NPASS Natural Product

Natural Product: NPC181924

Natural Product ID:	NPC181924
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H32O10
Standard InCHIKey:	YUNIKDZHTDZEHX-DBRWXJJLSA-N
Standard InCHI:	InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1
Canonical SMILES:	OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1
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
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	Flower buds			PMID[23558238]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	10

Activity Type	# Activity
Cell Line	9
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	50000	nM	23558238
NPT466	Cell Line	U-937	Homo sapiens	IC50	>	50000	nM	23558238
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	50000	nM	23558238
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	<	100	nM	23558238
NPT2	Others	Unspecified		IC50	>	50000	nM	23558238
NPT81	Cell Line	A549	Homo sapiens	IC50	>	50000	nM	23558238
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	37530	nM	23558238
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	50000	nM	23558238
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50000	nM	23558238
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	42370	nM	23558238

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 NPC181924 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	238
0.1-0.2	871
0.2-0.3	1824
0.3-0.4	3357
0.4-0.5	5923
0.5-0.6	8271
0.6-0.7	8748
0.7-0.8	1392
0.8-0.85	214
0.85-0.9	36
0.9-0.95	7
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC49297
0.9795	High Similarity	NPC146310
0.9733	High Similarity	NPC43304
0.9733	High Similarity	NPC275477
0.9733	High Similarity	NPC477188
0.9733	High Similarity	NPC477190
0.9542	High Similarity	NPC61891
0.953	High Similarity	NPC154675
0.9412	High Similarity	NPC66193
0.9412	High Similarity	NPC322420
0.9295	High Similarity	NPC40138
0.9205	High Similarity	NPC251139
0.9167	High Similarity	NPC324769
0.9167	High Similarity	NPC325732
0.9103	High Similarity	NPC471134
0.8896	High Similarity	NPC475638
0.8896	High Similarity	NPC475548
0.8896	High Similarity	NPC290683
0.8867	High Similarity	NPC477737
0.8774	High Similarity	NPC11410
0.8766	High Similarity	NPC471135
0.8758	High Similarity	NPC471103
0.8735	High Similarity	NPC254588
0.8726	High Similarity	NPC326328
0.8726	High Similarity	NPC471138
0.8726	High Similarity	NPC309991
0.8726	High Similarity	NPC323356
0.8645	High Similarity	NPC133430
0.8645	High Similarity	NPC469477
0.8636	High Similarity	NPC62792
0.8636	High Similarity	NPC51602
0.8609	High Similarity	NPC471139
0.8599	High Similarity	NPC318447
0.8599	High Similarity	NPC322048
0.8581	High Similarity	NPC283875
0.8581	High Similarity	NPC22571
0.8581	High Similarity	NPC469647
0.8581	High Similarity	NPC469648
0.8581	High Similarity	NPC138641
0.8553	High Similarity	NPC127857
0.8544	High Similarity	NPC469399
0.8535	High Similarity	NPC323001
0.8535	High Similarity	NPC326235
0.8535	High Similarity	NPC106895
0.8521	High Similarity	NPC186746
0.8516	High Similarity	NPC478123
0.8516	High Similarity	NPC298072
0.8506	High Similarity	NPC250046
0.8506	High Similarity	NPC81698
0.8506	High Similarity	NPC60509
0.85	High Similarity	NPC478124
0.8481	Intermediate Similarity	NPC469417
0.8481	Intermediate Similarity	NPC477735
0.8471	Intermediate Similarity	NPC473670
0.8471	Intermediate Similarity	NPC282239
0.8471	Intermediate Similarity	NPC21410
0.8471	Intermediate Similarity	NPC472549
0.8462	Intermediate Similarity	NPC233581
0.8462	Intermediate Similarity	NPC145649
0.8457	Intermediate Similarity	NPC477491
0.8452	Intermediate Similarity	NPC476173
0.8452	Intermediate Similarity	NPC7095
0.8452	Intermediate Similarity	NPC161239
0.8452	Intermediate Similarity	NPC198455
0.8452	Intermediate Similarity	NPC165260
0.8447	Intermediate Similarity	NPC478073
0.8442	Intermediate Similarity	NPC132652
0.8431	Intermediate Similarity	NPC277053
0.8431	Intermediate Similarity	NPC471107
0.8431	Intermediate Similarity	NPC471100
0.8431	Intermediate Similarity	NPC301946
0.8428	Intermediate Similarity	NPC477736
0.8411	Intermediate Similarity	NPC325078
0.8411	Intermediate Similarity	NPC77493
0.8408	Intermediate Similarity	NPC11588
0.8408	Intermediate Similarity	NPC134685
0.8408	Intermediate Similarity	NPC229545
0.8408	Intermediate Similarity	NPC248265
0.8408	Intermediate Similarity	NPC219419
0.8397	Intermediate Similarity	NPC472398
0.8395	Intermediate Similarity	NPC471493
0.8385	Intermediate Similarity	NPC55744
0.8366	Intermediate Similarity	NPC471912
0.8366	Intermediate Similarity	NPC80895
0.8365	Intermediate Similarity	NPC472393
0.8354	Intermediate Similarity	NPC228204
