NPASS Natural Product

Natural Product: NPC219180

Natural Product ID:	NPC219180
Common Name:	Oleanolate 3Beta-O-Beta-D-Glucopyranosyl-(1->4)-Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside
IUPAC Name:	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C52H84O20
Standard InCHIKey:	SQMQSLVVHZAFKJ-RQZRKUQTSA-N
Standard InCHI:	InChI=1S/C52H84O20/c1-23-32(55)40(71-42-37(60)35(58)28(22-66-42)69-43-38(61)36(59)34(57)27(20-53)68-43)39(62)44(67-23)72-41-33(56)26(54)21-65-45(41)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h9,23,25-45,53-62H,10-22H2,1-8H3,(H,63,64)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)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
NPO27055	Scabiosa tschiliensis	Species	Caprifoliaceae	Eukaryota				PMID[15104490]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	4200	nM	10.6019/CHEMBL1201861
NPT1083	Cell Line	A-375	Homo sapiens	IC50	=	22100	nM	9514009
NPT81	Cell Line	A549	Homo sapiens	IC50	>	20000	nM	3668556

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 NPC219180 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	179
0.1-0.2	965
0.2-0.3	3084
0.3-0.4	6073
0.4-0.5	9225
0.5-0.6	5077
0.6-0.7	3662
0.7-0.8	1735
0.8-0.85	396
0.85-0.9	186
0.9-0.95	126
0.95-1	181

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC251263
1.0	High Similarity	NPC151543
1.0	High Similarity	NPC192600
1.0	High Similarity	NPC114304
1.0	High Similarity	NPC475467
1.0	High Similarity	NPC46665
1.0	High Similarity	NPC475287
1.0	High Similarity	NPC241909
1.0	High Similarity	NPC114287
1.0	High Similarity	NPC133818
1.0	High Similarity	NPC473826
1.0	High Similarity	NPC174720
1.0	High Similarity	NPC166422
1.0	High Similarity	NPC323341
1.0	High Similarity	NPC309714
1.0	High Similarity	NPC295823
1.0	High Similarity	NPC155410
0.9905	High Similarity	NPC236638
0.9905	High Similarity	NPC67857
0.9905	High Similarity	NPC76972
0.9905	High Similarity	NPC123199
0.9905	High Similarity	NPC57484
0.9905	High Similarity	NPC224381
0.9905	High Similarity	NPC305981
0.9905	High Similarity	NPC294453
0.9905	High Similarity	NPC227551
0.9905	High Similarity	NPC65105
0.9905	High Similarity	NPC204414
0.9905	High Similarity	NPC476068
0.9905	High Similarity	NPC4328
0.9905	High Similarity	NPC41061
0.9905	High Similarity	NPC471550
0.9905	High Similarity	NPC250247
0.9905	High Similarity	NPC261506
0.9905	High Similarity	NPC473714
0.9905	High Similarity	NPC100639
0.9905	High Similarity	NPC161717
0.9905	High Similarity	NPC471385
0.9905	High Similarity	NPC293330
0.9905	High Similarity	NPC54636
0.9905	High Similarity	NPC202828
0.9905	High Similarity	NPC71065
0.9905	High Similarity	NPC119592
0.9905	High Similarity	NPC309907
0.9905	High Similarity	NPC43550
0.9905	High Similarity	NPC70809
0.9905	High Similarity	NPC475140
0.9905	High Similarity	NPC475160
0.9905	High Similarity	NPC79643
0.9905	High Similarity	NPC469782
0.9905	High Similarity	NPC298034
0.9905	High Similarity	NPC60557
0.9904	High Similarity	NPC324875
0.9904	High Similarity	NPC469946
0.9904	High Similarity	NPC276093
0.9904	High Similarity	NPC109079
0.9904	High Similarity	NPC10320
0.9904	High Similarity	NPC475504
0.9904	High Similarity	NPC471383
0.9904	High Similarity	NPC104400
0.9904	High Similarity	NPC104071
0.9904	High Similarity	NPC102439
0.9904	High Similarity	NPC475516
0.9904	High Similarity	NPC473373
0.9904	High Similarity	NPC139044
0.9904	High Similarity	NPC292677
0.9904	High Similarity	NPC101744
0.9904	High Similarity	NPC257468
0.9904	High Similarity	NPC79718
0.9811	High Similarity	NPC161674
