NPASS Natural Product

Natural Product: NPC138472

Natural Product ID:	NPC138472
Common Name:	Salvinolone
IUPAC Name:	(4aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Synonyms:	Salvinolone
Molecular Formula:	C20H26O3
Standard InCHIKey:	NPADGWOASIJKSB-FQEVSTJZSA-N
Standard InCHI:	InChI=1S/C20H26O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9-11,22-23H,6-8H2,1-5H3/t20-/m0/s1
Canonical SMILES:	O=C1C=C2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO19148	Gouania tomentosa	Species	Gobiesocidae	Eukaryota	UNPD*
NPO21056	Angelica keiskei	Species	Apiaceae	Eukaryota	UNPD*
NPO21396	Spongia vermicularis	Species	Spongiidae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4	ug/ml	25440884
NPT1605	Organism	Enterococcus	Enterococcus	MIC	=	4	ug/ml	25440884

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 NPC138472 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	251
0.1-0.2	1270
0.2-0.3	1984
0.3-0.4	4994
0.4-0.5	7656
0.5-0.6	4936
0.6-0.7	6959
0.7-0.8	2538
0.8-0.85	209
0.85-0.9	70
0.9-0.95	19
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9843	High Similarity	NPC111845
0.9618	High Similarity	NPC230811
0.9538	High Similarity	NPC153088
0.937	High Similarity	NPC72667
0.9328	High Similarity	NPC471853
0.9291	High Similarity	NPC254492
0.9248	High Similarity	NPC277559
0.9225	High Similarity	NPC171460
0.9219	High Similarity	NPC69424
0.9219	High Similarity	NPC84672
0.9219	High Similarity	NPC78364
0.9219	High Similarity	NPC176130
0.9191	High Similarity	NPC248068
0.9154	High Similarity	NPC108129
0.9134	High Similarity	NPC199273
0.9104	High Similarity	NPC49911
0.9091	High Similarity	NPC4170
0.9084	High Similarity	NPC291001
0.9058	High Similarity	NPC309169
0.9058	High Similarity	NPC196941
0.903	High Similarity	NPC7464
0.9	High Similarity	NPC96024
0.8976	High Similarity	NPC282577
0.8955	High Similarity	NPC258502
0.8939	High Similarity	NPC471851
0.8931	High Similarity	NPC303910
0.8931	High Similarity	NPC276238
0.8913	High Similarity	NPC184935
0.8905	High Similarity	NPC476534
0.8898	High Similarity	NPC154696
0.8897	High Similarity	NPC473479
0.8897	High Similarity	NPC5014
0.8897	High Similarity	NPC289358
0.8897	High Similarity	NPC50615
0.8897	High Similarity	NPC28592
0.8897	High Similarity	NPC473779
0.8897	High Similarity	NPC469857
0.8897	High Similarity	NPC477849
0.8897	High Similarity	NPC149773
0.8897	High Similarity	NPC51531
0.8897	High Similarity	NPC91887
0.8897	High Similarity	NPC23667
0.8897	High Similarity	NPC165191
0.8897	High Similarity	NPC46242
0.8897	High Similarity	NPC297797
0.8897	High Similarity	NPC114333
0.8897	High Similarity	NPC157284
0.8897	High Similarity	NPC42384
0.8897	High Similarity	NPC245760
0.8881	High Similarity	NPC293454
0.8881	High Similarity	NPC202225
0.8865	High Similarity	NPC52692
0.8855	High Similarity	NPC3009
0.8832	High Similarity	NPC294330
0.8806	High Similarity	NPC78307
0.8806	High Similarity	NPC477139
0.8769	High Similarity	NPC123506
0.8768	High Similarity	NPC473527
0.8759	High Similarity	NPC469681
0.8759	High Similarity	NPC61398
0.8759	High Similarity	NPC471974
0.8759	High Similarity	NPC416
0.8759	High Similarity	NPC469680
0.8723	High Similarity	NPC258856
0.8723	High Similarity	NPC225351
0.8722	High Similarity	NPC117609
0.8712	High Similarity	NPC234175
0.8686	High Similarity	NPC475957
0.8672	High Similarity	NPC259703
0.8672	High Similarity	NPC32322
0.8667	High Similarity	NPC294226
0.8643	High Similarity	NPC471972
0.8643	High Similarity	NPC471971
0.8643	High Similarity	NPC469855
0.8643	High Similarity	NPC30846
0.8633	High Similarity	NPC470035
0.8601	High Similarity	NPC10842
