NPASS Natural Product

Natural Product: NPC470011

Natural Product ID:	NPC470011
Common Name:	Carabranolide
IUPAC Name:	[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate
Synonyms:	Carabranolide
Molecular Formula:	C18H26O4
Standard InCHIKey:	USWATMHRMOTLRP-XUNGLMTJSA-N
Standard InCHI:	InChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15-,17-,18+/m0/s1
Canonical SMILES:	CC(=O)O[C@H](CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)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
NPO23499	Carpesium faberi	Species	Asteraceae	Eukaryota	Whole Plants	Changshou County, Chongqing, China	2008-AUG	PMID[21109433]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	9.4	ug/ml	23850570
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	5	%	17346077

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 NPC470011 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	122
0.1-0.2	970
0.2-0.3	3559
0.3-0.4	9081
0.4-0.5	7318
0.5-0.6	4892
0.6-0.7	4059
0.7-0.8	820
0.8-0.85	45
0.85-0.9	16
0.9-0.95	5
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9747	High Similarity	NPC219011
0.962	High Similarity	NPC194637
0.939	High Similarity	NPC470012
0.9268	High Similarity	NPC477920
0.925	High Similarity	NPC226988
0.9157	High Similarity	NPC175293
0.9125	High Similarity	NPC38642
0.8837	High Similarity	NPC475776
0.8764	High Similarity	NPC307164
0.8721	High Similarity	NPC288699
0.8706	High Similarity	NPC305029
0.8706	High Similarity	NPC181103
0.8588	High Similarity	NPC85698
0.8588	High Similarity	NPC9231
0.8588	High Similarity	NPC185638
0.8571	High Similarity	NPC252295
0.8571	High Similarity	NPC473155
0.8539	High Similarity	NPC473434
0.8539	High Similarity	NPC474841
0.8539	High Similarity	NPC471446
0.8506	High Similarity	NPC116620
0.8506	High Similarity	NPC73995
0.85	High Similarity	NPC92489
0.8478	Intermediate Similarity	NPC476303
0.8478	Intermediate Similarity	NPC470906
0.8462	Intermediate Similarity	NPC474921
0.8444	Intermediate Similarity	NPC157686
0.8444	Intermediate Similarity	NPC259042
0.8409	Intermediate Similarity	NPC152467
0.8391	Intermediate Similarity	NPC215831
0.8391	Intermediate Similarity	NPC477128
0.8353	Intermediate Similarity	NPC159635
0.8352	Intermediate Similarity	NPC284518
0.8352	Intermediate Similarity	NPC473964
0.8333	Intermediate Similarity	NPC225474
0.8333	Intermediate Similarity	NPC477130
0.8333	Intermediate Similarity	NPC477129
0.8333	Intermediate Similarity	NPC178676
0.8333	Intermediate Similarity	NPC469596
0.8333	Intermediate Similarity	NPC148000
0.8333	Intermediate Similarity	NPC24861
0.8315	Intermediate Similarity	NPC186363
0.8315	Intermediate Similarity	NPC49420
0.8315	Intermediate Similarity	NPC233345
0.8261	Intermediate Similarity	NPC136781
0.8261	Intermediate Similarity	NPC473963
0.8242	Intermediate Similarity	NPC56369
0.8242	Intermediate Similarity	NPC183012
0.8214	Intermediate Similarity	NPC475951
0.8211	Intermediate Similarity	NPC476237
0.8211	Intermediate Similarity	NPC176883
0.8182	Intermediate Similarity	NPC277771
