NPASS Natural Product

Natural Product: NPC470231

Natural Product ID:	NPC470231
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C36H42O9
Standard InCHIKey:	QOMIKMZNCAFYNT-ISLYRVAYSA-N
Standard InCHI:	InChI=1S/C36H42O9/c1-22-30(42-23(2)37)31(43-24(3)38)32(44-33(40)26-15-11-8-12-16-26)35(6)29(19-27-20-36(22,35)45-34(27,4)5)41-21-28(39)18-17-25-13-9-7-10-14-25/h7-18,22,27,29-32H,19-21H2,1-6H3/b18-17+
Canonical SMILES:	O=C(COC1CC2CC3(C1(C)C(OC(=O)c1ccccc1)C(OC(=O)C)C(C3C)OC(=O)C)OC2(C)C)/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
NPO33107	zinowiewia costaricensis	Species	Celastraceae	Eukaryota				PMID[15974580]

Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT886	Cell Line	NIH3T3	Mus musculus	Ki	=	2717	nM	DrugMatrix in vitro pharmacology data

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 NPC470231 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	253
0.1-0.2	991
0.2-0.3	1658
0.3-0.4	3233
0.4-0.5	6308
0.5-0.6	8072
0.6-0.7	8733
0.7-0.8	1258
0.8-0.85	180
0.85-0.9	90
0.9-0.95	88
0.95-1	25

