NPASS Natural Product

Natural Product: NPC246028

Natural Product ID:	NPC246028
Common Name:	2Alpha,6Beta,7Alpha-Triacetoxylabda-8,13E-Dien-15-Ol
IUPAC Name:	[(2S,4aS,5S,6S,8aS)-5,6-diacetyloxy-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-2-yl] acetate
Synonyms:
Molecular Formula:	C26H40O7
Standard InCHIKey:	QAZUYOWOVDRWER-DITDEXOOSA-N
Standard InCHI:	InChI=1S/C26H40O7/c1-15(11-12-27)9-10-21-16(2)22(32-18(4)29)23(33-19(5)30)24-25(6,7)13-20(31-17(3)28)14-26(21,24)8/h11,20,22-24,27H,9-10,12-14H2,1-8H3/b15-11+/t20-,22-,23+,24-,26+/m0/s1
Canonical SMILES:	OC/C=C(/CCC1=C(C)[C@H](OC(=O)C)[C@H]([C@@H]2[C@]1(C)C[C@@H](OC(=O)C)CC2(C)C)OC(=O)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
NPO26696	Trimusculus costatus	Species	Trimusculidae	Eukaryota		South African		PMID[18288809]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	24000	nM	26653328

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 NPC246028 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	124
0.1-0.2	806
0.2-0.3	2626
0.3-0.4	4292
0.4-0.5	10820
0.5-0.6	5155
0.6-0.7	4551
0.7-0.8	2293
0.8-0.85	182
0.85-0.9	31
0.9-0.95	8
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9518	High Similarity	NPC35933
0.9318	High Similarity	NPC472416
0.9318	High Similarity	NPC472360
0.9111	High Similarity	NPC211810
0.9111	High Similarity	NPC284194
0.9111	High Similarity	NPC471765
0.9111	High Similarity	NPC221801
0.9036	High Similarity	NPC25554
0.9011	High Similarity	NPC473244
0.8977	High Similarity	NPC220216
0.8876	High Similarity	NPC124374
0.8876	High Similarity	NPC477574
0.8864	High Similarity	NPC20946
0.8864	High Similarity	NPC261320
0.8851	High Similarity	NPC131329
0.8795	High Similarity	NPC242767
0.8778	High Similarity	NPC99653
0.8723	High Similarity	NPC475617
0.8721	High Similarity	NPC102048
0.871	High Similarity	NPC247233
0.8706	High Similarity	NPC256112
0.869	High Similarity	NPC469802
0.8681	High Similarity	NPC474922
0.8681	High Similarity	NPC182826
0.8681	High Similarity	NPC105375
0.8667	High Similarity	NPC234335
0.8646	High Similarity	NPC473543
0.8636	High Similarity	NPC166857
0.8636	High Similarity	NPC245004
0.8636	High Similarity	NPC471779
0.8632	High Similarity	NPC476471
0.8632	High Similarity	NPC475344
0.8617	High Similarity	NPC38855
0.8571	High Similarity	NPC53555
0.8556	High Similarity	NPC48732
0.8556	High Similarity	NPC78973
0.8542	High Similarity	NPC474124
0.8542	High Similarity	NPC473523
0.8526	High Similarity	NPC472554
0.8523	High Similarity	NPC102996
0.8495	Intermediate Similarity	NPC276103
0.8495	Intermediate Similarity	NPC129569
0.8495	Intermediate Similarity	NPC54248
0.8478	Intermediate Similarity	NPC105490
0.8462	Intermediate Similarity	NPC41239
0.8444	Intermediate Similarity	NPC16265
0.8444	Intermediate Similarity	NPC314727
0.8438	Intermediate Similarity	NPC137430
0.8438	Intermediate Similarity	NPC11956
0.8438	Intermediate Similarity	NPC472552
0.8427	Intermediate Similarity	NPC102640
0.8421	Intermediate Similarity	NPC477971
0.8421	Intermediate Similarity	NPC161527