0.8354	Intermediate Similarity	NPC155329
0.8354	Intermediate Similarity	NPC26033
0.8354	Intermediate Similarity	NPC132599
0.8354	Intermediate Similarity	NPC473632
0.8354	Intermediate Similarity	NPC5115
0.8354	Intermediate Similarity	NPC469730
0.8354	Intermediate Similarity	NPC259144
0.8354	Intermediate Similarity	NPC114357
0.8354	Intermediate Similarity	NPC102465
0.8344	Intermediate Similarity	NPC477905
0.8344	Intermediate Similarity	NPC472548
0.8333	Intermediate Similarity	NPC112216
0.8333	Intermediate Similarity	NPC91730
0.8333	Intermediate Similarity	NPC478125
0.8313	Intermediate Similarity	NPC319404
0.8313	Intermediate Similarity	NPC471102
0.8303	Intermediate Similarity	NPC477488
0.8302	Intermediate Similarity	NPC217091
0.8301	Intermediate Similarity	NPC477894
0.8291	Intermediate Similarity	NPC257213
0.8291	Intermediate Similarity	NPC237549
0.8291	Intermediate Similarity	NPC472030
0.8291	Intermediate Similarity	NPC249471
0.8291	Intermediate Similarity	NPC473414
0.8291	Intermediate Similarity	NPC1173
0.8291	Intermediate Similarity	NPC242262
0.8291	Intermediate Similarity	NPC265395
0.8291	Intermediate Similarity	NPC256142
0.8291	Intermediate Similarity	NPC472022
0.8291	Intermediate Similarity	NPC304876
0.8291	Intermediate Similarity	NPC158333
0.8291	Intermediate Similarity	NPC472005
0.8289	Intermediate Similarity	NPC41481
0.8289	Intermediate Similarity	NPC27377
0.8289	Intermediate Similarity	NPC87448
0.8289	Intermediate Similarity	NPC118080
0.8289	Intermediate Similarity	NPC291599
0.8289	Intermediate Similarity	NPC472576
0.8289	Intermediate Similarity	NPC97947
0.828	Intermediate Similarity	NPC101043
0.828	Intermediate Similarity	NPC306799
0.828	Intermediate Similarity	NPC197037
0.828	Intermediate Similarity	NPC470153
0.828	Intermediate Similarity	NPC469415
0.8258	Intermediate Similarity	NPC469513
0.8258	Intermediate Similarity	NPC240115
0.8258	Intermediate Similarity	NPC312393
0.8239	Intermediate Similarity	NPC34066
0.8239	Intermediate Similarity	NPC114410
0.8239	Intermediate Similarity	NPC469456
0.8239	Intermediate Similarity	NPC473611
0.8239	Intermediate Similarity	NPC469422
0.8239	Intermediate Similarity	NPC112523
0.8235	Intermediate Similarity	NPC140021
0.8235	Intermediate Similarity	NPC182869
0.8235	Intermediate Similarity	NPC183540
0.8231	Intermediate Similarity	NPC471137
0.8231	Intermediate Similarity	NPC471136
0.8231	Intermediate Similarity	NPC475154
0.8231	Intermediate Similarity	NPC473548
0.8231	Intermediate Similarity	NPC223356
0.8231	Intermediate Similarity	NPC100017
0.8231	Intermediate Similarity	NPC182266
0.8231	Intermediate Similarity	NPC475500
0.8224	Intermediate Similarity	NPC100913
0.8224	Intermediate Similarity	NPC171207
0.8224	Intermediate Similarity	NPC90614
0.8224	Intermediate Similarity	NPC275592
0.8224	Intermediate Similarity	NPC97667
0.8221	Intermediate Similarity	NPC295408
0.8221	Intermediate Similarity	NPC150893
0.8221	Intermediate Similarity	NPC329960
0.8217	Intermediate Similarity	NPC473214
0.8217	Intermediate Similarity	NPC303429
0.8217	Intermediate Similarity	NPC470245
0.8217	Intermediate Similarity	NPC254558
0.8217	Intermediate Similarity	NPC222102
0.8205	Intermediate Similarity	NPC217918
0.8193	Intermediate Similarity	NPC477473
0.8193	Intermediate Similarity	NPC477471
0.8193	Intermediate Similarity	NPC477466
0.8193	Intermediate Similarity	NPC477469
0.8187	Intermediate Similarity	NPC70344
0.8187	Intermediate Similarity	NPC93685
0.8187	Intermediate Similarity	NPC108191
0.8182	Intermediate Similarity	NPC95449
0.8176	Intermediate Similarity	NPC77719
0.817	Intermediate Similarity	NPC16912
0.816	Intermediate Similarity	NPC165234
0.816	Intermediate Similarity	NPC475536
0.8155	Intermediate Similarity	NPC469421
0.8153	Intermediate Similarity	NPC476975
0.8153	Intermediate Similarity	NPC473215
0.8151	Intermediate Similarity	NPC475314
0.8151	Intermediate Similarity	NPC251564
0.8151	Intermediate Similarity	NPC475606
0.8151	Intermediate Similarity	NPC477189
0.8137	Intermediate Similarity	NPC469771
0.8133	Intermediate Similarity	NPC469420
0.8129	Intermediate Similarity	NPC475759
0.8129	Intermediate Similarity	NPC241951
0.8129	Intermediate Similarity	NPC34943
0.8129	Intermediate Similarity	NPC470152
0.8125	Intermediate Similarity	NPC471176
0.8125	Intermediate Similarity	NPC469398
0.8121	Intermediate Similarity	NPC68282
0.811	Intermediate Similarity	NPC475505
0.811	Intermediate Similarity	NPC473797
0.811	Intermediate Similarity	NPC473641
0.811	Intermediate Similarity	NPC475300
0.811	Intermediate Similarity	NPC475437
0.811	Intermediate Similarity	NPC475464
0.8105	Intermediate Similarity	NPC477904
0.8105	Intermediate Similarity	NPC183270