Similarity Score	Similarity Level	Natural Product ID
0.9704	High Similarity	NPC476094
0.9704	High Similarity	NPC43241
0.9704	High Similarity	NPC473085
0.9704	High Similarity	NPC473758
0.9704	High Similarity	NPC184747
0.9704	High Similarity	NPC473112
0.9704	High Similarity	NPC473081
0.9704	High Similarity	NPC147880
0.9704	High Similarity	NPC48017
0.9704	High Similarity	NPC473613
0.9704	High Similarity	NPC473109
0.9704	High Similarity	NPC211137
0.9704	High Similarity	NPC473060
0.9704	High Similarity	NPC4341
0.9704	High Similarity	NPC200592
0.9643	High Similarity	NPC473214
0.9643	High Similarity	NPC254558
0.9643	High Similarity	NPC470245
0.963	High Similarity	NPC475652
0.963	High Similarity	NPC214550
0.963	High Similarity	NPC210591
0.9571	High Similarity	NPC476975
0.9571	High Similarity	NPC473215
0.9556	High Similarity	NPC283375
0.9556	High Similarity	NPC183122
0.9493	High Similarity	NPC147217
0.9493	High Similarity	NPC191082
0.9493	High Similarity	NPC246480
0.9493	High Similarity	NPC475429
0.9493	High Similarity	NPC473673
0.9493	High Similarity	NPC270498
0.9493	High Similarity	NPC177340
0.9493	High Similarity	NPC139067
0.9424	High Similarity	NPC95265
0.9424	High Similarity	NPC476974
0.9424	High Similarity	NPC472573
0.9424	High Similarity	NPC57628
0.9424	High Similarity	NPC25768
0.9424	High Similarity	NPC188865
0.9424	High Similarity	NPC70716
0.9424	High Similarity	NPC51314
0.9424	High Similarity	NPC67777
0.9424	High Similarity	NPC125106
0.9424	High Similarity	NPC163719
0.9424	High Similarity	NPC472569
0.9424	High Similarity	NPC472570
0.9424	High Similarity	NPC11685
0.9424	High Similarity	NPC95810
0.9407	High Similarity	NPC195647
0.9407	High Similarity	NPC291638
0.9407	High Similarity	NPC472577
0.9407	High Similarity	NPC17877
0.9407	High Similarity	NPC66761
0.9375	High Similarity	NPC282239
0.9357	High Similarity	NPC177940
0.9357	High Similarity	NPC471100
0.9357	High Similarity	NPC184817
0.9357	High Similarity	NPC472568
0.9357	High Similarity	NPC200471
0.9357	High Similarity	NPC470157
0.9357	High Similarity	NPC469349
0.9357	High Similarity	NPC473088
0.9357	High Similarity	NPC472571
0.9357	High Similarity	NPC472575
0.9357	High Similarity	NPC476973
0.9357	High Similarity	NPC471104
0.9357	High Similarity	NPC158663
0.9357	High Similarity	NPC96903
0.9357	High Similarity	NPC174982
0.9357	High Similarity	NPC472572
0.9357	High Similarity	NPC171525
0.9357	High Similarity	NPC471107
0.9357	High Similarity	NPC29704
0.9357	High Similarity	NPC470159
0.9357	High Similarity	NPC70403
0.9353	High Similarity	NPC163087
0.9333	High Similarity	NPC474608
0.931	High Similarity	NPC106895
0.9301	High Similarity	NPC470153
0.9286	High Similarity	NPC475122
0.9286	High Similarity	NPC475759
0.9286	High Similarity	NPC241951
0.9286	High Similarity	NPC470152
0.9247	High Similarity	NPC472393
0.9225	High Similarity	NPC281717
0.9209	High Similarity	NPC16912
0.9184	High Similarity	NPC471102
0.9178	High Similarity	NPC217091
0.9167	High Similarity	NPC51602
0.9161	High Similarity	NPC92293
0.9161	High Similarity	NPC270590
0.9161	High Similarity	NPC471101
0.9161	High Similarity	NPC301556
0.9161	High Similarity	NPC266265
0.9155	High Similarity	NPC474935
0.9137	High Similarity	NPC171207
0.9137	High Similarity	NPC90614
0.9137	High Similarity	NPC97667
0.9085	High Similarity	NPC472556
0.9071	High Similarity	NPC87448
0.9071	High Similarity	NPC118080
0.9071	High Similarity	NPC291599
0.9071	High Similarity	NPC27377
0.9071	High Similarity	NPC41481
0.9071	High Similarity	NPC97947
0.9071	High Similarity	NPC472576
0.9037	High Similarity	NPC147561
0.9034	High Similarity	NPC471103
0.9007	High Similarity	NPC472546
0.9	High Similarity	NPC275592
0.9	High Similarity	NPC183270
0.9	High Similarity	NPC100913
0.9	High Similarity	NPC477904
0.898	High Similarity	NPC228204
0.898	High Similarity	NPC26033
0.8966	High Similarity	NPC112216
0.8966	High Similarity	NPC7095
0.8936	High Similarity	NPC224491
0.8912	High Similarity	NPC472022
0.8912	High Similarity	NPC77719
0.8912	High Similarity	NPC304876
0.8912	High Similarity	NPC249471
0.8912	High Similarity	NPC257213
0.8912	High Similarity	NPC265395
0.8912	High Similarity	NPC472005
0.8912	High Similarity	NPC242262
0.8912	High Similarity	NPC237549
0.8912	High Similarity	NPC473414
0.8912	High Similarity	NPC256142
0.8912	High Similarity	NPC158333
0.8912	High Similarity	NPC472030
0.8912	High Similarity	NPC1173
0.8897	High Similarity	NPC81698
0.8897	High Similarity	NPC60509
0.8897	High Similarity	NPC250046
0.8889	High Similarity	NPC475552
0.8857	High Similarity	NPC475373
0.8851	High Similarity	NPC114410
0.8851	High Similarity	NPC473670
0.8851	High Similarity	NPC472549
0.8851	High Similarity	NPC21410
0.8851	High Similarity	NPC112523
0.8844	High Similarity	NPC477905
0.8836	High Similarity	NPC198455
0.8836	High Similarity	NPC31829
0.8836	High Similarity	NPC165260
0.8836	High Similarity	NPC161239
0.8819	High Similarity	NPC127857
0.8794	High Similarity	NPC472395
0.8794	High Similarity	NPC472371
0.8776	High Similarity	NPC306799
0.8776	High Similarity	NPC101043
0.8767	High Similarity	NPC473403
0.8759	High Similarity	NPC48599
0.8759	High Similarity	NPC209592
0.8759	High Similarity	NPC473602
0.8741	High Similarity	NPC34012
0.8741	High Similarity	NPC473111
0.8741	High Similarity	NPC182869
0.8741	High Similarity	NPC473110
0.8741	High Similarity	NPC473082
0.8733	High Similarity	NPC469771
0.8732	High Similarity	NPC475400
0.8732	High Similarity	NPC472547
0.8725	High Similarity	NPC473611
0.8716	High Similarity	NPC472548
0.8699	High Similarity	NPC473760
0.8684	High Similarity	NPC476077
0.8681	High Similarity	NPC91703
0.8671	High Similarity	NPC266374
0.8667	High Similarity	NPC473083
0.8667	High Similarity	NPC114927
0.8652	High Similarity	NPC472551
0.8652	High Similarity	NPC472545
0.8633	High Similarity	NPC472394
0.86	High Similarity	NPC132599
0.86	High Similarity	NPC473632
0.86	High Similarity	NPC34066
0.86	High Similarity	NPC469730
0.8592	High Similarity	NPC39549
0.8591	High Similarity	NPC469648
0.8591	High Similarity	NPC469647
0.8591	High Similarity	NPC138641
0.8591	High Similarity	NPC145649
0.8591	High Similarity	NPC283875
0.8591	High Similarity	NPC22571
0.8591	High Similarity	NPC233581
0.8582	High Similarity	NPC473216
0.8582	High Similarity	NPC473399
0.8581	High Similarity	NPC469448
0.8561	High Similarity	NPC476977
0.8552	High Similarity	NPC477894
0.8543	High Similarity	NPC70344
0.8533	High Similarity	NPC219419
0.8516	High Similarity	NPC475039
0.8516	High Similarity	NPC476035
0.8516	High Similarity	NPC14499
0.8514	High Similarity	NPC76103
0.8511	High Similarity	NPC48929
0.8506	High Similarity	NPC472574