0.8421	Intermediate Similarity	NPC219285
0.8421	Intermediate Similarity	NPC477972
0.8421	Intermediate Similarity	NPC477968
0.8421	Intermediate Similarity	NPC228251
0.8421	Intermediate Similarity	NPC20113
0.8391	Intermediate Similarity	NPC23748
0.8391	Intermediate Similarity	NPC49208
0.8387	Intermediate Similarity	NPC37603
0.8387	Intermediate Similarity	NPC276110
0.8387	Intermediate Similarity	NPC476720
0.8387	Intermediate Similarity	NPC471786
0.8372	Intermediate Similarity	NPC170303
0.837	Intermediate Similarity	NPC7349
0.8367	Intermediate Similarity	NPC111952
0.8351	Intermediate Similarity	NPC23584
0.8351	Intermediate Similarity	NPC8196
0.8351	Intermediate Similarity	NPC99266
0.8333	Intermediate Similarity	NPC235920
0.8333	Intermediate Similarity	NPC96784
0.8333	Intermediate Similarity	NPC69713
0.8316	Intermediate Similarity	NPC325229
0.8316	Intermediate Similarity	NPC275086
0.8315	Intermediate Similarity	NPC471219
0.83	Intermediate Similarity	NPC475586
0.8298	Intermediate Similarity	NPC57664
0.8298	Intermediate Similarity	NPC165632
0.8298	Intermediate Similarity	NPC88009
0.8295	Intermediate Similarity	NPC83702
0.8283	Intermediate Similarity	NPC473586
0.8283	Intermediate Similarity	NPC472390
0.8283	Intermediate Similarity	NPC143609
0.828	Intermediate Similarity	NPC469491
0.828	Intermediate Similarity	NPC57117
0.8276	Intermediate Similarity	NPC471218
0.8265	Intermediate Similarity	NPC470768
0.8261	Intermediate Similarity	NPC177641
0.8256	Intermediate Similarity	NPC233332
0.8247	Intermediate Similarity	NPC238397
0.8247	Intermediate Similarity	NPC471363
0.8242	Intermediate Similarity	NPC170633
0.8242	Intermediate Similarity	NPC115607
0.8242	Intermediate Similarity	NPC477917
0.8229	Intermediate Similarity	NPC324841
0.8229	Intermediate Similarity	NPC473510
0.8229	Intermediate Similarity	NPC79303
0.8229	Intermediate Similarity	NPC251680
0.8229	Intermediate Similarity	NPC188968
0.8222	Intermediate Similarity	NPC476948
0.8211	Intermediate Similarity	NPC205143
0.8211	Intermediate Similarity	NPC51499
0.8211	Intermediate Similarity	NPC475033
0.8211	Intermediate Similarity	NPC210337
0.8211	Intermediate Similarity	NPC98112
0.8211	Intermediate Similarity	NPC475032
0.82	Intermediate Similarity	NPC38948
0.82	Intermediate Similarity	NPC48548
0.82	Intermediate Similarity	NPC135015
0.82	Intermediate Similarity	NPC128795
0.82	Intermediate Similarity	NPC217921
0.82	Intermediate Similarity	NPC475263
0.8191	Intermediate Similarity	NPC471372
0.8191	Intermediate Similarity	NPC472189
0.8191	Intermediate Similarity	NPC471362
0.8182	Intermediate Similarity	NPC476927
0.8182	Intermediate Similarity	NPC88349
0.8182	Intermediate Similarity	NPC127609
0.8163	Intermediate Similarity	NPC7644
0.8163	Intermediate Similarity	NPC134270
0.8163	Intermediate Similarity	NPC7613
0.8163	Intermediate Similarity	NPC281378
0.8163	Intermediate Similarity	NPC475889
0.8163	Intermediate Similarity	NPC127933
0.8161	Intermediate Similarity	NPC142163