0.9811	High Similarity	NPC75287
0.9811	High Similarity	NPC305267
0.9811	High Similarity	NPC476992
0.9811	High Similarity	NPC51465
0.9811	High Similarity	NPC26626
0.9811	High Similarity	NPC471384
0.9811	High Similarity	NPC288205
0.981	High Similarity	NPC96641
0.981	High Similarity	NPC73318
0.981	High Similarity	NPC258885
0.981	High Similarity	NPC124296
0.981	High Similarity	NPC163183
0.981	High Similarity	NPC473343
0.981	High Similarity	NPC150400
0.981	High Similarity	NPC134835
0.9808	High Similarity	NPC164419
0.972	High Similarity	NPC33012
0.972	High Similarity	NPC220160
0.972	High Similarity	NPC475514
0.972	High Similarity	NPC475119
0.972	High Similarity	NPC102505
0.972	High Similarity	NPC148417
0.972	High Similarity	NPC136768
0.972	High Similarity	NPC191827
0.972	High Similarity	NPC473824
0.972	High Similarity	NPC104137
0.972	High Similarity	NPC85154
0.972	High Similarity	NPC470876
0.972	High Similarity	NPC68175
0.972	High Similarity	NPC309223
0.972	High Similarity	NPC185466
0.972	High Similarity	NPC473452
0.972	High Similarity	NPC8524
0.972	High Similarity	NPC475209
0.972	High Similarity	NPC286457
0.972	High Similarity	NPC123522
0.972	High Similarity	NPC69811
0.972	High Similarity	NPC110633
0.9717	High Similarity	NPC475486
0.9717	High Similarity	NPC164389
0.9714	High Similarity	NPC139894
0.9714	High Similarity	NPC473383
0.9712	High Similarity	NPC474589
0.9712	High Similarity	NPC164194
0.9712	High Similarity	NPC90856
0.9712	High Similarity	NPC127056
0.9712	High Similarity	NPC270667
0.9712	High Similarity	NPC279554
0.9712	High Similarity	NPC29069
0.9712	High Similarity	NPC174679
0.9712	High Similarity	NPC475296
0.9712	High Similarity	NPC59804
0.9712	High Similarity	NPC136877
0.9712	High Similarity	NPC56713
0.963	High Similarity	NPC473459
0.963	High Similarity	NPC475899
0.963	High Similarity	NPC36831
0.963	High Similarity	NPC237191
0.9626	High Similarity	NPC160415
0.9626	High Similarity	NPC291903
0.9626	High Similarity	NPC37134
0.9626	High Similarity	NPC58448
0.9619	High Similarity	NPC108748
0.9619	High Similarity	NPC235841
0.9619	High Similarity	NPC211798
0.9619	High Similarity	NPC473481
0.9619	High Similarity	NPC297208
0.9619	High Similarity	NPC30397
0.9619	High Similarity	NPC179434
0.9615	High Similarity	NPC57362
0.9615	High Similarity	NPC237503
0.9615	High Similarity	NPC167383
0.9615	High Similarity	NPC306746
0.9615	High Similarity	NPC204407
0.9541	High Similarity	NPC51564
0.9541	High Similarity	NPC25663
0.9541	High Similarity	NPC477464
0.9541	High Similarity	NPC135849
0.9541	High Similarity	NPC207738
0.9541	High Similarity	NPC473386
0.9541	High Similarity	NPC471577
0.9537	High Similarity	NPC471547
0.9537	High Similarity	NPC323359
0.9537	High Similarity	NPC300419
0.9537	High Similarity	NPC471580
0.9528	High Similarity	NPC1046
0.9528	High Similarity	NPC256798
0.9528	High Similarity	NPC128925
0.9528	High Similarity	NPC80843
0.9524	High Similarity	NPC7870
0.9524	High Similarity	NPC476880
0.9524	High Similarity	NPC476881
0.9524	High Similarity	NPC269095
0.9524	High Similarity	NPC476886
0.9524	High Similarity	NPC476883
0.9524	High Similarity	NPC78046
0.9524	High Similarity	NPC75747
0.9524	High Similarity	NPC110139
0.9524	High Similarity	NPC102914
0.9524	High Similarity	NPC274507
0.9524	High Similarity	NPC476885
0.9524	High Similarity	NPC476887
0.9524	High Similarity	NPC476884
0.9524	High Similarity	NPC68419
0.9524	High Similarity	NPC476882
0.9524	High Similarity	NPC108709
0.9524	High Similarity	NPC199457
0.9519	High Similarity	NPC177246
0.9519	High Similarity	NPC476123