0.8592	High Similarity	NPC470038
0.8592	High Similarity	NPC75295
0.8582	High Similarity	NPC199936
0.8551	High Similarity	NPC264022
0.8551	High Similarity	NPC36868
0.855	High Similarity	NPC15127
0.8521	High Similarity	NPC145301
0.8521	High Similarity	NPC8493
0.8521	High Similarity	NPC144247
0.8521	High Similarity	NPC469856
0.8521	High Similarity	NPC294679
0.8521	High Similarity	NPC469375
0.8521	High Similarity	NPC469854
0.8511	High Similarity	NPC11314
0.8507	High Similarity	NPC117899
0.8496	Intermediate Similarity	NPC324209
0.8485	Intermediate Similarity	NPC137750
0.8478	Intermediate Similarity	NPC471670
0.8478	Intermediate Similarity	NPC474311
0.8473	Intermediate Similarity	NPC275145
0.8473	Intermediate Similarity	NPC273683
0.8467	Intermediate Similarity	NPC50924
0.844	Intermediate Similarity	NPC92079
0.8433	Intermediate Similarity	NPC193203
0.8425	Intermediate Similarity	NPC48949
0.8421	Intermediate Similarity	NPC71610
0.8421	Intermediate Similarity	NPC15837
0.8417	Intermediate Similarity	NPC53001
0.8409	Intermediate Similarity	NPC181334
0.8403	Intermediate Similarity	NPC273798
0.8403	Intermediate Similarity	NPC471970
0.8397	Intermediate Similarity	NPC176208
0.8394	Intermediate Similarity	NPC114183
0.8382	Intermediate Similarity	NPC18798
0.8382	Intermediate Similarity	NPC239134
0.8382	Intermediate Similarity	NPC17083
0.8382	Intermediate Similarity	NPC243305
0.838	Intermediate Similarity	NPC192597
0.838	Intermediate Similarity	NPC176030
0.838	Intermediate Similarity	NPC169214
0.838	Intermediate Similarity	NPC141817
0.838	Intermediate Similarity	NPC229218
0.8367	Intermediate Similarity	NPC144283
0.8359	Intermediate Similarity	NPC150919
0.8358	Intermediate Similarity	NPC19432
0.8357	Intermediate Similarity	NPC206207
0.8357	Intermediate Similarity	NPC87723
0.8357	Intermediate Similarity	NPC141368
0.8356	Intermediate Similarity	NPC142654
0.8333	Intermediate Similarity	NPC12070
0.8333	Intermediate Similarity	NPC270899
0.8333	Intermediate Similarity	NPC471187
0.8321	Intermediate Similarity	NPC58685
0.8321	Intermediate Similarity	NPC120545
0.8321	Intermediate Similarity	NPC162935
0.8321	Intermediate Similarity	NPC249340
0.8299	Intermediate Similarity	NPC470037
0.8296	Intermediate Similarity	NPC48248
0.8296	Intermediate Similarity	NPC229894
0.8288	Intermediate Similarity	NPC132810
0.8288	Intermediate Similarity	NPC264229
0.8288	Intermediate Similarity	NPC46549
0.8286	Intermediate Similarity	NPC147418
0.8286	Intermediate Similarity	NPC290030
0.8273	Intermediate Similarity	NPC249272
0.8273	Intermediate Similarity	NPC43353
0.8273	Intermediate Similarity	NPC283088
0.8271	Intermediate Similarity	NPC142956
0.8264	Intermediate Similarity	NPC126707
0.8261	Intermediate Similarity	NPC59459
0.8261	Intermediate Similarity	NPC53896
0.8261	Intermediate Similarity	NPC474715
0.8261	Intermediate Similarity	NPC476282
0.8258	Intermediate Similarity	NPC11250
0.8258	Intermediate Similarity	NPC307174
0.8258	Intermediate Similarity	NPC91478
0.8254	Intermediate Similarity	NPC471179
0.8252	Intermediate Similarity	NPC291078
0.8248	Intermediate Similarity	NPC93015
0.8248	Intermediate Similarity	NPC476847
0.8248	Intermediate Similarity	NPC244699
0.8248	Intermediate Similarity	NPC164295
0.8244	Intermediate Similarity	NPC241001
0.8244	Intermediate Similarity	NPC190971
0.8243	Intermediate Similarity	NPC124842
0.8243	Intermediate Similarity	NPC306011
0.8243	Intermediate Similarity	NPC472838
0.8239	Intermediate Similarity	NPC169452
0.8239	Intermediate Similarity	NPC181560
0.8239	Intermediate Similarity	NPC203063
0.8235	Intermediate Similarity	NPC34414