0.8161	Intermediate Similarity	NPC159148
0.8152	Intermediate Similarity	NPC232202
0.8152	Intermediate Similarity	NPC295668
0.8152	Intermediate Similarity	NPC470817
0.8144	Intermediate Similarity	NPC97435
0.8144	Intermediate Similarity	NPC11974
0.8137	Intermediate Similarity	NPC17791
0.8132	Intermediate Similarity	NPC106332
0.8132	Intermediate Similarity	NPC291665
0.8125	Intermediate Similarity	NPC218107
0.8119	Intermediate Similarity	NPC316974
0.8119	Intermediate Similarity	NPC40728
0.8119	Intermediate Similarity	NPC206618
0.8118	Intermediate Similarity	NPC283619
0.8111	Intermediate Similarity	NPC475069
0.8111	Intermediate Similarity	NPC175145
0.8111	Intermediate Similarity	NPC329692
0.8111	Intermediate Similarity	NPC473226
0.8111	Intermediate Similarity	NPC255143
0.8111	Intermediate Similarity	NPC131813
0.8111	Intermediate Similarity	NPC474970
0.8105	Intermediate Similarity	NPC94905
0.8105	Intermediate Similarity	NPC171598
0.8105	Intermediate Similarity	NPC202833
0.8105	Intermediate Similarity	NPC8954
0.81	Intermediate Similarity	NPC187435
0.81	Intermediate Similarity	NPC88013
0.81	Intermediate Similarity	NPC471205
0.81	Intermediate Similarity	NPC475781
0.81	Intermediate Similarity	NPC125423
0.81	Intermediate Similarity	NPC67321
0.809	Intermediate Similarity	NPC306951
0.8085	Intermediate Similarity	NPC250075
0.8085	Intermediate Similarity	NPC119562
0.8085	Intermediate Similarity	NPC279410
0.8081	Intermediate Similarity	NPC473207
0.8081	Intermediate Similarity	NPC81567
0.8081	Intermediate Similarity	NPC474550
0.8081	Intermediate Similarity	NPC473577
0.8081	Intermediate Similarity	NPC201880
0.8081	Intermediate Similarity	NPC475585
0.8081	Intermediate Similarity	NPC152966
0.8081	Intermediate Similarity	NPC264867
0.8081	Intermediate Similarity	NPC470321
0.8068	Intermediate Similarity	NPC2524
0.8068	Intermediate Similarity	NPC471408
0.8065	Intermediate Similarity	NPC472811
0.8065	Intermediate Similarity	NPC329842
0.8061	Intermediate Similarity	NPC295791
0.8061	Intermediate Similarity	NPC472815
0.8061	Intermediate Similarity	NPC109195
0.8061	Intermediate Similarity	NPC475038
0.8058	Intermediate Similarity	NPC470025
0.8058	Intermediate Similarity	NPC328074
0.8058	Intermediate Similarity	NPC317460
0.8058	Intermediate Similarity	NPC321272
0.8046	Intermediate Similarity	NPC281880
0.8043	Intermediate Similarity	NPC470819
0.8043	Intermediate Similarity	NPC473647
0.8043	Intermediate Similarity	NPC97103
0.8043	Intermediate Similarity	NPC82876
0.8041	Intermediate Similarity	NPC254567
0.8041	Intermediate Similarity	NPC271295
0.8041	Intermediate Similarity	NPC474190
0.8041	Intermediate Similarity	NPC474571
0.8041	Intermediate Similarity	NPC230546
0.8041	Intermediate Similarity	NPC272223
0.8021	Intermediate Similarity	NPC155319
0.8021	Intermediate Similarity	NPC254121
0.8021	Intermediate Similarity	NPC96597
0.8021	Intermediate Similarity	NPC287668
0.8021	Intermediate Similarity	NPC125551
0.8021	Intermediate Similarity	NPC239547
0.8021	Intermediate Similarity	NPC472188