0.8182	Intermediate Similarity	NPC226863
0.8152	Intermediate Similarity	NPC93245
0.8132	Intermediate Similarity	NPC470697
0.8085	Intermediate Similarity	NPC47024
0.8046	Intermediate Similarity	NPC110405
0.8043	Intermediate Similarity	NPC90014
0.8023	Intermediate Similarity	NPC22611
0.8022	Intermediate Similarity	NPC475657
0.8	Intermediate Similarity	NPC469595
0.8	Intermediate Similarity	NPC223330
0.8	Intermediate Similarity	NPC209318
0.8	Intermediate Similarity	NPC475958
0.8	Intermediate Similarity	NPC47635
0.8	Intermediate Similarity	NPC212679
0.8	Intermediate Similarity	NPC220454
0.8	Intermediate Similarity	NPC308824
0.7979	Intermediate Similarity	NPC216478
0.7979	Intermediate Similarity	NPC476807
0.7979	Intermediate Similarity	NPC476806
0.7978	Intermediate Similarity	NPC477302
0.7976	Intermediate Similarity	NPC263951
0.7957	Intermediate Similarity	NPC228766
0.7957	Intermediate Similarity	NPC165528
0.7955	Intermediate Similarity	NPC471042
0.7938	Intermediate Similarity	NPC477127
0.7935	Intermediate Similarity	NPC66581
0.7935	Intermediate Similarity	NPC38830
0.7931	Intermediate Similarity	NPC139566
0.7931	Intermediate Similarity	NPC97505
0.7917	Intermediate Similarity	NPC164551
0.7912	Intermediate Similarity	NPC72845
0.7889	Intermediate Similarity	NPC194642
0.7889	Intermediate Similarity	NPC206001
0.7889	Intermediate Similarity	NPC218927
0.7882	Intermediate Similarity	NPC195424
0.7872	Intermediate Similarity	NPC474343
0.7872	Intermediate Similarity	NPC474395
0.7857	Intermediate Similarity	NPC35574
0.7849	Intermediate Similarity	NPC33473
0.7849	Intermediate Similarity	NPC280877
0.7841	Intermediate Similarity	NPC189311
0.7841	Intermediate Similarity	NPC177932
0.7835	Intermediate Similarity	NPC254202
0.7835	Intermediate Similarity	NPC61442
0.7835	Intermediate Similarity	NPC156681
0.7826	Intermediate Similarity	NPC475700
0.7826	Intermediate Similarity	NPC474185
0.7826	Intermediate Similarity	NPC139692
0.7816	Intermediate Similarity	NPC222358
0.7816	Intermediate Similarity	NPC193198
0.7816	Intermediate Similarity	NPC170862
0.7816	Intermediate Similarity	NPC54468
0.7812	Intermediate Similarity	NPC242666
0.7802	Intermediate Similarity	NPC158488
0.7802	Intermediate Similarity	NPC153853
0.7791	Intermediate Similarity	NPC475665
0.7778	Intermediate Similarity	NPC136879
0.7753	Intermediate Similarity	NPC6979
0.7753	Intermediate Similarity	NPC250981
0.7742	Intermediate Similarity	NPC57117
0.7742	Intermediate Similarity	NPC100257
0.7742	Intermediate Similarity	NPC224410
0.7738	Intermediate Similarity	NPC470240
0.7738	Intermediate Similarity	NPC476794
0.7727	Intermediate Similarity	NPC30486
0.7722	Intermediate Similarity	NPC469868
0.7717	Intermediate Similarity	NPC165180
0.7717	Intermediate Similarity	NPC65513
0.7708	Intermediate Similarity	NPC470761
0.7708	Intermediate Similarity	NPC474012
0.7708	Intermediate Similarity	NPC476299
0.7708	Intermediate Similarity	NPC473219
0.7701	Intermediate Similarity	NPC476458
0.7701	Intermediate Similarity	NPC258153
