0.6918	Remote Similarity	NPD5124	Phase 1
0.6918	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD230	Phase 1
0.6917	Remote Similarity	NPD7843	Approved
0.6906	Remote Similarity	NPD422	Phase 1
0.6906	Remote Similarity	NPD3705	Approved
0.6899	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD7033	Discontinued
0.6886	Remote Similarity	NPD7240	Approved
0.6879	Remote Similarity	NPD3225	Approved
0.6861	Remote Similarity	NPD1548	Phase 1
0.6855	Remote Similarity	NPD2934	Approved
0.6855	Remote Similarity	NPD2933	Approved
0.6852	Remote Similarity	NPD7199	Phase 2
0.6849	Remote Similarity	NPD4060	Phase 1
0.6835	Remote Similarity	NPD6801	Discontinued
0.6824	Remote Similarity	NPD4536	Approved
0.6824	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD4538	Approved
0.6821	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD6674	Discontinued
0.6818	Remote Similarity	NPD5401	Approved
0.6806	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD4908	Phase 1
0.68	Remote Similarity	NPD2859	Approved
0.68	Remote Similarity	NPD2860	Approved
0.6791	Remote Similarity	NPD5535	Approved
0.6786	Remote Similarity	NPD1610	Phase 2
0.6783	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD4062	Phase 3
0.6779	Remote Similarity	NPD5960	Phase 3
0.6776	Remote Similarity	NPD8166	Discontinued
0.6765	Remote Similarity	NPD7157	Approved
0.6759	Remote Similarity	NPD7095	Approved
0.6759	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD6653	Approved
0.6755	Remote Similarity	NPD1549	Phase 2
0.6753	Remote Similarity	NPD6799	Approved
0.6752	Remote Similarity	NPD7458	Discontinued
0.675	Remote Similarity	NPD5402	Approved
0.6742	Remote Similarity	NPD2684	Approved
0.6736	Remote Similarity	NPD5736	Approved
0.6736	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD689	Discontinued
0.6719	Remote Similarity	NPD1242	Phase 1
0.6718	Remote Similarity	NPD968	Approved
0.6715	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD3094	Phase 2
0.6712	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.671	Remote Similarity	NPD3536	Discontinued
0.6689	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD1933	Approved
0.6689	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD5763	Approved
0.6689	Remote Similarity	NPD5762	Approved
0.6667	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3750	Approved
0.6667	Remote Similarity	NPD290	Approved
0.6667	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5536	Phase 2
0.6667	Remote Similarity	NPD7411	Suspended
0.6667	Remote Similarity	NPD1535	Discovery
0.6645	Remote Similarity	NPD2424	Discontinued
0.6643	Remote Similarity	NPD5846	Approved
0.6643	Remote Similarity	NPD6516	Phase 2
0.6643	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD3020	Approved
0.6627	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD1934	Approved
0.6623	Remote Similarity	NPD2935	Discontinued
0.6623	Remote Similarity	NPD1551	Phase 2
0.662	Remote Similarity	NPD1481	Phase 2
0.6619	Remote Similarity	NPD1894	Discontinued
0.6603	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD2797	Approved
0.6597	Remote Similarity	NPD1203	Approved
0.6596	Remote Similarity	NPD3847	Discontinued
0.6596	Remote Similarity	NPD3496	Discontinued
0.6594	Remote Similarity	NPD9493	Approved
0.6584	Remote Similarity	NPD7819	Suspended
0.6584	Remote Similarity	NPD2977	Approved
0.6584	Remote Similarity	NPD2978	Approved
0.6584	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD7440	Discontinued
0.6579	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD6832	Phase 2
0.6567	Remote Similarity	NPD3022	Approved
0.6567	Remote Similarity	NPD3021	Approved
0.6562	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD1510	Phase 2
0.6554	Remote Similarity	NPD6663	Approved
0.6552	Remote Similarity	NPD5647	Approved
0.6549	Remote Similarity	NPD3092	Approved
0.6548	Remote Similarity	NPD3751	Discontinued
0.6545	Remote Similarity	NPD8127	Discontinued
0.6543	Remote Similarity	NPD3817	Phase 2
0.6541	Remote Similarity	NPD3455	Phase 2
0.6528	Remote Similarity	NPD8651	Approved
0.6527	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD6166	Phase 2
0.6527	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4198	Discontinued
0.6515	Remote Similarity	NPD5048	Discontinued
0.6514	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.651	Remote Similarity	NPD4140	Approved
0.6509	Remote Similarity	NPD5844	Phase 1
0.6503	Remote Similarity	NPD3882	Suspended
0.6503	Remote Similarity	NPD7768	Phase 2
0.65	Remote Similarity	NPD6599	Discontinued
0.65	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD6647	Phase 2
0.6486	Remote Similarity	NPD3268	Approved
0.6483	Remote Similarity	NPD6362	Approved
0.6471	Remote Similarity	NPD6004	Phase 3
0.6471	Remote Similarity	NPD6005	Phase 3
0.6471	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6002	Phase 3
0.6458	Remote Similarity	NPD4659	Approved
0.6458	Remote Similarity	NPD2983	Phase 2
0.6458	Remote Similarity	NPD2982	Phase 2
0.6452	Remote Similarity	NPD3400	Discontinued
0.6452	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6448	Remote Similarity	NPD7680	Approved
0.6448	Remote Similarity	NPD7435	Discontinued
0.6447	Remote Similarity	NPD4108	Discontinued
0.6443	Remote Similarity	NPD6407	Approved
0.6443	Remote Similarity	NPD6405	Approved
0.6442	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD4357	Discontinued
0.6429	Remote Similarity	NPD5958	Discontinued
0.6424	Remote Similarity	NPD2492	Phase 1
0.6413	Remote Similarity	NPD8319	Approved
0.6413	Remote Similarity	NPD8320	Phase 1
0.6412	Remote Similarity	NPD940	Approved
0.6412	Remote Similarity	NPD846	Approved
0.6408	Remote Similarity	NPD4626	Approved
0.6407	Remote Similarity	NPD3787	Discontinued

Structure

CID225307 OpenBabel06191716022D 45 48 0 0 1 0 0 0 0 0999 V2000 3.0714 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -2.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4890 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -3.9236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0511 -4.1315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6180 -3.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 -2.4373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9855 -3.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -1.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 -0.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -3.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -4.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 1.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -5.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -3.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -2.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 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 -0.9781 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 2 0 0 0 0 2 8 2 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 2 0 0 0 0 4 10 2 0 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 31 1 0 0 0 0 14 41 1 0 0 0 0 15 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 13 1 6 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 14 1 1 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 35 2 0 0 0 0 22 41 1 0 0 0 0 23 36 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 1 0 0 0 25 28 1 0 0 0 0 25 38 1 6 0 0 0 26 27 1 0 0 0 0 26 39 1 6 0 0 0 27 29 1 0 0 0 0 27 40 1 1 0 0 0 28 30 1 1 0 0 0 28 43 1 0 0 0 0 29 42 1 0 0 0 0 29 45 1 1 0 0 0 30 15 1 6 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10077800
ChEMBL	CHEMBL508200
ZINC

Physicochemical Properties

Molecular Weight:	634.19
ALogP:	-3.7705
MLogP:	3.11
XLogP:	0.848
# Rotatable Bonds:	21
Polar Surface Area:	242.13
# H-Bond Aceptor:	13
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	45

Download Data

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