0.9519	High Similarity	NPC284807
0.9519	High Similarity	NPC28198
0.9455	High Similarity	NPC153673
0.9455	High Similarity	NPC37860
0.9455	High Similarity	NPC268184
0.9455	High Similarity	NPC476991
0.9455	High Similarity	NPC142151
0.9455	High Similarity	NPC267694
0.9455	High Similarity	NPC110385
0.9455	High Similarity	NPC144644
0.945	High Similarity	NPC471548
0.945	High Similarity	NPC109588
0.945	High Similarity	NPC105800
0.945	High Similarity	NPC232237
0.9439	High Similarity	NPC47063
0.9439	High Similarity	NPC204458
0.9439	High Similarity	NPC475208
0.9439	High Similarity	NPC238935
0.9439	High Similarity	NPC189884
0.9439	High Similarity	NPC138334
0.9434	High Similarity	NPC31839

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC219180 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1520
0.2-0.3	3756
0.3-0.4	2413
0.4-0.5	747
0.5-0.6	322
0.6-0.7	172
0.7-0.8	40
0.8-0.85	1
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.887	High Similarity	NPD8328	Phase 3
0.8716	High Similarity	NPD8132	Clinical (unspecified phase)
0.8673	High Similarity	NPD8295	Clinical (unspecified phase)
0.8571	High Similarity	NPD8133	Approved
0.8036	Intermediate Similarity	NPD6412	Phase 2
0.7983	Intermediate Similarity	NPD8377	Approved
0.7983	Intermediate Similarity	NPD8294	Approved
0.7965	Intermediate Similarity	NPD6686	Approved
0.7917	Intermediate Similarity	NPD8379	Approved
0.7917	Intermediate Similarity	NPD8296	Approved
0.7917	Intermediate Similarity	NPD8335	Approved
0.7917	Intermediate Similarity	NPD8380	Approved
0.7917	Intermediate Similarity	NPD8378	Approved
0.785	Intermediate Similarity	NPD7748	Approved
0.7805	Intermediate Similarity	NPD7507	Approved
0.7798	Intermediate Similarity	NPD7902	Approved
0.7769	Intermediate Similarity	NPD8516	Approved
0.7769	Intermediate Similarity	NPD8033	Approved
0.7769	Intermediate Similarity	NPD8515	Approved
0.7769	Intermediate Similarity	NPD8517	Approved
0.7664	Intermediate Similarity	NPD7515	Phase 2
0.7623	Intermediate Similarity	NPD8513	Phase 3
0.7619	Intermediate Similarity	NPD7319	Approved
0.754	Intermediate Similarity	NPD7736	Approved
0.7523	Intermediate Similarity	NPD7900	Approved
0.7523	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7521	Intermediate Similarity	NPD7328	Approved
0.7521	Intermediate Similarity	NPD7327	Approved
0.7459	Intermediate Similarity	NPD7516	Approved
0.7391	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD7503	Approved
0.7323	Intermediate Similarity	NPD8293	Discontinued
0.7311	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD8035	Phase 2
0.7182	Intermediate Similarity	NPD8034	Phase 2
0.7143	Intermediate Similarity	NPD6370	Approved
0.7107	Intermediate Similarity	NPD8297	Approved
0.7107	Intermediate Similarity	NPD6882	Approved
0.7105	Intermediate Similarity	NPD7638	Approved
0.7043	Intermediate Similarity	NPD7640	Approved
0.7043	Intermediate Similarity	NPD7639	Approved
0.7031	Intermediate Similarity	NPD7492	Approved
0.7019	Intermediate Similarity	NPD7645	Phase 2
0.7016	Intermediate Similarity	NPD6009	Approved
0.7	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD6054	Approved
0.6984	Remote Similarity	NPD6319	Approved
0.6984	Remote Similarity	NPD6059	Approved
0.6977	Remote Similarity	NPD6616	Approved
0.6964	Remote Similarity	NPD8171	Discontinued
0.6964	Remote Similarity	NPD6399	Phase 3
0.6953	Remote Similarity	NPD6067	Discontinued
0.6944	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7078	Approved
0.6917	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD4632	Approved
0.6891	Remote Similarity	NPD6402	Approved