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470231 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	799
0.2-0.3	1308
0.3-0.4	2627
0.4-0.5	2411
0.5-0.6	1317
0.6-0.7	391
0.7-0.8	47
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
0.8188	Intermediate Similarity	NPD7236	Approved
0.8039	Intermediate Similarity	NPD7239	Suspended
0.8025	Intermediate Similarity	NPD7799	Discontinued
0.7798	Intermediate Similarity	NPD8407	Phase 2
0.7758	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD8368	Discontinued
0.7724	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD8435	Approved
0.7706	Intermediate Similarity	NPD8434	Phase 2
0.7619	Intermediate Similarity	NPD7961	Discontinued
0.7616	Intermediate Similarity	NPD8361	Approved
0.7616	Intermediate Similarity	NPD8360	Approved
0.7602	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD7058	Phase 2
0.7578	Intermediate Similarity	NPD7057	Phase 3
0.7557	Intermediate Similarity	NPD8485	Approved
0.7544	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7008	Discontinued
0.733	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD8150	Discontinued
0.7299	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD8127	Discontinued
0.7286	Intermediate Similarity	NPD4198	Discontinued
0.7244	Intermediate Similarity	NPD8166	Discontinued
0.7222	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD6190	Approved
0.716	Intermediate Similarity	NPD6599	Discontinued
0.7153	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD5494	Approved
0.7125	Intermediate Similarity	NPD6273	Approved
0.7108	Intermediate Similarity	NPD7075	Discontinued
0.7099	Intermediate Similarity	NPD7458	Discontinued
0.7092	Intermediate Similarity	NPD2629	Approved
0.7091	Intermediate Similarity	NPD5402	Approved
0.7086	Intermediate Similarity	NPD3764	Approved
0.7081	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD7094	Approved
0.7071	Intermediate Similarity	NPD6858	Approved
0.7066	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6287	Discontinued
0.7051	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD5844	Phase 1
0.703	Intermediate Similarity	NPD7819	Suspended
0.7029	Intermediate Similarity	NPD2182	Approved
0.7025	Intermediate Similarity	NPD4628	Phase 3
0.7014	Intermediate Similarity	NPD7741	Discontinued
0.6988	Remote Similarity	NPD3817	Phase 2
0.6978	Remote Similarity	NPD2067	Discontinued
0.6975	Remote Similarity	NPD5403	Approved
0.6972	Remote Similarity	NPD5951	Approved
0.6972	Remote Similarity	NPD690	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6801	Discontinued
0.697	Remote Similarity	NPD37	Approved
0.6957	Remote Similarity	NPD5401	Approved
0.6946	Remote Similarity	NPD4965	Approved
0.6946	Remote Similarity	NPD4967	Phase 2
0.6946	Remote Similarity	NPD4966	Approved
0.6932	Remote Similarity	NPD8313	Approved
0.6932	Remote Similarity	NPD8312	Approved
0.6928	Remote Similarity	NPD7713	Phase 3
0.6927	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3748	Approved
0.6919	Remote Similarity	NPD7473	Discontinued
0.6918	Remote Similarity	NPD7003	Approved
0.6914	Remote Similarity	NPD6765	Approved
0.6914	Remote Similarity	NPD6764	Approved
0.6911	Remote Similarity	NPD8462	Phase 1
0.6898	Remote Similarity	NPD8320	Phase 1
0.6898	Remote Similarity	NPD8319	Approved
0.6894	Remote Similarity	NPD6799	Approved
0.6864	Remote Similarity	NPD6234	Discontinued
0.6857	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7699	Phase 2
0.6848	Remote Similarity	NPD7700	Phase 2
0.6845	Remote Similarity	NPD7768	Phase 2
0.6845	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7435	Discontinued
0.6839	Remote Similarity	NPD6355	Discontinued
0.6828	Remote Similarity	NPD7610	Discontinued
0.6818	Remote Similarity	NPD8032	Phase 2
0.6815	Remote Similarity	NPD1238	Approved
0.6803	Remote Similarity	NPD5125	Phase 3
0.6803	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD5126	Approved
0.68	Remote Similarity	NPD5667	Approved
0.6786	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7228	Approved
0.6776	Remote Similarity	NPD6535	Approved
0.6776	Remote Similarity	NPD6534	Approved
0.6772	Remote Similarity	NPD2438	Suspended