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC246028 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	1245
0.2-0.3	3534
0.3-0.4	2500
0.4-0.5	1188
0.5-0.6	309
0.6-0.7	208
0.7-0.8	35
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
0.8229	Intermediate Similarity	NPD7639	Approved
0.8229	Intermediate Similarity	NPD7640	Approved
0.8125	Intermediate Similarity	NPD7638	Approved
0.7938	Intermediate Similarity	NPD4225	Approved
0.7778	Intermediate Similarity	NPD5344	Discontinued
0.7677	Intermediate Similarity	NPD6648	Approved
0.7525	Intermediate Similarity	NPD7632	Discontinued
0.7292	Intermediate Similarity	NPD6051	Approved
0.7273	Intermediate Similarity	NPD7115	Discovery
0.7264	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD5778	Approved
0.7245	Intermediate Similarity	NPD5779	Approved
0.7207	Intermediate Similarity	NPD7328	Approved
0.7207	Intermediate Similarity	NPD7327	Approved
0.7172	Intermediate Similarity	NPD7748	Approved
0.717	Intermediate Similarity	NPD6686	Approved
0.7168	Intermediate Similarity	NPD8033	Approved
0.7143	Intermediate Similarity	NPD7516	Approved
0.7143	Intermediate Similarity	NPD7637	Suspended
0.7143	Intermediate Similarity	NPD7515	Phase 2
0.7143	Intermediate Similarity	NPD7645	Phase 2
0.7128	Intermediate Similarity	NPD6400	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7524	Approved
0.708	Intermediate Similarity	NPD8294	Approved
0.708	Intermediate Similarity	NPD8377	Approved
0.7079	Intermediate Similarity	NPD8264	Approved
0.7071	Intermediate Similarity	NPD6399	Phase 3
0.7041	Intermediate Similarity	NPD7838	Discovery
0.7041	Intermediate Similarity	NPD46	Approved
0.7041	Intermediate Similarity	NPD6698	Approved
0.7037	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD6695	Phase 3
0.7018	Intermediate Similarity	NPD8296	Approved
0.7018	Intermediate Similarity	NPD8335	Approved
0.7018	Intermediate Similarity	NPD8380	Approved
0.7018	Intermediate Similarity	NPD8379	Approved
0.7018	Intermediate Similarity	NPD8378	Approved
0.7018	Intermediate Similarity	NPD7503	Approved
0.6961	Remote Similarity	NPD7902	Approved
0.6947	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD6942	Approved
0.6889	Remote Similarity	NPD7339	Approved
0.6882	Remote Similarity	NPD7525	Registered
0.6875	Remote Similarity	NPD1694	Approved
0.6852	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7900	Approved
0.6813	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6411	Approved
0.6789	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7507	Approved
0.6774	Remote Similarity	NPD6929	Approved
0.6771	Remote Similarity	NPD4786	Approved
0.6737	Remote Similarity	NPD3667	Approved
0.6735	Remote Similarity	NPD7750	Discontinued
0.6702	Remote Similarity	NPD6931	Approved
0.6702	Remote Similarity	NPD6930	Phase 2
0.6696	Remote Similarity	NPD4632	Approved
0.6667	Remote Similarity	NPD6008	Approved
0.6667	Remote Similarity	NPD7128	Approved
0.6667	Remote Similarity	NPD5739	Approved
0.6667	Remote Similarity	NPD6675	Approved
0.6667	Remote Similarity	NPD6402	Approved
0.6634	Remote Similarity	NPD7983	Approved
0.6633	Remote Similarity	NPD6409	Approved
0.6633	Remote Similarity	NPD5330	Approved
0.6633	Remote Similarity	NPD6684	Approved
0.6633	Remote Similarity	NPD7334	Approved
0.6633	Remote Similarity	NPD7521	Approved
0.6633	Remote Similarity	NPD3618	Phase 1
0.6633	Remote Similarity	NPD7146	Approved
0.6612	Remote Similarity	NPD7319	Approved
0.6607	Remote Similarity	NPD8297	Approved
0.6607	Remote Similarity	NPD6053	Discontinued
0.6606	Remote Similarity	NPD6412	Phase 2
0.66	Remote Similarity	NPD6101	Approved
0.66	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.66	Remote Similarity	NPD5328	Approved
0.6581	Remote Similarity	NPD8516	Approved
0.6581	Remote Similarity	NPD8515	Approved
0.6581	Remote Similarity	NPD8517	Approved
0.6581	Remote Similarity	NPD8513	Phase 3
0.6577	Remote Similarity	NPD6371	Approved
0.6559	Remote Similarity	NPD6925	Approved
0.6559	Remote Similarity	NPD5776	Phase 2
0.6549	Remote Similarity	NPD8133	Approved
0.6545	Remote Similarity	NPD6899	Approved
0.6545	Remote Similarity	NPD7320	Approved
0.6545	Remote Similarity	NPD6881	Approved
0.6538	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD3168	Discontinued
0.6531	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD7332	Phase 2
0.6526	Remote Similarity	NPD7514	Phase 3
0.6522	Remote Similarity	NPD8039	Approved
0.6522	Remote Similarity	NPD6009	Approved
0.6522	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.65	Remote Similarity	NPD6672	Approved
0.65	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.65	Remote Similarity	NPD6903	Approved
0.65	Remote Similarity	NPD5737	Approved