0.6891	Remote Similarity	NPD5739	Approved
0.6891	Remote Similarity	NPD6675	Approved
0.6891	Remote Similarity	NPD7128	Approved
0.686	Remote Similarity	NPD6372	Approved
0.686	Remote Similarity	NPD6373	Approved
0.6803	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD6016	Approved
0.6797	Remote Similarity	NPD6015	Approved
0.6777	Remote Similarity	NPD7320	Approved
0.6777	Remote Similarity	NPD6899	Approved
0.6777	Remote Similarity	NPD6881	Approved
0.6748	Remote Similarity	NPD6649	Approved
0.6748	Remote Similarity	NPD6650	Approved
0.6748	Remote Similarity	NPD8130	Phase 1
0.6746	Remote Similarity	NPD7115	Discovery
0.6744	Remote Similarity	NPD5988	Approved
0.6741	Remote Similarity	NPD8450	Suspended
0.6726	Remote Similarity	NPD6411	Approved
0.6694	Remote Similarity	NPD5697	Approved
0.6694	Remote Similarity	NPD5701	Approved
0.6667	Remote Similarity	NPD8074	Phase 3
0.6667	Remote Similarity	NPD6883	Approved
0.6667	Remote Similarity	NPD7290	Approved
0.6667	Remote Similarity	NPD7102	Approved
0.6667	Remote Similarity	NPD8449	Approved
0.6637	Remote Similarity	NPD6698	Approved
0.6637	Remote Similarity	NPD46	Approved
0.6613	Remote Similarity	NPD6847	Approved
0.6613	Remote Similarity	NPD6617	Approved
0.6613	Remote Similarity	NPD6869	Approved
0.6607	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD6013	Approved
0.6585	Remote Similarity	NPD6014	Approved
0.6585	Remote Similarity	NPD6012	Approved
0.6581	Remote Similarity	NPD6083	Phase 2
0.6581	Remote Similarity	NPD6084	Phase 2
0.6577	Remote Similarity	NPD3618	Phase 1
0.6565	Remote Similarity	NPD7604	Phase 2
0.6557	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD5328	Approved
0.6549	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD6101	Approved
0.6545	Remote Similarity	NPD4786	Approved
0.6538	Remote Similarity	NPD5983	Phase 2
0.6525	Remote Similarity	NPD4225	Approved
0.6518	Remote Similarity	NPD3573	Approved
0.6514	Remote Similarity	NPD3667	Approved
0.6504	Remote Similarity	NPD6011	Approved
0.65	Remote Similarity	NPD7632	Discontinued
0.6493	Remote Similarity	NPD6033	Approved
0.648	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD6008	Approved
0.6466	Remote Similarity	NPD6336	Discontinued
0.6455	Remote Similarity	NPD3669	Approved
0.6455	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6441	Remote Similarity	NPD4755	Approved
0.6435	Remote Similarity	NPD6079	Approved
0.6435	Remote Similarity	NPD7983	Approved
0.6429	Remote Similarity	NPD7521	Approved
0.6429	Remote Similarity	NPD7334	Approved
0.6429	Remote Similarity	NPD6684	Approved
0.6429	Remote Similarity	NPD7146	Approved
0.6429	Remote Similarity	NPD6409	Approved
0.6429	Remote Similarity	NPD5330	Approved
0.6412	Remote Similarity	NPD6921	Approved
0.6406	Remote Similarity	NPD6940	Discontinued
0.6404	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.64	Remote Similarity	NPD4634	Approved
0.6387	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD5778	Approved
0.6379	Remote Similarity	NPD5779	Approved
0.6379	Remote Similarity	NPD4202	Approved
0.6333	Remote Similarity	NPD4696	Approved
0.6333	Remote Similarity	NPD5285	Approved
0.6333	Remote Similarity	NPD5286	Approved
0.6333	Remote Similarity	NPD4700	Approved
0.633	Remote Similarity	NPD7525	Registered
0.6316	Remote Similarity	NPD6903	Approved
0.6316	Remote Similarity	NPD5737	Approved
0.6316	Remote Similarity	NPD6672	Approved
0.6301	Remote Similarity	NPD7625	Phase 1
0.6296	Remote Similarity	NPD6697	Approved
0.6296	Remote Similarity	NPD6115	Approved
0.6296	Remote Similarity	NPD6118	Approved
