NPASS Natural Product

Natural Product: NPC99957

Natural Product ID:	NPC99957
Common Name:	5-Hydroxy-6-Methoxy-2-Methylchromone-7-O-Rutinoside
IUPAC Name:	5-hydroxy-6-methoxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Synonyms:
Molecular Formula:	C23H30O14
Standard InCHIKey:	SBMOEJYIIKODKJ-JVBHFNPYSA-N
Standard InCHI:	InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3/t8-,12+,14-,15+,17+,18-,19+,20+,22+,23+/m0/s1
Canonical SMILES:	COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO27978	Crossosoma bigelovii	Species	Crossosomataceae	Eukaryota		PMID[19405508]
NPO27978	Crossosoma bigelovii	Species	Crossosomataceae	Eukaryota	Flowers	PMID[19405508]
NPO27978	Crossosoma bigelovii	Species	Crossosomataceae	Eukaryota	Twigs	PMID[19405508]
NPO27978	Crossosoma bigelovii	Species	Crossosomataceae	Eukaryota	fruit	PMID[19405508]
NPO27978	Crossosoma bigelovii	Species	Crossosomataceae	Eukaryota	Leaves	PMID[19405508]

Biological Activity

Activity Type	# Activity
GI50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	GI50	=	400	nM	19405508
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	6000	nM	19405508
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	800	nM	19405508

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 NPC99957 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	313
0.1-0.2	1266
0.2-0.3	2809
0.3-0.4	6163
0.4-0.5	6459
0.5-0.6	3211
0.6-0.7	3553
0.7-0.8	4385
0.8-0.85	1289
0.85-0.9	1050
0.9-0.95	319
0.95-1	72