0.6765	Remote Similarity	NPD919	Approved
0.676	Remote Similarity	NPD6785	Approved
0.676	Remote Similarity	NPD6784	Approved
0.6755	Remote Similarity	NPD7497	Discontinued
0.675	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD4380	Phase 2
0.6744	Remote Similarity	NPD6232	Discontinued
0.6743	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD164	Approved
0.6726	Remote Similarity	NPD8455	Phase 2
0.6719	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD7874	Approved
0.671	Remote Similarity	NPD6233	Phase 2
0.6708	Remote Similarity	NPD3750	Approved
0.6708	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7411	Suspended
0.6705	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6691	Remote Similarity	NPD7798	Approved
0.6688	Remote Similarity	NPD7095	Approved
0.6687	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD3226	Approved
0.6684	Remote Similarity	NPD8404	Phase 2
0.6667	Remote Similarity	NPD7696	Phase 3
0.6667	Remote Similarity	NPD5408	Approved
0.6667	Remote Similarity	NPD7697	Approved
0.6667	Remote Similarity	NPD6166	Phase 2
0.6667	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3887	Approved
0.6667	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5404	Approved
0.6667	Remote Similarity	NPD7698	Approved
0.6667	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2796	Approved
0.6667	Remote Similarity	NPD5405	Approved
0.6667	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5406	Approved
0.6647	Remote Similarity	NPD3882	Suspended
0.6647	Remote Similarity	NPD3787	Discontinued
0.6645	Remote Similarity	NPD6798	Discontinued
0.6643	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD7870	Phase 2
0.6632	Remote Similarity	NPD7871	Phase 2
0.6629	Remote Similarity	NPD7240	Approved
0.6629	Remote Similarity	NPD7685	Pre-registration
0.6629	Remote Similarity	NPD6559	Discontinued
0.6627	Remote Similarity	NPD5760	Phase 2
0.6627	Remote Similarity	NPD5761	Phase 2
0.6625	Remote Similarity	NPD2346	Discontinued
0.6625	Remote Similarity	NPD1471	Phase 3
0.6625	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD6832	Phase 2
0.6603	Remote Similarity	NPD6663	Approved
0.6596	Remote Similarity	NPD6779	Approved
0.6596	Remote Similarity	NPD6782	Approved
0.6596	Remote Similarity	NPD6780	Approved
0.6596	Remote Similarity	NPD6776	Approved
0.6596	Remote Similarity	NPD6781	Approved
0.6596	Remote Similarity	NPD6778	Approved
0.6596	Remote Similarity	NPD6777	Approved
0.6592	Remote Similarity	NPD7808	Phase 3
0.6592	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD3751	Discontinued
0.659	Remote Similarity	NPD1247	Approved
0.659	Remote Similarity	NPD6959	Discontinued
0.6585	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD2935	Discontinued
0.6561	Remote Similarity	NPD2979	Phase 3
0.6558	Remote Similarity	NPD5736	Approved
0.6556	Remote Similarity	NPD3972	Approved
0.6547	Remote Similarity	NPD1929	Approved
0.6547	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD1930	Approved
0.6545	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD2533	Approved
0.6545	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD2534	Approved
0.6545	Remote Similarity	NPD2532	Approved
0.6541	Remote Similarity	NPD7097	Phase 1
0.6536	Remote Similarity	NPD7251	Discontinued
0.6529	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD7701	Phase 2
0.6522	Remote Similarity	NPD5763	Approved
0.6522	Remote Similarity	NPD7266	Discontinued
0.6522	Remote Similarity	NPD5762	Approved
0.6514	Remote Similarity	NPD3926	Phase 2
0.6513	Remote Similarity	NPD7801	Approved
0.6512	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD3749	Approved
0.65	Remote Similarity	NPD1237	Approved
0.65	Remote Similarity	NPD2799	Discontinued
0.6497	Remote Similarity	NPD7715	Approved
0.6497	Remote Similarity	NPD7714	Approved
0.6497	Remote Similarity	NPD3818	Discontinued
0.6494	Remote Similarity	NPD7199	Phase 2
0.648	Remote Similarity	NPD6797	Phase 2
0.6471	Remote Similarity	NPD1934	Approved
0.6471	Remote Similarity	NPD1876	Approved
0.6467	Remote Similarity	NPD920	Approved
0.6458	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6456	Remote Similarity	NPD4307	Phase 2