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC181924 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	236
0.1-0.2	737
0.2-0.3	1515
0.3-0.4	2904
0.4-0.5	2321
0.5-0.6	1042
0.6-0.7	367
0.7-0.8	36
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8187	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD7799	Discontinued
0.7919	Intermediate Similarity	NPD8407	Phase 2
0.7849	Intermediate Similarity	NPD8368	Discontinued
0.7625	Intermediate Similarity	NPD7236	Approved
0.7528	Intermediate Similarity	NPD8434	Phase 2
0.75	Intermediate Similarity	NPD7239	Suspended
0.7471	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD8360	Approved
0.7444	Intermediate Similarity	NPD8361	Approved
0.7444	Intermediate Similarity	NPD8435	Approved
0.7363	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD3751	Discontinued
0.7283	Intermediate Similarity	NPD3787	Discontinued
0.7239	Intermediate Similarity	NPD6190	Approved
0.7238	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD8150	Discontinued
0.72	Intermediate Similarity	NPD5126	Approved
0.72	Intermediate Similarity	NPD5125	Phase 3
0.7193	Intermediate Similarity	NPD4966	Approved
0.7193	Intermediate Similarity	NPD4965	Approved
0.7193	Intermediate Similarity	NPD4967	Phase 2
0.7181	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7685	Pre-registration
0.7119	Intermediate Similarity	NPD7228	Approved
0.7118	Intermediate Similarity	NPD37	Approved
0.711	Intermediate Similarity	NPD6234	Discontinued
0.7108	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD7058	Phase 2
0.7093	Intermediate Similarity	NPD7057	Phase 3
0.7076	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD7075	Discontinued
0.7045	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD7199	Phase 2
0.7021	Intermediate Similarity	NPD8485	Approved
0.7005	Intermediate Similarity	NPD6535	Approved
0.7005	Intermediate Similarity	NPD6534	Approved
0.6984	Remote Similarity	NPD7699	Phase 2
0.6984	Remote Similarity	NPD7700	Phase 2
0.6979	Remote Similarity	NPD7435	Discontinued
0.6961	Remote Similarity	NPD7240	Approved
0.6954	Remote Similarity	NPD8462	Phase 1
0.6943	Remote Similarity	NPD8319	Approved
0.6943	Remote Similarity	NPD8320	Phase 1
0.6927	Remote Similarity	NPD3818	Discontinued
0.6923	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD8312	Approved
0.6885	Remote Similarity	NPD8313	Approved
0.6879	Remote Similarity	NPD7819	Suspended
0.6879	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD6559	Discontinued
0.6857	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6823	Remote Similarity	NPD6782	Approved
0.6823	Remote Similarity	NPD6777	Approved
0.6823	Remote Similarity	NPD6781	Approved
0.6823	Remote Similarity	NPD6780	Approved
0.6823	Remote Similarity	NPD6778	Approved
0.6823	Remote Similarity	NPD6779	Approved
0.6823	Remote Similarity	NPD6776	Approved
0.6821	Remote Similarity	NPD6801	Discontinued
0.6802	Remote Similarity	NPD4380	Phase 2
0.68	Remote Similarity	NPD2629	Approved
0.6791	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD7266	Discontinued
0.6782	Remote Similarity	NPD5760	Phase 2
0.6782	Remote Similarity	NPD5761	Phase 2
0.678	Remote Similarity	NPD5494	Approved
0.6778	Remote Similarity	NPD7473	Discontinued
0.6776	Remote Similarity	NPD7251	Discontinued
0.6776	Remote Similarity	NPD6765	Approved
0.6776	Remote Similarity	NPD6764	Approved
0.6768	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7874	Approved
0.6758	Remote Similarity	NPD7074	Phase 3
0.6755	Remote Similarity	NPD4198	Discontinued
0.6746	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD5402	Approved
0.6743	Remote Similarity	NPD3817	Phase 2
0.6742	Remote Similarity	NPD8127	Discontinued
0.6739	Remote Similarity	NPD7808	Phase 3
0.6733	Remote Similarity	NPD8404	Phase 2
0.6723	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD6797	Phase 2
0.6718	Remote Similarity	NPD7698	Approved
0.6718	Remote Similarity	NPD7696	Phase 3
0.6718	Remote Similarity	NPD7697	Approved
0.6709	Remote Similarity	NPD7319	Approved
0.6705	Remote Similarity	NPD6599	Discontinued
0.6703	Remote Similarity	NPD7054	Approved
0.6703	Remote Similarity	NPD5844	Phase 1
0.6687	Remote Similarity	NPD5763	Approved
0.6687	Remote Similarity	NPD5762	Approved