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC181616
0.9872	High Similarity	NPC94777
0.9748	High Similarity	NPC45638
0.9748	High Similarity	NPC93337
0.9748	High Similarity	NPC58053
0.9748	High Similarity	NPC469931
0.9748	High Similarity	NPC475942
0.9748	High Similarity	NPC186807
0.9748	High Similarity	NPC105025
0.9748	High Similarity	NPC226294
0.9748	High Similarity	NPC201292
0.9689	High Similarity	NPC204693
0.9688	High Similarity	NPC224462
0.9688	High Similarity	NPC183357
0.9688	High Similarity	NPC21190
0.9688	High Similarity	NPC22195
0.9686	High Similarity	NPC45618
0.9686	High Similarity	NPC58716
0.9686	High Similarity	NPC146792
0.9627	High Similarity	NPC48773
0.9627	High Similarity	NPC172807
0.9627	High Similarity	NPC259152
0.9627	High Similarity	NPC254540
0.9627	High Similarity	NPC205076
0.9627	High Similarity	NPC476405
0.9627	High Similarity	NPC3583
0.9627	High Similarity	NPC117260
0.9627	High Similarity	NPC307518
0.9627	High Similarity	NPC211594
0.9625	High Similarity	NPC471457
0.9625	High Similarity	NPC472381
0.9625	High Similarity	NPC472383
0.9625	High Similarity	NPC210042
0.9625	High Similarity	NPC183036
0.9625	High Similarity	NPC95855
0.9625	High Similarity	NPC170675
0.9625	High Similarity	NPC112755
0.962	High Similarity	NPC284960
0.962	High Similarity	NPC222936
0.9571	High Similarity	NPC169733
0.9568	High Similarity	NPC24043
0.9568	High Similarity	NPC236191
0.9568	High Similarity	NPC169977
0.9568	High Similarity	NPC42773
0.9568	High Similarity	NPC239549
0.9568	High Similarity	NPC101026
0.9568	High Similarity	NPC45522
0.9568	High Similarity	NPC21666
0.9568	High Similarity	NPC51774
0.9565	High Similarity	NPC34287
0.9565	High Similarity	NPC471416
0.9565	High Similarity	NPC474434
0.9565	High Similarity	NPC245014
0.9565	High Similarity	NPC84265
0.9565	High Similarity	NPC282987
0.9565	High Similarity	NPC105511
0.9565	High Similarity	NPC44558
0.9563	High Similarity	NPC93099
0.956	High Similarity	NPC22832
0.956	High Similarity	NPC311830
0.9557	High Similarity	NPC473043
0.9509	High Similarity	NPC477848
0.9506	High Similarity	NPC472386
0.9506	High Similarity	NPC301683
0.9506	High Similarity	NPC267254
0.9503	High Similarity	NPC209296
0.9503	High Similarity	NPC229687
0.9503	High Similarity	NPC195257
0.95	High Similarity	NPC115674
0.95	High Similarity	NPC5778
0.95	High Similarity	NPC236934
0.95	High Similarity	NPC210073
0.9497	High Similarity	NPC19709
0.9497	High Similarity	NPC270335
0.9497	High Similarity	NPC191306
0.9497	High Similarity	NPC243930
0.9497	High Similarity	NPC309025
0.9497	High Similarity	NPC88023
0.9455	High Similarity	NPC470443
0.9455	High Similarity	NPC470444
0.9455	High Similarity	NPC110941
0.9455	High Similarity	NPC241423
0.9455	High Similarity	NPC473571
0.9455	High Similarity	NPC473682
0.9455	High Similarity	NPC126784
0.9451	High Similarity	NPC233994
0.9451	High Similarity	NPC198324
0.9451	High Similarity	NPC65563
0.9451	High Similarity	NPC470949
0.9451	High Similarity	NPC8573
0.9451	High Similarity	NPC211532
0.9451	High Similarity	NPC472385
0.9444	High Similarity	NPC231194
0.9444	High Similarity	NPC51326
0.9441	High Similarity	NPC229729
0.9441	High Similarity	NPC325555
0.9441	High Similarity	NPC135345
0.9441	High Similarity	NPC226304
0.9441	High Similarity	NPC477502
0.9441	High Similarity	NPC45400
0.9441	High Similarity	NPC265530
0.9434	High Similarity	NPC189142
0.9434	High Similarity	NPC77660
0.943	High Similarity	NPC110349
0.9398	High Similarity	NPC473071
0.9398	High Similarity	NPC473073
0.9394	High Similarity	NPC168584
0.939	High Similarity	NPC135277
0.939	High Similarity	NPC102028
0.939	High Similarity	NPC49344
0.939	High Similarity	NPC472607
0.939	High Similarity	NPC210094
0.939	High Similarity	NPC264735
0.939	High Similarity	NPC237435
0.939	High Similarity	NPC142996
0.939	High Similarity	NPC43211
0.939	High Similarity	NPC115760
0.939	High Similarity	NPC101191
0.9387	High Similarity	NPC156977
0.9387	High Similarity	NPC475155
0.9387	High Similarity	NPC256760
0.9383	High Similarity	NPC223747
0.9383	High Similarity	NPC203050
0.9383	High Similarity	NPC219904
0.9383	High Similarity	NPC225434
0.9383	High Similarity	NPC86008
0.9383	High Similarity	NPC227508
0.9383	High Similarity	NPC120099
0.9379	High Similarity	NPC21100
0.9379	High Similarity	NPC8856
0.9379	High Similarity	NPC197285
0.9379	High Similarity	NPC277174
0.9379	High Similarity	NPC73855
0.9379	High Similarity	NPC113968
0.9379	High Similarity	NPC328940
0.9379	High Similarity	NPC135599
0.9375	High Similarity	NPC29830
0.9375	High Similarity	NPC88043
0.9375	High Similarity	NPC168822
0.9371	High Similarity	NPC182045
0.9341	High Similarity	NPC473072
0.9341	High Similarity	NPC470449
0.9341	High Similarity	NPC470445
0.9341	High Similarity	NPC470447
0.9341	High Similarity	NPC470446
0.9333	High Similarity	NPC257714
0.9333	High Similarity	NPC472992
0.9333	High Similarity	NPC268533
0.9333	High Similarity	NPC472991
0.9333	High Similarity	NPC472380
0.9333	High Similarity	NPC472384
0.9333	High Similarity	NPC472382
0.9329	High Similarity	NPC208668
0.9329	High Similarity	NPC4390
0.9325	High Similarity	NPC79056
0.9325	High Similarity	NPC52353
0.9325	High Similarity	NPC78734
0.9325	High Similarity	NPC293004
0.9325	High Similarity	NPC105095
0.9325	High Similarity	NPC67105
0.9325	High Similarity	NPC206123
0.9325	High Similarity	NPC177731
0.9325	High Similarity	NPC95866
0.9325	High Similarity	NPC44328
0.9325	High Similarity	NPC285197
0.9325	High Similarity	NPC150767
0.9321	High Similarity	NPC116745
0.9321	High Similarity	NPC275454
0.9321	High Similarity	NPC84362
0.9321	High Similarity	NPC223424
0.9321	High Similarity	NPC173637
0.9321	High Similarity	NPC127546
0.9321	High Similarity	NPC52550
0.9321	High Similarity	NPC317489
0.9317	High Similarity	NPC19388
0.9317	High Similarity	NPC284277
0.9317	High Similarity	NPC55786
0.9317	High Similarity	NPC240431
0.9317	High Similarity	NPC165720
0.9317	High Similarity	NPC475497
0.9317	High Similarity	NPC475366
0.9317	High Similarity	NPC277205
0.9317	High Similarity	NPC15358
0.9313	High Similarity	NPC300537
0.9313	High Similarity	NPC127782
0.9286	High Similarity	NPC148710
0.9286	High Similarity	NPC470455
0.9286	High Similarity	NPC470451
0.9277	High Similarity	NPC476620
0.9277	High Similarity	NPC472387
0.9277	High Similarity	NPC476621
0.9277	High Similarity	NPC476618
0.9277	High Similarity	NPC476619
0.9277	High Similarity	NPC476623
0.9277	High Similarity	NPC476622
0.9273	High Similarity	NPC16194
0.9273	High Similarity	NPC220173
0.9273	High Similarity	NPC19108
0.9273	High Similarity	NPC473327
0.9273	High Similarity	NPC198199

