NPASS Natural Product

Natural Product: NPC106895

Natural Product ID:	NPC106895
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C33H36O12
Standard InCHIKey:	QJAJUHALIDUBKY-KWCKHUKPSA-N
Standard InCHI:	InChI=1S/C33H36O12/c1-18(34)41-17-32-26(43-28(38)20-12-8-6-9-13-20)22(42-19(2)35)16-31(5,40)33(32)25(37)23(30(3,4)45-33)24(36)27(32)44-29(39)21-14-10-7-11-15-21/h6-15,22-23,25-27,37,40H,16-17H2,1-5H3/t22-,23+,25+,26-,27+,31-,32-,33-/m0/s1
Canonical SMILES:	CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@H](C(=O)[C@H]1OC(=O)c1ccccc1)[C@H]3O)(C)C)(C)O
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
Others	5

Activity Type	# Activity
Cell Line	2
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT886	Cell Line	NIH3T3	Mus musculus	Ki	=	3967	nM	24033131
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	18183025
NPT2	Others	Unspecified		Activity	=	81.6	%	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	100	%	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	53.2	%	19738013
NPT2	Others	Unspecified		Activity	=	11.2	%	19388705

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 NPC106895 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	241
0.1-0.2	860
0.2-0.3	1764
0.3-0.4	3104
0.4-0.5	5681
0.5-0.6	7863
0.6-0.7	7791
0.7-0.8	3117
0.8-0.85	222
0.85-0.9	97
0.9-0.95	108
0.95-1	41