0.7701	Intermediate Similarity	NPC186276
0.7701	Intermediate Similarity	NPC123880
0.7701	Intermediate Similarity	NPC471159
0.7701	Intermediate Similarity	NPC200513
0.7692	Intermediate Similarity	NPC50488
0.7692	Intermediate Similarity	NPC471043
0.7692	Intermediate Similarity	NPC474396
0.7692	Intermediate Similarity	NPC168131
0.7684	Intermediate Similarity	NPC38530
0.7684	Intermediate Similarity	NPC110937
0.7684	Intermediate Similarity	NPC84335
0.7674	Intermediate Similarity	NPC170038
0.7674	Intermediate Similarity	NPC293418
0.7674	Intermediate Similarity	NPC6823
0.7674	Intermediate Similarity	NPC290508
0.7674	Intermediate Similarity	NPC73052
0.7667	Intermediate Similarity	NPC476932
0.766	Intermediate Similarity	NPC210214
0.7653	Intermediate Similarity	NPC99510
0.764	Intermediate Similarity	NPC98270
0.764	Intermediate Similarity	NPC476678
0.7634	Intermediate Similarity	NPC294263
0.7634	Intermediate Similarity	NPC147272
0.7629	Intermediate Similarity	NPC111292
0.7614	Intermediate Similarity	NPC470948
0.7614	Intermediate Similarity	NPC471037
0.7614	Intermediate Similarity	NPC243347
0.7609	Intermediate Similarity	NPC474842
0.7609	Intermediate Similarity	NPC8062
0.7609	Intermediate Similarity	NPC475965
0.7609	Intermediate Similarity	NPC161638
0.7609	Intermediate Similarity	NPC469372
0.7609	Intermediate Similarity	NPC469368
0.7604	Intermediate Similarity	NPC98868
0.7604	Intermediate Similarity	NPC176845
0.76	Intermediate Similarity	NPC78966
0.76	Intermediate Similarity	NPC284732
0.759	Intermediate Similarity	NPC320537
0.759	Intermediate Similarity	NPC143979
0.7586	Intermediate Similarity	NPC141810
0.7582	Intermediate Similarity	NPC473229
0.7579	Intermediate Similarity	NPC13949
0.7579	Intermediate Similarity	NPC242848
0.7579	Intermediate Similarity	NPC112654
0.7579	Intermediate Similarity	NPC134072
0.7579	Intermediate Similarity	NPC104568
0.7579	Intermediate Similarity	NPC234993
0.7576	Intermediate Similarity	NPC189616
0.7576	Intermediate Similarity	NPC283850
0.7558	Intermediate Similarity	NPC118987
0.7558	Intermediate Similarity	NPC617
0.7558	Intermediate Similarity	NPC471475
0.7556	Intermediate Similarity	NPC220478
0.7556	Intermediate Similarity	NPC472505
0.7556	Intermediate Similarity	NPC238593
0.7556	Intermediate Similarity	NPC329692
0.7553	Intermediate Similarity	NPC476722
0.7553	Intermediate Similarity	NPC84893
0.7553	Intermediate Similarity	NPC476596
0.7553	Intermediate Similarity	NPC250075
0.7551	Intermediate Similarity	NPC476081
0.7551	Intermediate Similarity	NPC31058
0.7551	Intermediate Similarity	NPC469606
0.7551	Intermediate Similarity	NPC273005
0.7549	Intermediate Similarity	NPC253906
0.7529	Intermediate Similarity	NPC187568
0.7529	Intermediate Similarity	NPC41780
0.7529	Intermediate Similarity	NPC474433
0.7528	Intermediate Similarity	NPC149869
0.7528	Intermediate Similarity	NPC100391
0.7528	Intermediate Similarity	NPC96055
0.7528	Intermediate Similarity	NPC475509
0.7528	Intermediate Similarity	NPC130966
0.7527	Intermediate Similarity	NPC473944

