NPASS Natural Product

Natural Product: NPC303863

Natural Product ID:	NPC303863
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H46O3
Standard InCHIKey:	CTONZDMPRGEDGA-CFLLAIFQSA-N
Standard InCHI:	InChI=1S/C30H46O3/c1-17(2)18-8-11-27(5)14-15-28(6)19(23(18)27)16-20(31)24-29(28,7)12-9-21-26(3,4)22-10-13-30(21,24)25(32)33-22/h18-24,31H,1,8-16H2,2-7H3/t18-,19+,20+,21-,22-,23+,24-,27+,28+,29+,30+/m0/s1
Canonical SMILES:	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@@]23CC[C@H](OC2=O)C1(C)C)C
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
NPO1145	Coussarea paniculata	Species	Rubiaceae	Eukaryota	Twigs			PMID[12662105]
NPO22190	Helichrysum candolleanum	Species	Asteraceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	18	ug/ml	12662105

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 NPC303863 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	134
0.1-0.2	974
0.2-0.3	3649
0.3-0.4	9275
0.4-0.5	6800
0.5-0.6	3713
0.6-0.7	3806
0.7-0.8	2197
0.8-0.85	287
0.85-0.9	47
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9195	High Similarity	NPC12774
0.9111	High Similarity	NPC160506
0.9091	High Similarity	NPC33768
0.908	High Similarity	NPC264317
0.908	High Similarity	NPC294438
0.9011	High Similarity	NPC224060
0.9011	High Similarity	NPC244356
0.8989	High Similarity	NPC4309
0.8989	High Similarity	NPC474719
0.8977	High Similarity	NPC2783
0.8901	High Similarity	NPC475416
0.8876	High Similarity	NPC264005
0.8876	High Similarity	NPC269360
0.8817	High Similarity	NPC98639
0.8804	High Similarity	NPC294263
0.8804	High Similarity	NPC287118
0.8804	High Similarity	NPC475061
0.8804	High Similarity	NPC473690
0.8804	High Similarity	NPC471902
0.8778	High Similarity	NPC16377
0.8778	High Similarity	NPC471900
0.875	High Similarity	NPC475509
0.875	High Similarity	NPC474482
0.875	High Similarity	NPC475745
0.8723	High Similarity	NPC29410
0.8723	High Similarity	NPC200054
0.8696	High Similarity	NPC471901
0.8681	High Similarity	NPC57954
0.8681	High Similarity	NPC220498
0.8681	High Similarity	NPC213832
0.8667	High Similarity	NPC4643
0.8667	High Similarity	NPC57469
0.8652	High Similarity	NPC98270
0.8636	High Similarity	NPC5280
0.8636	High Similarity	NPC475726
0.8636	High Similarity	NPC471037
0.8636	High Similarity	NPC472743
0.8602	High Similarity	NPC474436
0.8602	High Similarity	NPC63118
0.8602	High Similarity	NPC49776
0.8602	High Similarity	NPC291373
0.8587	High Similarity	NPC20388
0.8587	High Similarity	NPC169933
0.8556	High Similarity	NPC472738
0.8542	High Similarity	NPC98837
0.8542	High Similarity	NPC20479
0.8542	High Similarity	NPC38296
0.8542	High Similarity	NPC162459
0.8542	High Similarity	NPC471038
0.8542	High Similarity	NPC28864
0.8542	High Similarity	NPC38471
0.8539	High Similarity	NPC264665
0.8539	High Similarity	NPC74595
0.8511	High Similarity	NPC277399
0.8495	Intermediate Similarity	NPC250753
0.8478	Intermediate Similarity	NPC247312
0.8478	Intermediate Similarity	NPC271974
0.8454	Intermediate Similarity	NPC293866
0.8444	Intermediate Similarity	NPC292553
0.8438	Intermediate Similarity	NPC470425
0.8438	Intermediate Similarity	NPC10864
0.8421	Intermediate Similarity	NPC205173
0.8404	Intermediate Similarity	NPC470224
0.8387	Intermediate Similarity	NPC120968
0.8387	Intermediate Similarity	NPC227467
0.8387	Intermediate Similarity	NPC7260
0.8387	Intermediate Similarity	NPC290614
0.8387	Intermediate Similarity	NPC18872
0.8387	Intermediate Similarity	NPC210037
0.8387	Intermediate Similarity	NPC273621
0.8387	Intermediate Similarity	NPC477872
0.8384	Intermediate Similarity	NPC139347
0.837	Intermediate Similarity	NPC246708
0.837	Intermediate Similarity	NPC146937
0.837	Intermediate Similarity	NPC472739
0.837	Intermediate Similarity	NPC255176
0.837	Intermediate Similarity	NPC40552
0.8367	Intermediate Similarity	NPC253886
0.8367	Intermediate Similarity	NPC252614
0.8367	Intermediate Similarity	NPC121218
0.8367	Intermediate Similarity	NPC46848
0.8352	Intermediate Similarity	NPC168231
0.8352	Intermediate Similarity	NPC98236
0.8352	Intermediate Similarity	NPC471042
0.8352	Intermediate Similarity	NPC187545
0.8352	Intermediate Similarity	NPC269396
0.8351	Intermediate Similarity	NPC89099
0.8351	Intermediate Similarity	NPC474793
0.8351	Intermediate Similarity	NPC164349
0.8351	Intermediate Similarity	NPC58942
0.8351	Intermediate Similarity	NPC260149
0.8333	Intermediate Similarity	NPC317573