Similarity Score	Similarity Level	Natural Product ID
0.9931	High Similarity	NPC282239
0.9796	High Similarity	NPC472393
0.973	High Similarity	NPC471102
0.9728	High Similarity	NPC217091
0.9724	High Similarity	NPC471103
0.9724	High Similarity	NPC51602
0.966	High Similarity	NPC228204
0.966	High Similarity	NPC26033
0.9655	High Similarity	NPC473214
0.9655	High Similarity	NPC254558
0.9655	High Similarity	NPC470245
0.9655	High Similarity	NPC7095
0.9592	High Similarity	NPC472030
0.9592	High Similarity	NPC304876
0.9592	High Similarity	NPC1173
0.9592	High Similarity	NPC472022
0.9592	High Similarity	NPC257213
0.9592	High Similarity	NPC265395
0.9592	High Similarity	NPC472005
0.9592	High Similarity	NPC237549
0.9592	High Similarity	NPC256142
0.9592	High Similarity	NPC158333
0.9592	High Similarity	NPC242262
0.9592	High Similarity	NPC473414
0.9592	High Similarity	NPC249471
0.9589	High Similarity	NPC470153
0.9586	High Similarity	NPC476975
0.9586	High Similarity	NPC81698
0.9586	High Similarity	NPC60509
0.9586	High Similarity	NPC250046
0.9586	High Similarity	NPC473215
0.9527	High Similarity	NPC472549
0.9527	High Similarity	NPC112523
0.9527	High Similarity	NPC114410
0.9527	High Similarity	NPC473670
0.9527	High Similarity	NPC21410
0.9524	High Similarity	NPC477905
0.9521	High Similarity	NPC198455
0.9521	High Similarity	NPC165260
0.9521	High Similarity	NPC112216
0.9521	High Similarity	NPC161239
0.9459	High Similarity	NPC77719
0.94	High Similarity	NPC469771
0.9392	High Similarity	NPC472548
0.9379	High Similarity	NPC29704
0.9379	High Similarity	NPC177940
0.9379	High Similarity	NPC184817
0.9379	High Similarity	NPC472568
0.9379	High Similarity	NPC471100
0.9379	High Similarity	NPC200471
0.9379	High Similarity	NPC158663
0.9379	High Similarity	NPC470157
0.9379	High Similarity	NPC471104
0.9379	High Similarity	NPC472571
0.9379	High Similarity	NPC469349
0.9379	High Similarity	NPC473088
0.9379	High Similarity	NPC127857
0.9379	High Similarity	NPC472575
0.9379	High Similarity	NPC476973
0.9379	High Similarity	NPC174982
0.9379	High Similarity	NPC171525
0.9379	High Similarity	NPC472572
0.9379	High Similarity	NPC471107
0.9379	High Similarity	NPC470159
0.9379	High Similarity	NPC70403
0.9379	High Similarity	NPC96903
0.9324	High Similarity	NPC306799
0.9324	High Similarity	NPC101043
0.931	High Similarity	NPC188865
0.931	High Similarity	NPC95810
0.931	High Similarity	NPC475759
0.931	High Similarity	NPC476974
0.931	High Similarity	NPC163719
0.931	High Similarity	NPC125106
0.931	High Similarity	NPC472573
0.931	High Similarity	NPC25768
0.931	High Similarity	NPC475122
0.931	High Similarity	NPC470231
0.931	High Similarity	NPC95265
0.931	High Similarity	NPC472569
0.931	High Similarity	NPC470152
0.931	High Similarity	NPC57628
0.931	High Similarity	NPC472570
0.931	High Similarity	NPC70716
0.931	High Similarity	NPC11685
0.931	High Similarity	NPC241951
0.9241	High Similarity	NPC163087
0.92	High Similarity	NPC219419
0.9189	High Similarity	NPC92293
0.9189	High Similarity	NPC301556
0.9189	High Similarity	NPC471101
0.9189	High Similarity	NPC266265
0.9189	High Similarity	NPC270590
0.9172	High Similarity	NPC182869
0.9139	High Similarity	NPC259144
0.9139	High Similarity	NPC155329
0.9139	High Similarity	NPC114357
0.9122	High Similarity	NPC281717
0.9116	High Similarity	NPC301946
0.9116	High Similarity	NPC472556
0.9116	High Similarity	NPC277053
0.9103	High Similarity	NPC472576
0.9103	High Similarity	NPC27377
0.9103	High Similarity	NPC97947
0.9103	High Similarity	NPC87448
0.9103	High Similarity	NPC41481
0.9103	High Similarity	NPC16912
0.9103	High Similarity	NPC291599
0.9103	High Similarity	NPC118080
0.9097	High Similarity	NPC66193
0.9085	High Similarity	NPC469399
0.9073	High Similarity	NPC229545
0.9073	High Similarity	NPC11588
0.9073	High Similarity	NPC134685
0.9073	High Similarity	NPC248265
0.9054	High Similarity	NPC474935
0.9051	High Similarity	NPC477473
0.9051	High Similarity	NPC477466
0.9051	High Similarity	NPC477471
0.9051	High Similarity	NPC477469
0.9048	High Similarity	NPC471912
0.9048	High Similarity	NPC80895
0.9038	High Similarity	NPC471134
0.9034	High Similarity	NPC97667
0.9034	High Similarity	NPC43241
0.9034	High Similarity	NPC473758
0.9034	High Similarity	NPC171207
0.9034	High Similarity	NPC90614
0.9034	High Similarity	NPC473081
0.9034	High Similarity	NPC100913
0.9034	High Similarity	NPC476094
0.9034	High Similarity	NPC473085
0.9034	High Similarity	NPC184747
0.9034	High Similarity	NPC4341
0.9034	High Similarity	NPC48017
0.9034	High Similarity	NPC275592
0.9034	High Similarity	NPC473112
0.9034	High Similarity	NPC473613
0.9034	High Similarity	NPC200592
0.9034	High Similarity	NPC147880
0.9034	High Similarity	NPC473060
0.9034	High Similarity	NPC473109
0.9034	High Similarity	NPC211137
0.902	High Similarity	NPC469417
0.9013	High Similarity	NPC473611
0.9013	High Similarity	NPC132599
0.9013	High Similarity	NPC473632
0.9013	High Similarity	NPC469730
0.9	High Similarity	NPC91730
0.8987	High Similarity	NPC102465
0.8981	High Similarity	NPC61891
0.8974	High Similarity	NPC150893
0.8974	High Similarity	NPC329960
0.8974	High Similarity	NPC295408
0.8968	High Similarity	NPC476077
0.8966	High Similarity	NPC214550
0.8966	High Similarity	NPC210591
0.8966	High Similarity	NPC475652
0.8954	High Similarity	NPC11410
0.894	High Similarity	NPC197037
0.8926	High Similarity	NPC477737
0.8917	High Similarity	NPC471493
0.8912	High Similarity	NPC472546
0.891	High Similarity	NPC55744
0.8897	High Similarity	NPC283375
0.8897	High Similarity	NPC183122
0.8889	High Similarity	NPC251139
0.8868	High Similarity	NPC40138
0.8867	High Similarity	NPC217918
0.8851	High Similarity	NPC191082
0.8851	High Similarity	NPC475429
0.8851	High Similarity	NPC139067
0.8851	High Similarity	NPC477894
0.8851	High Similarity	NPC270498
0.8851	High Similarity	NPC147217
0.8851	High Similarity	NPC473673
0.8851	High Similarity	NPC177340
0.8851	High Similarity	NPC246480
0.8844	High Similarity	NPC224491
0.8824	High Similarity	NPC133430
0.8824	High Similarity	NPC469477
0.88	High Similarity	NPC473602
0.88	High Similarity	NPC475552
0.8792	High Similarity	NPC51314
0.8792	High Similarity	NPC67777
0.879	High Similarity	NPC43304
0.879	High Similarity	NPC477190
0.879	High Similarity	NPC477188
0.879	High Similarity	NPC275477
0.8784	High Similarity	NPC34012
0.8776	High Similarity	NPC183270
0.8776	High Similarity	NPC477904
0.8776	High Similarity	NPC472547
0.8774	High Similarity	NPC477735
0.8765	High Similarity	NPC469421
0.8759	High Similarity	NPC291638
0.8759	High Similarity	NPC472577
0.8759	High Similarity	NPC17877
0.8759	High Similarity	NPC66761
0.8759	High Similarity	NPC195647