0.6684	Remote Similarity	NPD7871	Phase 2
0.6684	Remote Similarity	NPD7870	Phase 2
0.6667	Remote Similarity	NPD2575	Approved
0.6667	Remote Similarity	NPD4628	Phase 3
0.6667	Remote Similarity	NPD7472	Approved
0.6667	Remote Similarity	NPD7492	Approved
0.6667	Remote Similarity	NPD7701	Phase 2
0.665	Remote Similarity	NPD7999	Approved
0.665	Remote Similarity	NPD7801	Approved
0.665	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6799	Approved
0.6634	Remote Similarity	NPD7930	Approved
0.6631	Remote Similarity	NPD6785	Approved
0.6631	Remote Similarity	NPD6784	Approved
0.663	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.663	Remote Similarity	NPD6166	Phase 2
0.663	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.663	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD6616	Approved
0.6623	Remote Similarity	NPD6054	Approved
0.6623	Remote Similarity	NPD7741	Discontinued
0.6611	Remote Similarity	NPD6232	Discontinued
0.661	Remote Similarity	NPD3882	Suspended
0.661	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD7028	Phase 2
0.6608	Remote Similarity	NPD2532	Approved
0.6608	Remote Similarity	NPD2533	Approved
0.6608	Remote Similarity	NPD2534	Approved
0.66	Remote Similarity	NPD969	Suspended
0.6591	Remote Similarity	NPD8455	Phase 2
0.6591	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD6355	Discontinued
0.6582	Remote Similarity	NPD7078	Approved
0.6579	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD8166	Discontinued
0.6564	Remote Similarity	NPD7961	Discontinued
0.6562	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD6085	Phase 2
0.6554	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD7458	Discontinued
0.6552	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD7497	Discontinued
0.6541	Remote Similarity	NPD7736	Approved
0.6538	Remote Similarity	NPD6370	Approved
0.6534	Remote Similarity	NPD1934	Approved
0.6533	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD5403	Approved
0.6519	Remote Similarity	NPD7507	Approved
0.6512	Remote Similarity	NPD5401	Approved
0.651	Remote Similarity	NPD6213	Phase 3
0.651	Remote Similarity	NPD6212	Phase 3
0.651	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD7097	Phase 1
0.6503	Remote Similarity	NPD3764	Approved
0.6497	Remote Similarity	NPD6823	Phase 2
0.6488	Remote Similarity	NPD6004	Phase 3
0.6488	Remote Similarity	NPD6005	Phase 3
0.6488	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD6002	Phase 3
0.6488	Remote Similarity	NPD2346	Discontinued
0.6488	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD7411	Suspended
0.6474	Remote Similarity	NPD8513	Phase 3
0.6474	Remote Similarity	NPD6016	Approved
0.6474	Remote Similarity	NPD8516	Approved
0.6474	Remote Similarity	NPD6015	Approved
0.6474	Remote Similarity	NPD8517	Approved
0.6474	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD8515	Approved
0.6471	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD8151	Discontinued
0.6467	Remote Similarity	NPD2067	Discontinued
0.6467	Remote Similarity	NPD7033	Discontinued
0.6461	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD7296	Approved
0.6457	Remote Similarity	NPD3226	Approved
0.6442	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD5988	Approved
0.6429	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7115	Discovery
0.6419	Remote Similarity	NPD5048	Discontinued
0.6416	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6416	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.641	Remote Similarity	NPD6059	Approved
0.641	Remote Similarity	NPD6319	Approved
0.6405	Remote Similarity	NPD6010	Discontinued
0.6404	Remote Similarity	NPD2801	Approved
0.6395	Remote Similarity	NPD6647	Phase 2
0.6392	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD3749	Approved
0.6386	Remote Similarity	NPD230	Phase 1
0.6382	Remote Similarity	NPD7680	Approved
0.6376	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD8293	Discontinued
0.6369	Remote Similarity	NPD2799	Discontinued
0.6369	Remote Similarity	NPD7305	Phase 1
0.6364	Remote Similarity	NPD6233	Phase 2
0.6364	Remote Similarity	NPD6663	Approved
0.6346	Remote Similarity	NPD7516	Approved
0.6339	Remote Similarity	NPD7229	Phase 3
0.6331	Remote Similarity	NPD6099	Approved
0.6331	Remote Similarity	NPD6100	Approved