0.8333	Intermediate Similarity	NPC329910
0.8333	Intermediate Similarity	NPC327179
0.8333	Intermediate Similarity	NPC104568
0.8333	Intermediate Similarity	NPC474233
0.8333	Intermediate Similarity	NPC146683
0.8333	Intermediate Similarity	NPC13949
0.8315	Intermediate Similarity	NPC61107
0.8315	Intermediate Similarity	NPC289486
0.8298	Intermediate Similarity	NPC105189
0.8298	Intermediate Similarity	NPC187722
0.8295	Intermediate Similarity	NPC206735
0.8295	Intermediate Similarity	NPC164999
0.8283	Intermediate Similarity	NPC275990
0.8283	Intermediate Similarity	NPC170615
0.828	Intermediate Similarity	NPC470588
0.828	Intermediate Similarity	NPC290972
0.828	Intermediate Similarity	NPC64872
0.828	Intermediate Similarity	NPC25906
0.8265	Intermediate Similarity	NPC94906
0.8261	Intermediate Similarity	NPC171203
0.8261	Intermediate Similarity	NPC130577
0.8261	Intermediate Similarity	NPC18064
0.8261	Intermediate Similarity	NPC474684
0.8261	Intermediate Similarity	NPC68160
0.8261	Intermediate Similarity	NPC98442
0.8261	Intermediate Similarity	NPC142415
0.8261	Intermediate Similarity	NPC142361
0.8261	Intermediate Similarity	NPC88716
0.8261	Intermediate Similarity	NPC51700
0.8261	Intermediate Similarity	NPC472495
0.8261	Intermediate Similarity	NPC102683
0.8261	Intermediate Similarity	NPC242468
0.8261	Intermediate Similarity	NPC307426
0.8261	Intermediate Similarity	NPC293564
0.8247	Intermediate Similarity	NPC253586
0.8242	Intermediate Similarity	NPC474971
0.8242	Intermediate Similarity	NPC201655
0.8235	Intermediate Similarity	NPC88744
0.8229	Intermediate Similarity	NPC210214
0.8229	Intermediate Similarity	NPC266431
0.8229	Intermediate Similarity	NPC263135
0.8229	Intermediate Similarity	NPC69548
0.8229	Intermediate Similarity	NPC288906
0.8229	Intermediate Similarity	NPC473240
0.8229	Intermediate Similarity	NPC470229
0.8229	Intermediate Similarity	NPC139570
0.8229	Intermediate Similarity	NPC184848
0.8229	Intermediate Similarity	NPC279974
0.8229	Intermediate Similarity	NPC470232
0.8222	Intermediate Similarity	NPC245866
0.8222	Intermediate Similarity	NPC118800
0.8218	Intermediate Similarity	NPC278628
0.8218	Intermediate Similarity	NPC231530
0.8211	Intermediate Similarity	NPC229281
0.8211	Intermediate Similarity	NPC86368
0.8211	Intermediate Similarity	NPC470375
0.8211	Intermediate Similarity	NPC470376
0.8211	Intermediate Similarity	NPC158059
0.8211	Intermediate Similarity	NPC202728
0.8211	Intermediate Similarity	NPC118519
0.8202	Intermediate Similarity	NPC209318
0.8202	Intermediate Similarity	NPC223330
0.82	Intermediate Similarity	NPC87927
0.82	Intermediate Similarity	NPC225238
0.82	Intermediate Similarity	NPC277074
0.82	Intermediate Similarity	NPC209298
0.82	Intermediate Similarity	NPC470310
0.82	Intermediate Similarity	NPC122811
0.8191	Intermediate Similarity	NPC44240
0.8191	Intermediate Similarity	NPC120840
0.8191	Intermediate Similarity	NPC291028
0.8191	Intermediate Similarity	NPC113989
0.8191	Intermediate Similarity	NPC193750
0.8191	Intermediate Similarity	NPC130278
0.8191	Intermediate Similarity	NPC471896
0.8191	Intermediate Similarity	NPC474728
0.8182	Intermediate Similarity	NPC474327
0.8182	Intermediate Similarity	NPC75941
0.8182	Intermediate Similarity	NPC289148
0.8182	Intermediate Similarity	NPC52899
0.8182	Intermediate Similarity	NPC201459
0.8182	Intermediate Similarity	NPC192744
0.8182	Intermediate Similarity	NPC236585
0.8182	Intermediate Similarity	NPC163963
0.8182	Intermediate Similarity	NPC148279
0.8182	Intermediate Similarity	NPC305835
0.8172	Intermediate Similarity	NPC470629
0.8172	Intermediate Similarity	NPC290690
0.8172	Intermediate Similarity	NPC473242
0.8172	Intermediate Similarity	NPC182797
0.8172	Intermediate Similarity	NPC17733
0.8172	Intermediate Similarity	NPC52169
0.8172	Intermediate Similarity	NPC474512
0.8172	Intermediate Similarity	NPC181225
0.8163	Intermediate Similarity	NPC109059
0.8163	Intermediate Similarity	NPC472028
0.8163	Intermediate Similarity	NPC288
0.8163	Intermediate Similarity	NPC26270
0.8161	Intermediate Similarity	NPC298168
0.8161	Intermediate Similarity	NPC143133
0.8161	Intermediate Similarity	NPC68828
0.8155	Intermediate Similarity	NPC51947
0.8155	Intermediate Similarity	NPC91583
0.8155	Intermediate Similarity	NPC473844
0.8155	Intermediate Similarity	NPC240125
0.8152	Intermediate Similarity	NPC55309
0.8152	Intermediate Similarity	NPC72638
0.8152	Intermediate Similarity	NPC28252