0.6296	Remote Similarity	NPD6114	Approved
0.6279	Remote Similarity	NPD6274	Approved
0.6273	Remote Similarity	NPD1779	Approved
0.6273	Remote Similarity	NPD1780	Approved
0.6271	Remote Similarity	NPD5695	Phase 3
0.626	Remote Similarity	NPD7100	Approved
0.626	Remote Similarity	NPD7101	Approved
0.625	Remote Similarity	NPD8337	Approved
0.625	Remote Similarity	NPD5696	Approved
0.625	Remote Similarity	NPD3665	Phase 1
0.625	Remote Similarity	NPD8336	Approved
0.625	Remote Similarity	NPD3666	Approved
0.625	Remote Similarity	NPD3133	Approved
0.6231	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.623	Remote Similarity	NPD5225	Approved
0.623	Remote Similarity	NPD5224	Approved
0.623	Remote Similarity	NPD4633	Approved
0.623	Remote Similarity	NPD5211	Phase 2
0.623	Remote Similarity	NPD5226	Approved
0.6218	Remote Similarity	NPD5221	Approved
0.6218	Remote Similarity	NPD4697	Phase 3
0.6218	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD5222	Approved
0.621	Remote Similarity	NPD4768	Approved
0.621	Remote Similarity	NPD4767	Approved
0.6204	Remote Similarity	NPD6116	Phase 1
0.6183	Remote Similarity	NPD6335	Approved
0.6179	Remote Similarity	NPD5175	Approved
0.6179	Remote Similarity	NPD5174	Approved
0.6176	Remote Similarity	NPD8448	Approved
0.6167	Remote Similarity	NPD5173	Approved
0.6165	Remote Similarity	NPD6908	Approved
0.6165	Remote Similarity	NPD6909	Approved
0.6159	Remote Similarity	NPD8391	Approved
0.6159	Remote Similarity	NPD8390	Approved
0.6159	Remote Similarity	NPD8392	Approved
0.6154	Remote Similarity	NPD6868	Approved
0.6148	Remote Similarity	NPD8299	Approved
0.6148	Remote Similarity	NPD8340	Approved
0.6148	Remote Similarity	NPD8342	Approved
0.6148	Remote Similarity	NPD5344	Discontinued
0.6148	Remote Similarity	NPD5223	Approved
0.6148	Remote Similarity	NPD8341	Approved
0.6134	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD5141	Approved
0.6121	Remote Similarity	NPD4753	Phase 2
0.6111	Remote Similarity	NPD6117	Approved
0.6111	Remote Similarity	NPD4729	Approved
0.6111	Remote Similarity	NPD4730	Approved
0.6107	Remote Similarity	NPD6317	Approved
0.6106	Remote Similarity	NPD3668	Phase 3
0.6103	Remote Similarity	NPD8451	Approved
0.6083	Remote Similarity	NPD7614	Phase 1
0.6083	Remote Similarity	NPD7839	Suspended
0.6083	Remote Similarity	NPD7732	Phase 3
0.6074	Remote Similarity	NPD7830	Approved
0.6074	Remote Similarity	NPD7829	Approved
0.6071	Remote Similarity	NPD8338	Approved
0.6068	Remote Similarity	NPD7838	Discovery

Structure

NPC219180 OpenBabel07101719192D 72 80 0 0 1 0 0 0 0 0999 V2000 7.6980 -5.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 4.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 4.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5407 -7.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -3.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1193 -4.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 -4.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8553 1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.9753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2767 -4.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6853 -6.9136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9747 -3.9506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7107 -0.9877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8553 0.4938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4213 -0.9877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5533 -3.9506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1320 -3.9506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8300 -7.4074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9747 -2.9630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9747 -6.