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470011 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	1645
0.2-0.3	3916
0.3-0.4	2290
0.4-0.5	739
0.5-0.6	277
0.6-0.7	139
0.7-0.8	16
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7841	Intermediate Similarity	NPD1694	Approved
0.7701	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD4225	Approved
0.734	Intermediate Similarity	NPD8035	Phase 2
0.734	Intermediate Similarity	NPD8034	Phase 2
0.7292	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7900	Approved
0.7188	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD6008	Approved
0.7083	Intermediate Similarity	NPD6399	Phase 3
0.7071	Intermediate Similarity	NPD7638	Approved
0.7065	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD7748	Approved
0.701	Intermediate Similarity	NPD6001	Approved
0.7	Intermediate Similarity	NPD7640	Approved
0.7	Intermediate Similarity	NPD7639	Approved
0.6989	Remote Similarity	NPD7521	Approved
0.6989	Remote Similarity	NPD6409	Approved
0.6989	Remote Similarity	NPD7334	Approved
0.6989	Remote Similarity	NPD5330	Approved
0.6989	Remote Similarity	NPD7146	Approved
0.6989	Remote Similarity	NPD6684	Approved
0.6972	Remote Similarity	NPD7115	Discovery
0.697	Remote Similarity	NPD7902	Approved
0.6923	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD3573	Approved
0.6842	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5737	Approved
0.6842	Remote Similarity	NPD6672	Approved
0.6842	Remote Similarity	NPD6903	Approved
0.6809	Remote Similarity	NPD3618	Phase 1
0.6804	Remote Similarity	NPD7515	Phase 2
0.6804	Remote Similarity	NPD5693	Phase 1
0.6771	Remote Similarity	NPD1695	Approved
0.6768	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD5209	Approved
0.6729	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD5697	Approved
0.6596	Remote Similarity	NPD3668	Phase 3
0.6559	Remote Similarity	NPD3667	Approved
0.6542	Remote Similarity	NPD6899	Approved
0.6542	Remote Similarity	NPD6011	Approved
0.6542	Remote Similarity	NPD6881	Approved
0.6538	Remote Similarity	NPD7632	Discontinued
0.6531	Remote Similarity	NPD5785	Approved
0.6531	Remote Similarity	NPD5207	Approved
0.6517	Remote Similarity	NPD8039	Approved
0.6514	Remote Similarity	NPD6649	Approved
0.6514	Remote Similarity	NPD6650	Approved
0.6509	Remote Similarity	NPD6675	Approved
0.6509	Remote Similarity	NPD6402	Approved
0.6509	Remote Similarity	NPD7128	Approved
0.6509	Remote Similarity	NPD5739	Approved
0.6481	Remote Similarity	NPD6373	Approved
0.6481	Remote Similarity	NPD6012	Approved
0.6481	Remote Similarity	NPD6013	Approved
0.6481	Remote Similarity	NPD6014	Approved
0.6481	Remote Similarity	NPD6372	Approved
0.6465	Remote Similarity	NPD6079	Approved
0.6449	Remote Similarity	NPD5701	Approved
0.6444	Remote Similarity	NPD6117	Approved
0.6436	Remote Similarity	NPD5695	Phase 3
0.6429	Remote Similarity	NPD5328	Approved
0.6429	Remote Similarity	NPD6051	Approved
0.6429	Remote Similarity	NPD6904	Approved
0.6429	Remote Similarity	NPD6673	Approved
0.6429	Remote Similarity	NPD6080	Approved
0.6422	Remote Similarity	NPD6883	Approved
0.6422	Remote Similarity	NPD7290	Approved
0.6422	Remote Similarity	NPD7102	Approved
0.6421	Remote Similarity	NPD4786	Approved
0.6408	Remote Similarity	NPD5696	Approved
0.6389	Remote Similarity	NPD6686	Approved
0.6389	Remote Similarity	NPD7320	Approved
0.6389	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6374	Remote Similarity	NPD6116	Phase 1
0.6373	Remote Similarity	NPD5222	Approved
0.6373	Remote Similarity	NPD5221	Approved
0.6373	Remote Similarity	NPD4697	Phase 3
0.6373	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6869	Approved
0.6364	Remote Similarity	NPD5777	Approved
0.6364	Remote Similarity	NPD6847	Approved
0.6364	Remote Similarity	NPD8130	Phase 1
0.6364	Remote Similarity	NPD5692	Phase 3
0.6364	Remote Similarity	NPD6617	Approved
0.6327	Remote Similarity	NPD5208	Approved
0.6316	Remote Similarity	NPD4788	Approved
0.6311	Remote Similarity	NPD5173	Approved
0.6311	Remote Similarity	NPD6084	Phase 2
0.6311	Remote Similarity	NPD6083	Phase 2
0.6306	Remote Similarity	NPD8297	Approved
0.6306	Remote Similarity	NPD6882	Approved
0.6304	Remote Similarity	NPD6115	Approved
0.6304	Remote Similarity	NPD6118	Approved
0.6304	Remote Similarity	NPD6114	Approved
0.6304	Remote Similarity	NPD6697	Approved
0.63	Remote Similarity	NPD6411	Approved
0.63	Remote Similarity	NPD6050	Approved
0.63	Remote Similarity	NPD5694	Approved
0.6289	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD6098	Approved
0.6273	Remote Similarity	NPD6371	Approved
0.625	Remote Similarity	NPD8133	Approved
0.625	Remote Similarity	NPD3666	Approved