Structure

NPC470231 OpenBabel07101718292D 45 49 0 0 1 0 0 0 0 0999 V2000 -2.3970 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -1.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 3.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 4.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 3.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -1.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.0603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2630 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -1.6065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8083 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.3234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5310 0.6598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9074 1.0198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2837 0.6598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5823 2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -0.0603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9074 -0.4204 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1291 1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 2.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 1.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 2.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 0.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 2.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 1.1598 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 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 20 36 1 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 22 30 1 0 0 0 0 22 36 1 0 0 0 0 23 37 2 0 0 0 0 23 42 1 0 0 0 0 24 38 2 0 0 0 0 24 43 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 39 2 0 0 0 0 29 35 1 0 0 0 0 29 41 1 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 31 32 1 0 0 0 0 31 43 1 0 0 0 0 32 35 1 0 0 0 0 32 44 1 0 0 0 0 33 40 2 0 0 0 0 33 44 1 0 0 0 0 34 45 1 0 0 0 0 35 36 1 0 0 0 0 36 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44398534
ChEMBL	CHEMBL189932
ZINC

Physicochemical Properties

Molecular Weight:	618.28
ALogP:	-0.1411
MLogP:	4.43
XLogP:	8.953
# Rotatable Bonds:	18
Polar Surface Area:	114.43
# H-Bond Aceptor:	9
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	45

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