0.6496	Remote Similarity	NPD6319	Approved
0.6489	Remote Similarity	NPD7145	Approved
0.6486	Remote Similarity	NPD6373	Approved
0.6486	Remote Similarity	NPD6372	Approved
0.6476	Remote Similarity	NPD6083	Phase 2
0.6476	Remote Similarity	NPD6084	Phase 2
0.6471	Remote Similarity	NPD8034	Phase 2
0.6471	Remote Similarity	NPD6079	Approved
0.6471	Remote Similarity	NPD8328	Phase 3
0.6471	Remote Similarity	NPD8035	Phase 2
0.6471	Remote Similarity	NPD7604	Phase 2
0.6471	Remote Similarity	NPD7087	Discontinued
0.6458	Remote Similarity	NPD6902	Approved
0.6455	Remote Similarity	NPD5701	Approved
0.6455	Remote Similarity	NPD5697	Approved
0.6452	Remote Similarity	NPD6933	Approved
0.6449	Remote Similarity	NPD4159	Approved
0.6441	Remote Similarity	NPD5983	Phase 2
0.6429	Remote Similarity	NPD6883	Approved
0.6429	Remote Similarity	NPD3668	Phase 3
0.6429	Remote Similarity	NPD7290	Approved
0.6429	Remote Similarity	NPD7102	Approved
0.6417	Remote Similarity	NPD7492	Approved
0.6413	Remote Similarity	NPD6926	Approved
0.6413	Remote Similarity	NPD6924	Approved
0.64	Remote Similarity	NPD4251	Approved
0.64	Remote Similarity	NPD3573	Approved
0.64	Remote Similarity	NPD4250	Approved
0.6396	Remote Similarity	NPD6011	Approved
0.6373	Remote Similarity	NPD5785	Approved
0.6372	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD6649	Approved
0.6372	Remote Similarity	NPD6869	Approved
0.6372	Remote Similarity	NPD6847	Approved
0.6372	Remote Similarity	NPD6617	Approved
0.6372	Remote Similarity	NPD6650	Approved
0.6372	Remote Similarity	NPD8130	Phase 1
0.6364	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6893	Approved
0.6364	Remote Similarity	NPD6640	Phase 3
0.6364	Remote Similarity	NPD6616	Approved
0.6364	Remote Similarity	NPD6336	Discontinued
0.6356	Remote Similarity	NPD6059	Approved
0.6356	Remote Similarity	NPD6054	Approved
0.6354	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD6014	Approved
0.6339	Remote Similarity	NPD6012	Approved
0.6339	Remote Similarity	NPD6013	Approved
0.6327	Remote Similarity	NPD5362	Discontinued
0.6327	Remote Similarity	NPD7154	Phase 3
0.6316	Remote Similarity	NPD6882	Approved
0.6316	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD8074	Phase 3
0.6311	Remote Similarity	NPD7078	Approved
0.6311	Remote Similarity	NPD8293	Discontinued
0.6311	Remote Similarity	NPD5693	Phase 1
0.63	Remote Similarity	NPD4249	Approved
0.6289	Remote Similarity	NPD6898	Phase 1
0.6286	Remote Similarity	NPD5695	Phase 3
0.6286	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD368	Approved
0.6263	Remote Similarity	NPD3665	Phase 1
0.6263	Remote Similarity	NPD3666	Approved
0.6263	Remote Similarity	NPD3133	Approved
0.626	Remote Similarity	NPD7736	Approved
0.625	Remote Similarity	NPD6370	Approved
0.625	Remote Similarity	NPD4202	Approved
0.625	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.624	Remote Similarity	NPD7260	Phase 2
0.6239	Remote Similarity	NPD5211	Phase 2
0.6239	Remote Similarity	NPD3653	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD5222	Approved
0.6226	Remote Similarity	NPD4697	Phase 3
0.6226	Remote Similarity	NPD5221	Approved
0.6226	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD6932	Approved
0.6198	Remote Similarity	NPD6067	Discontinued
0.6196	Remote Similarity	NPD7151	Approved
0.6196	Remote Similarity	NPD7150	Approved
0.6196	Remote Similarity	NPD7152	Approved
0.6186	Remote Similarity	NPD4822	Approved
0.6186	Remote Similarity	NPD4819	Approved
0.6186	Remote Similarity	NPD4821	Approved
0.6186	Remote Similarity	NPD4748	Discontinued
0.6186	Remote Similarity	NPD7509	Discontinued
0.6186	Remote Similarity	NPD4820	Approved
0.6168	Remote Similarity	NPD4755	Approved
0.6168	Remote Similarity	NPD5173	Approved
0.6167	Remote Similarity	NPD6015	Approved
0.6167	Remote Similarity	NPD6016	Approved
0.6167	Remote Similarity	NPD6921	Approved
0.6162	Remote Similarity	NPD5331	Approved

Structure

NPC246028 OpenBabel07101718222D 33 34 0 0 1 0 0 0 0 0999 V2000 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 27 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 28 2 0 0 0 0 17 31 1 0 0 0 0 18 29 2 0 0 0 0 18 32 1 0 0 0 0 19 30 2 0 0 0 0 19 33 1 0 0 0 0 20 31 1 1 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 1 0 0 0 23 24 1 0 0 0 0 23 33 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 6 0 0 0 26 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21575368
ChEMBL	CHEMBL254986
ZINC

Physicochemical Properties

Molecular Weight:	464.28
ALogP:	2.0944
MLogP:	3.55
XLogP:	3.585
# Rotatable Bonds:	19
Polar Surface Area:	99.13
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	33

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