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC106895 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	246
0.1-0.2	730
0.2-0.3	1458
0.3-0.4	2610
0.4-0.5	2409
0.5-0.6	1170
0.6-0.7	437
0.7-0.8	91
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8415	Intermediate Similarity	NPD7799	Discontinued
0.8393	Intermediate Similarity	NPD8407	Phase 2
0.8366	Intermediate Similarity	NPD7236	Approved
0.8323	Intermediate Similarity	NPD8368	Discontinued
0.8304	Intermediate Similarity	NPD8435	Approved
0.8294	Intermediate Similarity	NPD8434	Phase 2
0.8217	Intermediate Similarity	NPD7239	Suspended
0.8198	Intermediate Similarity	NPD8361	Approved
0.8198	Intermediate Similarity	NPD8360	Approved
0.8125	Intermediate Similarity	NPD8485	Approved
0.7989	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD8150	Discontinued
0.7824	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD7057	Phase 3
0.7758	Intermediate Similarity	NPD7058	Phase 2
0.761	Intermediate Similarity	NPD6190	Approved
0.7582	Intermediate Similarity	NPD7961	Discontinued
0.7566	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7075	Discontinued
0.7455	Intermediate Similarity	NPD6599	Discontinued
0.7435	Intermediate Similarity	NPD8462	Phase 1
0.7433	Intermediate Similarity	NPD8319	Approved
0.7433	Intermediate Similarity	NPD8320	Phase 1
0.7391	Intermediate Similarity	NPD7700	Phase 2
0.7391	Intermediate Similarity	NPD7699	Phase 2
0.7381	Intermediate Similarity	NPD5402	Approved
0.738	Intermediate Similarity	NPD7435	Discontinued
0.7365	Intermediate Similarity	NPD6801	Discontinued
0.7329	Intermediate Similarity	NPD4628	Phase 3
0.7322	Intermediate Similarity	NPD6534	Approved
0.7322	Intermediate Similarity	NPD6535	Approved
0.7321	Intermediate Similarity	NPD7819	Suspended
0.7303	Intermediate Similarity	NPD8313	Approved
0.7303	Intermediate Similarity	NPD8312	Approved
0.7299	Intermediate Similarity	NPD7473	Discontinued
0.7293	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3817	Phase 2
0.7267	Intermediate Similarity	NPD8127	Discontinued
0.726	Intermediate Similarity	NPD4198	Discontinued
0.7246	Intermediate Similarity	NPD4380	Phase 2
0.724	Intermediate Similarity	NPD7874	Approved
0.724	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD7008	Discontinued
0.7225	Intermediate Similarity	NPD3787	Discontinued
0.7222	Intermediate Similarity	NPD8166	Discontinued
0.7216	Intermediate Similarity	NPD5844	Phase 1
0.7216	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD5494	Approved
0.7195	Intermediate Similarity	NPD6799	Approved
0.7194	Intermediate Similarity	NPD8404	Phase 2
0.7192	Intermediate Similarity	NPD2629	Approved
0.7186	Intermediate Similarity	NPD7458	Discontinued
0.7169	Intermediate Similarity	NPD5403	Approved
0.7159	Intermediate Similarity	NPD3751	Discontinued
0.7152	Intermediate Similarity	NPD5401	Approved
0.7151	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6166	Phase 2
0.7135	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD3882	Suspended
0.7128	Intermediate Similarity	NPD6778	Approved
0.7128	Intermediate Similarity	NPD6780	Approved
0.7128	Intermediate Similarity	NPD6776	Approved
0.7128	Intermediate Similarity	NPD6782	Approved
0.7128	Intermediate Similarity	NPD6781	Approved
0.7128	Intermediate Similarity	NPD6777	Approved
0.7128	Intermediate Similarity	NPD6779	Approved
0.7126	Intermediate Similarity	NPD6232	Discontinued
0.7118	Intermediate Similarity	NPD5761	Phase 2
0.7118	Intermediate Similarity	NPD5760	Phase 2
0.7108	Intermediate Similarity	NPD6273	Approved
0.7105	Intermediate Similarity	NPD7696	Phase 3
0.7105	Intermediate Similarity	NPD7697	Approved
0.7105	Intermediate Similarity	NPD7698	Approved
0.7095	Intermediate Similarity	NPD6764	Approved
0.7095	Intermediate Similarity	NPD6765	Approved
0.7076	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD3764	Approved
0.7068	Intermediate Similarity	NPD7871	Phase 2
0.7068	Intermediate Similarity	NPD7870	Phase 2
0.7062	Intermediate Similarity	NPD3818	Discontinued
0.7059	Intermediate Similarity	NPD37	Approved
0.7056	Intermediate Similarity	NPD7808	Phase 3
0.7047	Intermediate Similarity	NPD7701	Phase 2
0.7035	Intermediate Similarity	NPD4965	Approved