0.8235	Intermediate Similarity	NPC146647
0.8235	Intermediate Similarity	NPC25736
0.8231	Intermediate Similarity	NPC237441
0.8227	Intermediate Similarity	NPC123714
0.8222	Intermediate Similarity	NPC471530
0.8219	Intermediate Similarity	NPC58373
0.8217	Intermediate Similarity	NPC16030
0.8214	Intermediate Similarity	NPC65005
0.8214	Intermediate Similarity	NPC194764
0.8214	Intermediate Similarity	NPC264112
0.8214	Intermediate Similarity	NPC315275
0.8214	Intermediate Similarity	NPC472308
0.8207	Intermediate Similarity	NPC68441
0.8207	Intermediate Similarity	NPC84786
0.8194	Intermediate Similarity	NPC100242
0.8189	Intermediate Similarity	NPC317869
0.8188	Intermediate Similarity	NPC165612
0.8188	Intermediate Similarity	NPC164912
0.8175	Intermediate Similarity	NPC55949
0.8175	Intermediate Similarity	NPC253488
0.8169	Intermediate Similarity	NPC472903
0.8169	Intermediate Similarity	NPC242994
0.8169	Intermediate Similarity	NPC138099
0.8156	Intermediate Similarity	NPC471905
0.8156	Intermediate Similarity	NPC471152
0.8151	Intermediate Similarity	NPC136878
0.8151	Intermediate Similarity	NPC191899
0.8151	Intermediate Similarity	NPC58752
0.8151	Intermediate Similarity	NPC474991
0.8151	Intermediate Similarity	NPC476535
0.8151	Intermediate Similarity	NPC246229
0.8148	Intermediate Similarity	NPC3224

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC138472 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	293
0.1-0.2	984
0.2-0.3	1284
0.3-0.4	2625
0.4-0.5	2225
0.5-0.6	1198
0.6-0.7	474
0.7-0.8	73
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8231	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.8168	Intermediate Similarity	NPD2932	Approved
0.8085	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD3019	Approved
0.7931	Intermediate Similarity	NPD8166	Discontinued
0.7929	Intermediate Similarity	NPD943	Approved
0.781	Intermediate Similarity	NPD1470	Approved
0.7778	Intermediate Similarity	NPD1201	Approved
0.7727	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD5406	Approved
0.7655	Intermediate Similarity	NPD5404	Approved
0.7655	Intermediate Similarity	NPD5405	Approved
0.7655	Intermediate Similarity	NPD5408	Approved
0.7651	Intermediate Similarity	NPD7390	Discontinued
0.7584	Intermediate Similarity	NPD3300	Phase 2
0.7576	Intermediate Similarity	NPD5951	Approved
0.7568	Intermediate Similarity	NPD7003	Approved
0.7462	Intermediate Similarity	NPD3022	Approved
0.7462	Intermediate Similarity	NPD3021	Approved
0.7445	Intermediate Similarity	NPD3023	Approved
0.7445	Intermediate Similarity	NPD3026	Approved
0.7426	Intermediate Similarity	NPD3025	Approved
0.7426	Intermediate Similarity	NPD3024	Approved
0.7407	Intermediate Similarity	NPD7473	Discontinued
0.7403	Intermediate Similarity	NPD7458	Discontinued
0.7372	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD2346	Discontinued
0.7347	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD9269	Phase 2
0.7338	Intermediate Similarity	NPD3972	Approved
0.7329	Intermediate Similarity	NPD6232	Discontinued
0.7325	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD9494	Approved
0.7293	Intermediate Similarity	NPD7635	Approved
0.7241	Intermediate Similarity	NPD6663	Approved
0.7203	Intermediate Similarity	NPD5736	Approved
0.7183	Intermediate Similarity	NPD1164	Approved
0.7181	Intermediate Similarity	NPD6099	Approved
0.7181	Intermediate Similarity	NPD6100	Approved
0.7176	Intermediate Similarity	NPD2342	Discontinued
0.7143	Intermediate Similarity	NPD3092	Approved
0.7143	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD230	Phase 1