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC303863 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	147
0.1-0.2	1666
0.2-0.3	3922
0.3-0.4	2272
0.4-0.5	668
0.5-0.6	189
0.6-0.7	184
0.7-0.8	108
0.8-0.85	2
0.85-0.9	0
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9111	High Similarity	NPD8035	Phase 2
0.9111	High Similarity	NPD8034	Phase 2
0.908	High Similarity	NPD7520	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD7902	Approved
0.8021	Intermediate Similarity	NPD6399	Phase 3
0.7955	Intermediate Similarity	NPD6116	Phase 1
0.7938	Intermediate Similarity	NPD7748	Approved
0.7917	Intermediate Similarity	NPD7515	Phase 2
0.7895	Intermediate Similarity	NPD5328	Approved
0.7864	Intermediate Similarity	NPD6675	Approved
0.7864	Intermediate Similarity	NPD6402	Approved
0.7864	Intermediate Similarity	NPD7128	Approved
0.7864	Intermediate Similarity	NPD5739	Approved
0.7841	Intermediate Similarity	NPD6117	Approved
0.7816	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.781	Intermediate Similarity	NPD6373	Approved
0.781	Intermediate Similarity	NPD6372	Approved
0.7755	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD7900	Approved
0.7732	Intermediate Similarity	NPD6079	Approved
0.7714	Intermediate Similarity	NPD6899	Approved
0.7714	Intermediate Similarity	NPD7320	Approved
0.7714	Intermediate Similarity	NPD6881	Approved
0.7667	Intermediate Similarity	NPD6697	Approved
0.7667	Intermediate Similarity	NPD6118	Approved
0.7667	Intermediate Similarity	NPD6115	Approved
0.7667	Intermediate Similarity	NPD6114	Approved
0.7664	Intermediate Similarity	NPD6649	Approved
0.7664	Intermediate Similarity	NPD6650	Approved
0.7619	Intermediate Similarity	NPD5697	Approved
0.7619	Intermediate Similarity	NPD5701	Approved
0.7579	Intermediate Similarity	NPD3618	Phase 1
0.757	Intermediate Similarity	NPD7290	Approved
0.757	Intermediate Similarity	NPD6883	Approved
0.757	Intermediate Similarity	NPD7102	Approved
0.7553	Intermediate Similarity	NPD4786	Approved
0.7547	Intermediate Similarity	NPD6011	Approved
0.75	Intermediate Similarity	NPD8130	Phase 1
0.75	Intermediate Similarity	NPD6847	Approved
0.75	Intermediate Similarity	NPD6869	Approved
0.75	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6617	Approved
0.7477	Intermediate Similarity	NPD6012	Approved
0.7477	Intermediate Similarity	NPD6014	Approved
0.7477	Intermediate Similarity	NPD6013	Approved
0.7451	Intermediate Similarity	NPD7638	Approved
0.7447	Intermediate Similarity	NPD4788	Approved
0.7431	Intermediate Similarity	NPD8297	Approved
0.7431	Intermediate Similarity	NPD6882	Approved
0.7426	Intermediate Similarity	NPD4697	Phase 3
0.7423	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD7639	Approved
0.7379	Intermediate Similarity	NPD7640	Approved
0.7364	Intermediate Similarity	NPD8133	Approved
0.7353	Intermediate Similarity	NPD4755	Approved
0.734	Intermediate Similarity	NPD3667	Approved
0.7333	Intermediate Similarity	NPD3702	Approved
0.7333	Intermediate Similarity	NPD3703	Phase 2
0.7312	Intermediate Similarity	NPD7525	Registered
0.73	Intermediate Similarity	NPD4202	Approved
0.7255	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD5221	Approved
0.7255	Intermediate Similarity	NPD5222	Approved
0.7216	Intermediate Similarity	NPD6409	Approved
0.7216	Intermediate Similarity	NPD6684	Approved
0.7216	Intermediate Similarity	NPD7146	Approved
0.7216	Intermediate Similarity	NPD5330	Approved
0.7216	Intermediate Similarity	NPD7521	Approved
0.7216	Intermediate Similarity	NPD7334	Approved
0.7212	Intermediate Similarity	NPD5286	Approved
0.7212	Intermediate Similarity	NPD5285	Approved