Structure

CID181924 OpenBabel06191715562D 39 45 0 0 1 0 0 0 0 0999 V2000 0.2030 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -0.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -1.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 -0.7841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3604 -1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 0.9832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2902 -0.6466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9255 2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -1.5316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3325 -0.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3767 -1.8003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8686 1.8876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5899 0.9832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2882 1.8876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3754 -1.9450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7521 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6298 -0.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4656 2.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -2.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 3.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 2.6381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 1.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -1.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -0.8302 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 1 13 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 30 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 1 0 0 0 16 31 2 0 0 0 0 16 35 1 0 0 0 0 18 26 1 6 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 1 0 0 0 20 26 1 0 0 0 0 20 32 2 0 0 0 0 21 27 1 6 0 0 0 21 35 1 0 0 0 0 22 25 1 1 0 0 0 22 36 1 0 0 0 0 23 27 1 1 0 0 0 23 37 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 12 1 6 0 0 0 25 36 1 0 0 0 0 26 34 1 6 0 0 0 27 13 1 1 0 0 0 27 38 1 0 0 0 0 28 39 1 1 0 0 0 29 17 1 1 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73348814
ChEMBL	CHEMBL2376815
ZINC

Physicochemical Properties

Molecular Weight:	540.20
ALogP:	-1.0214
MLogP:	3.55
XLogP:	1.867
# Rotatable Bonds:	12
Polar Surface Area:	144.28
# H-Bond Aceptor:	10
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	39

Download Data

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