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1193 -2.4691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9747 -5.9259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6980 -2.4691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5533 -2.9630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1320 -2.9630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2640 -2.9630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8300 -5.4321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8427 -2.9630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2767 -2.4691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4213 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8553 0.4938 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 -2.5660 1.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5407 -8.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -5.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4087 -4.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 -4.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8300 -8.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8300 -2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1193 -7.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1193 -1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1193 -5.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 -1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -2.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2640 -3.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 -3.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6853 -5.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8300 -4.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4087 -2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 -2.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 47 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 48 1 0 0 0 0 7 50 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 49 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 17 52 1 0 0 0 0 18 52 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 65 1 0 0 0 0 22 28 1 0 0 0 0 22 66 1 0 0 0 0 23 1 1 6 0 0 0 23 32 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 52 1 1 0 0 0 26 33 1 0 0 0 0 26 54 1 1 0 0 0 27 20 1 6 0 0 0 27 34 1 0 0 0 0 27 68 1 0 0 0 0 28 35 1 0 0 0 0 28 69 1 6 0 0 0 29 48 1 0 0 0 0 29 49 1 6 0 0 0 30 49 1 6 0 0 0 30 51 1 0 0 0 0 31 48 1 0 0 0 0 31 70 1 6 0 0 0 32 40 1 0 0 0 0 32 55 1 1 0 0 0 33 41 1 0 0 0 0 33 56 1 1 0 0 0 34 36 1 0 0 0 0 34 57 1 1 0 0 0 35 37 1 0 0 0 0 35 58 1 1 0 0 0 36 38 1 0 0 0 0 36 59 1 6 0 0 0 37 42 1 0 0 0 0 37 60 1 6 0 0 0 38 43 1 0 0 0 0 38 61 1 1 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 39 62 1 6 0 0 0 40 71 1 6 0 0 0 41 45 1 0 0 0 0 41 72 1 6 0 0 0 42 66 1 0 0 0 0 42 71 1 1 0 0 0 43 68 1 0 0 0 0 43 69 1 6 0 0 0 44 67 1 0 0 0 0 44 72 1 1 0 0 0 45 65 1 0 0 0 0 45 70 1 1 0 0 0 46 63 2 0 0 0 0 46 64 1 0 0 0 0 49 6 1 6 0 0 0 50 51 1 6 0 0 0 51 8 1 6 0 0 0 52 46 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21577273
ChEMBL	CHEMBL502517
ZINC

Physicochemical Properties

Molecular Weight:	1028.56
ALogP:	-3.3364
MLogP:	4.98
XLogP:	4.093
# Rotatable Bonds:	29
Polar Surface Area:	313.44
# H-Bond Aceptor:	20
# H-Bond Donor:	11
# Rings:	9
# Heavy Atoms:	72

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