0.7212	Intermediate Similarity	NPD4700	Approved
0.7212	Intermediate Similarity	NPD4696	Approved
0.7204	Intermediate Similarity	NPD7645	Phase 2
0.7196	Intermediate Similarity	NPD6008	Approved
0.7184	Intermediate Similarity	NPD6083	Phase 2
0.7184	Intermediate Similarity	NPD6084	Phase 2
0.7184	Intermediate Similarity	NPD5173	Approved
0.7168	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3573	Approved
0.7143	Intermediate Similarity	NPD5223	Approved
0.7119	Intermediate Similarity	NPD7507	Approved
0.7105	Intermediate Similarity	NPD6335	Approved
0.7094	Intermediate Similarity	NPD8328	Phase 3
0.708	Intermediate Similarity	NPD6274	Approved
0.708	Intermediate Similarity	NPD6868	Approved
0.7075	Intermediate Similarity	NPD5211	Phase 2
0.7075	Intermediate Similarity	NPD4633	Approved
0.7075	Intermediate Similarity	NPD5225	Approved
0.7075	Intermediate Similarity	NPD5226	Approved
0.7075	Intermediate Similarity	NPD5224	Approved
0.7071	Intermediate Similarity	NPD5737	Approved
0.7071	Intermediate Similarity	NPD6903	Approved
0.7071	Intermediate Similarity	NPD6672	Approved
0.7064	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD4632	Approved
0.7043	Intermediate Similarity	NPD7101	Approved
0.7043	Intermediate Similarity	NPD7100	Approved
0.703	Intermediate Similarity	NPD6411	Approved
0.7018	Intermediate Similarity	NPD6317	Approved
0.7018	Intermediate Similarity	NPD7115	Discovery
0.701	Intermediate Similarity	NPD3666	Approved
0.701	Intermediate Similarity	NPD3665	Phase 1
0.701	Intermediate Similarity	NPD3133	Approved
0.7009	Intermediate Similarity	NPD4754	Approved
0.7009	Intermediate Similarity	NPD5174	Approved
0.7009	Intermediate Similarity	NPD5175	Approved
0.7	Intermediate Similarity	NPD5777	Approved
0.7	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.699	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6313	Approved
0.6957	Remote Similarity	NPD6314	Approved
0.6952	Remote Similarity	NPD5696	Approved
0.6944	Remote Similarity	NPD5141	Approved
0.6942	Remote Similarity	NPD7319	Approved
0.6923	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6908	Approved
0.6923	Remote Similarity	NPD6909	Approved
0.6916	Remote Similarity	NPD7632	Discontinued
0.6889	Remote Similarity	NPD4245	Approved
0.6889	Remote Similarity	NPD4789	Approved
0.6889	Remote Similarity	NPD4244	Approved
0.6881	Remote Similarity	NPD4768	Approved
0.6881	Remote Similarity	NPD4767	Approved
0.687	Remote Similarity	NPD6009	Approved
0.6869	Remote Similarity	NPD6098	Approved
0.686	Remote Similarity	NPD7736	Approved
0.6854	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD5360	Phase 3
0.6838	Remote Similarity	NPD6319	Approved
0.6832	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6101	Approved
0.6827	Remote Similarity	NPD5695	Phase 3
0.6818	Remote Similarity	NPD6412	Phase 2
0.6818	Remote Similarity	NPD4224	Phase 2
0.6813	Remote Similarity	NPD6081	Approved
0.6807	Remote Similarity	NPD7604	Phase 2
0.6789	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.678	Remote Similarity	NPD5983	Phase 2
0.6778	Remote Similarity	NPD3698	Phase 2
0.6774	Remote Similarity	NPD6942	Approved
0.6774	Remote Similarity	NPD7339	Approved
0.6757	Remote Similarity	NPD4730	Approved
0.6757	Remote Similarity	NPD4729	Approved
0.6757	Remote Similarity	NPD5128	Approved
0.675	Remote Similarity	NPD7492	Approved
0.6731	Remote Similarity	NPD6001	Approved
0.6705	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.67	Remote Similarity	NPD5279	Phase 3
0.6699	Remote Similarity	NPD5281	Approved
0.6699	Remote Similarity	NPD5284	Approved
0.6695	Remote Similarity	NPD6059	Approved