0.7121	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD2799	Discontinued
0.7113	Intermediate Similarity	NPD1283	Approved
0.7107	Intermediate Similarity	NPD2801	Approved
0.7105	Intermediate Similarity	NPD4628	Phase 3
0.7101	Intermediate Similarity	NPD3091	Approved
0.7101	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD4878	Approved
0.7078	Intermediate Similarity	NPD1511	Approved
0.7075	Intermediate Similarity	NPD3620	Phase 2
0.7075	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD3226	Approved
0.7067	Intermediate Similarity	NPD2935	Discontinued
0.7063	Intermediate Similarity	NPD1809	Phase 2
0.7055	Intermediate Similarity	NPD3764	Approved
0.705	Intermediate Similarity	NPD9268	Approved
0.705	Intermediate Similarity	NPD1651	Approved
0.7044	Intermediate Similarity	NPD1934	Approved
0.7042	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD2533	Approved
0.7032	Intermediate Similarity	NPD2532	Approved
0.7032	Intermediate Similarity	NPD2534	Approved
0.702	Intermediate Similarity	NPD2344	Approved
0.7019	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD3882	Suspended
0.7014	Intermediate Similarity	NPD2798	Approved
0.7008	Intermediate Similarity	NPD3495	Discontinued
0.7006	Intermediate Similarity	NPD5844	Phase 1
0.7	Intermediate Similarity	NPD4059	Approved
0.7	Intermediate Similarity	NPD4626	Approved
0.7	Intermediate Similarity	NPD1465	Phase 2
0.6993	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD1512	Approved
0.6987	Remote Similarity	NPD6273	Approved
0.6986	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.698	Remote Similarity	NPD1607	Approved
0.6963	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD3094	Phase 2
0.694	Remote Similarity	NPD4750	Phase 3
0.6928	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2800	Approved
0.6923	Remote Similarity	NPD1755	Approved
0.6918	Remote Similarity	NPD7028	Phase 2
0.6917	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7610	Discontinued
0.6901	Remote Similarity	NPD1281	Approved
0.6899	Remote Similarity	NPD3020	Approved
0.6894	Remote Similarity	NPD7819	Suspended
0.6883	Remote Similarity	NPD3750	Approved
0.6879	Remote Similarity	NPD8150	Discontinued
0.6875	Remote Similarity	NPD288	Approved
0.6875	Remote Similarity	NPD1876	Approved
0.6871	Remote Similarity	NPD7008	Discontinued
0.687	Remote Similarity	NPD1929	Approved
0.687	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.687	Remote Similarity	NPD1930	Approved
0.6867	Remote Similarity	NPD6651	Approved
0.6863	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD4208	Discontinued
0.6848	Remote Similarity	NPD6959	Discontinued
0.6846	Remote Similarity	NPD1240	Approved
0.6839	Remote Similarity	NPD2309	Approved
0.6839	Remote Similarity	NPD6190	Approved
0.6824	Remote Similarity	NPD2313	Discontinued
0.6815	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD4380	Phase 2
0.6797	Remote Similarity	NPD844	Approved
0.6788	Remote Similarity	NPD5494	Approved
0.6779	Remote Similarity	NPD8032	Phase 2
0.6776	Remote Similarity	NPD1510	Phase 2
0.6772	Remote Similarity	NPD845	Approved
0.6769	Remote Similarity	NPD2066	Phase 3
0.6761	Remote Similarity	NPD3095	Discontinued
0.6748	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD5977	Approved
0.6748	Remote Similarity	NPD5978	Approved
0.6746	Remote Similarity	NPD3818	Discontinued
0.6738	Remote Similarity	NPD9545	Approved
0.6738	Remote Similarity	NPD7009	Phase 2
0.6733	Remote Similarity	NPD4060	Phase 1
0.6731	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD6234	Discontinued
0.6726	Remote Similarity	NPD6166	Phase 2
0.6726	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD6599	Discontinued