0.625	Remote Similarity	NPD3133	Approved
0.625	Remote Similarity	NPD3665	Phase 1
0.6238	Remote Similarity	NPD4202	Approved
0.6226	Remote Similarity	NPD5211	Phase 2
0.6222	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD229	Approved
0.62	Remote Similarity	NPD6698	Approved
0.62	Remote Similarity	NPD46	Approved
0.619	Remote Similarity	NPD5286	Approved
0.619	Remote Similarity	NPD6648	Approved
0.619	Remote Similarity	NPD4696	Approved
0.619	Remote Similarity	NPD5285	Approved
0.617	Remote Similarity	NPD4695	Discontinued
0.6154	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD5959	Approved
0.6154	Remote Similarity	NPD4755	Approved
0.614	Remote Similarity	NPD6274	Approved
0.614	Remote Similarity	NPD6868	Approved
0.6139	Remote Similarity	NPD5284	Approved
0.6139	Remote Similarity	NPD5281	Approved
0.6132	Remote Similarity	NPD5344	Discontinued
0.6132	Remote Similarity	NPD5223	Approved
0.6111	Remote Similarity	NPD5141	Approved
0.6106	Remote Similarity	NPD4632	Approved
0.61	Remote Similarity	NPD6101	Approved
0.61	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD6317	Approved
0.6078	Remote Similarity	NPD5779	Approved
0.6078	Remote Similarity	NPD5778	Approved
0.6075	Remote Similarity	NPD4633	Approved
0.6075	Remote Similarity	NPD5225	Approved
0.6075	Remote Similarity	NPD5224	Approved
0.6075	Remote Similarity	NPD5226	Approved
0.6058	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.605	Remote Similarity	NPD7604	Phase 2
0.6047	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD4700	Approved
0.6034	Remote Similarity	NPD6313	Approved
0.6034	Remote Similarity	NPD6335	Approved
0.6034	Remote Similarity	NPD6314	Approved
0.602	Remote Similarity	NPD1696	Phase 3
0.602	Remote Similarity	NPD5363	Approved
0.6019	Remote Similarity	NPD5174	Approved
0.6019	Remote Similarity	NPD5175	Approved
0.6019	Remote Similarity	NPD5282	Discontinued
0.6019	Remote Similarity	NPD6052	Approved
0.6	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5983	Remote Similarity	NPD7101	Approved
0.5983	Remote Similarity	NPD7100	Approved
0.5979	Remote Similarity	NPD7154	Phase 3
0.5979	Remote Similarity	NPD5362	Discontinued
0.5978	Remote Similarity	NPD3702	Approved
0.5962	Remote Similarity	NPD5654	Approved
0.5962	Remote Similarity	NPD5210	Approved
0.5962	Remote Similarity	NPD4629	Approved
0.596	Remote Similarity	NPD5279	Phase 3
0.5957	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD1145	Discontinued
0.595	Remote Similarity	NPD7507	Approved
0.5948	Remote Similarity	NPD6009	Approved
0.5941	Remote Similarity	NPD4753	Phase 2
0.5941	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD5369	Approved
0.5932	Remote Similarity	NPD6319	Approved
0.5905	Remote Similarity	NPD7732	Phase 3
0.5893	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5889	Remote Similarity	NPD4691	Approved
0.5882	Remote Similarity	NPD5983	Phase 2
0.5877	Remote Similarity	NPD6053	Discontinued
0.5876	Remote Similarity	NPD4223	Phase 3
0.5876	Remote Similarity	NPD4269	Approved
0.5876	Remote Similarity	NPD4221	Approved
0.5876	Remote Similarity	NPD4270	Approved
0.5872	Remote Similarity	NPD4754	Approved
0.5868	Remote Similarity	NPD7492	Approved
0.5862	Remote Similarity	NPD9496	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.5856	Remote Similarity	NPD6614	Approved
0.5833	Remote Similarity	NPD7525	Registered
0.5825	Remote Similarity	NPD7637	Suspended
0.5824	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.5824	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.582	Remote Similarity	NPD6616	Approved
0.5806	Remote Similarity	NPD3703	Phase 2
0.5806	Remote Similarity	NPD7319	Approved
0.5804	Remote Similarity	NPD4730	Approved
0.5804	Remote Similarity	NPD4729	Approved
0.5804	Remote Similarity	NPD5128	Approved
0.5804	Remote Similarity	NPD5168	Approved
0.58	Remote Similarity	NPD4519	Discontinued

Structure

NPC470011 OpenBabel07101719522D 22 24 0 0 1 0 0 0 0 0999 V2000 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.3660 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 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 5.3660 2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 1 1 1 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 8 1 6 0 0 0 13 14 1 0 0 0 0 14 9 1 6 0 0 0 14 22 1 0 0 0 0 15 17 1 1 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 1 0 0 0 18 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	53325864
ChEMBL	CHEMBL1644100
ZINC

Physicochemical Properties

Molecular Weight:	306.18
ALogP:	0.7487
MLogP:	3
XLogP:	4.074
# Rotatable Bonds:	9
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	22

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