0.7035	Intermediate Similarity	NPD4966	Approved
0.7035	Intermediate Similarity	NPD4967	Phase 2
0.7032	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD7801	Approved
0.7	Intermediate Similarity	NPD7411	Suspended
0.7	Intermediate Similarity	NPD7741	Discontinued
0.7	Intermediate Similarity	NPD7685	Pre-registration
0.7	Intermediate Similarity	NPD7251	Discontinued
0.6994	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD3226	Approved
0.6966	Remote Similarity	NPD7228	Approved
0.6954	Remote Similarity	NPD6234	Discontinued
0.6949	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD2532	Approved
0.6946	Remote Similarity	NPD2533	Approved
0.6946	Remote Similarity	NPD2534	Approved
0.6946	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6797	Phase 2
0.694	Remote Similarity	NPD6784	Approved
0.694	Remote Similarity	NPD6785	Approved
0.6936	Remote Similarity	NPD7768	Phase 2
0.6933	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7497	Discontinued
0.6919	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD5126	Approved
0.6908	Remote Similarity	NPD5125	Phase 3
0.6908	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD6559	Discontinued
0.6897	Remote Similarity	NPD3749	Approved
0.6893	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD7074	Phase 3
0.6881	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6959	Discontinued
0.6864	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.686	Remote Similarity	NPD1934	Approved
0.6848	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD5951	Approved
0.6846	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD8151	Discontinued
0.6833	Remote Similarity	NPD7054	Approved
0.6832	Remote Similarity	NPD6355	Discontinued
0.6829	Remote Similarity	NPD2346	Discontinued
0.6821	Remote Similarity	NPD8455	Phase 2
0.6821	Remote Similarity	NPD2801	Approved
0.6813	Remote Similarity	NPD7240	Approved
0.6809	Remote Similarity	NPD6212	Phase 3
0.6809	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD6213	Phase 3
0.6807	Remote Similarity	NPD7003	Approved
0.6796	Remote Similarity	NPD7472	Approved
0.6789	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD6823	Phase 2
0.6784	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7199	Phase 2
0.6769	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD5406	Approved
0.6768	Remote Similarity	NPD5404	Approved
0.6768	Remote Similarity	NPD5408	Approved
0.6768	Remote Similarity	NPD5405	Approved
0.6761	Remote Similarity	NPD919	Approved
0.6753	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD230	Phase 1
0.6727	Remote Similarity	NPD1471	Phase 3
0.6712	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD7610	Discontinued
0.6708	Remote Similarity	NPD6233	Phase 2
0.6707	Remote Similarity	NPD2799	Discontinued
0.6688	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD7095	Approved
0.6686	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7390	Discontinued
0.6686	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD1247	Approved
0.6667	Remote Similarity	NPD2182	Approved
0.6667	Remote Similarity	NPD2796	Approved
0.6667	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2935	Discontinued
0.6646	Remote Similarity	NPD6798	Discontinued
0.6646	Remote Similarity	NPD2313	Discontinued
0.6645	Remote Similarity	NPD8328	Phase 3
0.6629	Remote Similarity	NPD1465	Phase 2
0.6627	Remote Similarity	NPD5762	Approved
0.6627	Remote Similarity	NPD7266	Discontinued
0.6627	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD3300	Phase 2
0.6627	Remote Similarity	NPD5763	Approved
0.6622	Remote Similarity	NPD2067	Discontinued
0.6611	Remote Similarity	NPD3926	Phase 2
0.6608	Remote Similarity	NPD1512	Approved
0.6607	Remote Similarity	NPD3750	Approved
0.6607	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD1510	Phase 2
0.6606	Remote Similarity	NPD7033	Discontinued
0.6606	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD7305	Phase 1
0.6603	Remote Similarity	NPD6287	Discontinued
0.66	Remote Similarity	NPD7783	Phase 2
0.66	Remote Similarity	NPD6858	Approved
0.66	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.66	Remote Similarity	NPD7094	Approved
0.6587	Remote Similarity	NPD1549	Phase 2
0.6587	Remote Similarity	NPD970	Clinical (unspecified phase)