0.6691	Remote Similarity	NPD2629	Approved
0.669	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.669	Remote Similarity	NPD5691	Approved
0.6688	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD7236	Approved
0.6686	Remote Similarity	NPD5027	Approved
0.6686	Remote Similarity	NPD5029	Approved
0.6686	Remote Similarity	NPD5031	Approved
0.6667	Remote Similarity	NPD2859	Approved
0.6667	Remote Similarity	NPD7075	Discontinued
0.6667	Remote Similarity	NPD2860	Approved
0.6667	Remote Similarity	NPD258	Approved
0.6667	Remote Similarity	NPD257	Approved
0.6647	Remote Similarity	NPD36	Approved
0.6647	Remote Similarity	NPD5034	Approved
0.6647	Remote Similarity	NPD4954	Approved
0.6647	Remote Similarity	NPD5026	Approved
0.6647	Remote Similarity	NPD5028	Approved
0.6647	Remote Similarity	NPD4955	Approved
0.6646	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD3455	Phase 2
0.6646	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD4097	Suspended
0.6643	Remote Similarity	NPD1751	Approved
0.6643	Remote Similarity	NPD2286	Discontinued
0.6628	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD37	Approved
0.6623	Remote Similarity	NPD2979	Phase 3
0.6619	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD9266	Approved
0.6618	Remote Similarity	NPD74	Approved
0.6608	Remote Similarity	NPD6020	Phase 2
0.66	Remote Similarity	NPD3268	Approved
0.6599	Remote Similarity	NPD2797	Approved
0.6597	Remote Similarity	NPD4879	Approved
0.6596	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD9493	Approved
0.6594	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.659	Remote Similarity	NPD5030	Phase 2
0.6589	Remote Similarity	NPD2933	Approved
0.6589	Remote Similarity	NPD2934	Approved
0.6585	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD7239	Suspended
0.6581	Remote Similarity	NPD1471	Phase 3
0.6579	Remote Similarity	NPD447	Suspended
0.6577	Remote Similarity	NPD4207	Discontinued
0.6573	Remote Similarity	NPD4093	Discontinued
0.657	Remote Similarity	NPD7074	Phase 3
0.6567	Remote Similarity	NPD1237	Approved
0.6564	Remote Similarity	NPD6873	Phase 2
0.6561	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD4110	Phase 3
0.6558	Remote Similarity	NPD4308	Phase 3
0.6558	Remote Similarity	NPD3748	Approved
0.6549	Remote Similarity	NPD5536	Phase 2
0.6548	Remote Similarity	NPD8127	Discontinued
0.6545	Remote Similarity	NPD3817	Phase 2
0.6544	Remote Similarity	NPD9267	Approved
0.6544	Remote Similarity	NPD9264	Approved
0.6544	Remote Similarity	NPD9263	Approved
0.6541	Remote Similarity	NPD2421	Approved
0.6541	Remote Similarity	NPD2420	Approved

Structure

CID138472 OpenBabel06191715492D 23 25 0 0 1 0 0 0 0 0999 V2000 2.5981 -1.5000 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 -1.2321 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 3.8660 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 -2.5981 1.5000 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 -1.7321 1.0000 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 0.0000 3.0000 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 1.7321 -0.0000 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 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 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 21 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11723174
ChEMBL	CHEMBL497254
ZINC

Physicochemical Properties

Molecular Weight:	314.19
ALogP:	0.5772
MLogP:	3.33
XLogP:	4.488
# Rotatable Bonds:	8
Polar Surface Area:	57.53
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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