0.6695	Remote Similarity	NPD6054	Approved
0.6694	Remote Similarity	NPD6616	Approved
0.6694	Remote Similarity	NPD6336	Discontinued
0.6667	Remote Similarity	NPD4753	Phase 2
0.6667	Remote Similarity	NPD6904	Approved
0.6667	Remote Similarity	NPD6080	Approved
0.6667	Remote Similarity	NPD3668	Phase 3
0.6667	Remote Similarity	NPD6673	Approved
0.6639	Remote Similarity	NPD8293	Discontinued
0.6639	Remote Similarity	NPD7078	Approved
0.6637	Remote Similarity	NPD5135	Approved
0.6637	Remote Similarity	NPD5250	Approved
0.6637	Remote Similarity	NPD5169	Approved
0.6637	Remote Similarity	NPD5249	Phase 3
0.6637	Remote Similarity	NPD5248	Approved
0.6637	Remote Similarity	NPD4634	Approved
0.6637	Remote Similarity	NPD5247	Approved
0.6637	Remote Similarity	NPD5251	Approved
0.6637	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6633	Remote Similarity	NPD6435	Approved
0.6633	Remote Similarity	NPD4221	Approved
0.6633	Remote Similarity	NPD4223	Phase 3
0.6607	Remote Similarity	NPD5168	Approved
0.66	Remote Similarity	NPD5329	Approved
0.6598	Remote Similarity	NPD6928	Phase 2
0.6583	Remote Similarity	NPD6370	Approved
0.6579	Remote Similarity	NPD5215	Approved
0.6579	Remote Similarity	NPD5217	Approved
0.6579	Remote Similarity	NPD5216	Approved
0.6579	Remote Similarity	NPD5127	Approved
0.6569	Remote Similarity	NPD5208	Approved
0.6562	Remote Similarity	NPD3671	Phase 1
0.6555	Remote Similarity	NPD8294	Approved
0.6555	Remote Similarity	NPD8377	Approved
0.6535	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD7327	Approved
0.6525	Remote Similarity	NPD7328	Approved
0.6509	Remote Similarity	NPD4629	Approved
0.6509	Remote Similarity	NPD5210	Approved
0.6505	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.65	Remote Similarity	NPD8380	Approved
0.65	Remote Similarity	NPD8379	Approved
0.65	Remote Similarity	NPD6016	Approved

Structure

CID303863 OpenBabel06191716112D 33 38 0 0 1 0 0 0 0 0999 V2000 -5.6571 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5029 -1.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 1.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 0.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6328 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8160 -1.4142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6319 -0.9422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4487 -2.3550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4494 0.4706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8168 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -1.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 1.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8165 0.4711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8162 -1.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8157 -2.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -2.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -2.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 17 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 18 17 1 6 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 6 0 0 0 20 24 1 0 0 0 0 20 31 1 6 0 0 0 21 26 1 0 0 0 0 21 30 1 1 0 0 0 22 10 1 6 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 23 27 1 1 0 0 0 24 29 1 1 0 0 0 24 30 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 30 13 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	25087441
ChEMBL	CHEMBL478965
ZINC

Physicochemical Properties

Molecular Weight:	454.34
ALogP:	2.1922
MLogP:	4.43
XLogP:	8.775
# Rotatable Bonds:	8
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	33

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