Structure

NPC106895 OpenBabel07101718292D 45 49 0 0 1 0 0 0 0 0999 V2000 3.1534 -1.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -3.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 2.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4012 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 3.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -1.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2550 0.9118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5674 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4200 -0.5456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0903 0.4747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9178 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -1.2538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1830 -0.2094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7756 -0.5635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0541 -0.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -3.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 1.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -1.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 -0.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -0.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 0.7710 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 18 1 0 0 0 0 2 19 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 41 1 0 0 0 0 18 34 2 0 0 0 0 18 41 1 0 0 0 0 19 35 2 0 0 0 0 19 42 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 6 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 36 2 0 0 0 0 25 33 1 1 0 0 0 25 37 1 0 0 0 0 26 32 1 6 0 0 0 26 43 1 0 0 0 0 27 32 1 6 0 0 0 27 44 1 0 0 0 0 28 38 2 0 0 0 0 28 43 1 0 0 0 0 29 39 2 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 33 1 6 0 0 0 31 40 1 0 0 0 0 32 33 1 1 0 0 0 33 45 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11342594
ChEMBL	CHEMBL363942
ZINC

Physicochemical Properties

Molecular Weight:	624.22
ALogP:	-1.7749
MLogP:	3.77
XLogP:	5.073
# Rotatable Bonds:	18
Polar Surface Area:	171.96
# H-Bond Aceptor:	12
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	45

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