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99957 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	333
0.1-0.2	878
0.2-0.3	2000
0.3-0.4	2651
0.4-0.5	1793
0.5-0.6	973
0.6-0.7	369
0.7-0.8	134
0.8-0.85	13
0.85-0.9	9
0.9-0.95	7
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9503	High Similarity	NPD7054	Approved
0.9444	High Similarity	NPD7472	Approved
0.939	High Similarity	NPD4338	Clinical (unspecified phase)
0.9325	High Similarity	NPD7074	Phase 3
0.9268	High Similarity	NPD6797	Phase 2
0.9212	High Similarity	NPD7251	Discontinued
0.9202	High Similarity	NPD3818	Discontinued
0.9157	High Similarity	NPD7808	Phase 3
0.8994	High Similarity	NPD2801	Approved
0.8944	High Similarity	NPD4381	Clinical (unspecified phase)
0.8848	High Similarity	NPD6168	Clinical (unspecified phase)
0.8848	High Similarity	NPD6167	Clinical (unspecified phase)
0.8848	High Similarity	NPD6166	Phase 2
0.8812	High Similarity	NPD1934	Approved
0.869	High Similarity	NPD7804	Clinical (unspecified phase)
0.8642	High Similarity	NPD2393	Clinical (unspecified phase)
0.8537	High Similarity	NPD4868	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD3817	Phase 2
0.8447	Intermediate Similarity	NPD1653	Approved
0.8428	Intermediate Similarity	NPD1511	Approved
0.8424	Intermediate Similarity	NPD3882	Suspended
0.8383	Intermediate Similarity	NPD5494	Approved
0.8344	Intermediate Similarity	NPD4380	Phase 2
0.8323	Intermediate Similarity	NPD1512	Approved
0.8266	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8253	Intermediate Similarity	NPD5402	Approved
0.8218	Intermediate Similarity	NPD6559	Discontinued
0.8084	Intermediate Similarity	NPD1465	Phase 2
0.8047	Intermediate Similarity	NPD7075	Discontinued
0.8046	Intermediate Similarity	NPD5844	Phase 1
0.7989	Intermediate Similarity	NPD7228	Approved
0.7937	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD6801	Discontinued
0.7912	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD7685	Pre-registration
0.7907	Intermediate Similarity	NPD6959	Discontinued
0.7888	Intermediate Similarity	NPD1549	Phase 2
0.787	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD6232	Discontinued
0.7831	Intermediate Similarity	NPD5403	Approved
0.7829	Intermediate Similarity	NPD7473	Discontinued
0.7824	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7802	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD6234	Discontinued
0.7784	Intermediate Similarity	NPD3751	Discontinued
0.7778	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD7819	Suspended
0.7764	Intermediate Similarity	NPD2796	Approved
0.7759	Intermediate Similarity	NPD3787	Discontinued
0.7758	Intermediate Similarity	NPD6799	Approved
0.7751	Intermediate Similarity	NPD7411	Suspended
0.7736	Intermediate Similarity	NPD230	Phase 1
0.7725	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD8313	Approved
0.7722	Intermediate Similarity	NPD8312	Approved
0.7711	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD5401	Approved
0.7706	Intermediate Similarity	NPD37	Approved
0.7702	Intermediate Similarity	NPD1510	Phase 2
0.7701	Intermediate Similarity	NPD7199	Phase 2
0.7701	Intermediate Similarity	NPD1247	Approved
0.7674	Intermediate Similarity	NPD4967	Phase 2
0.7674	Intermediate Similarity	NPD4966	Approved
0.7674	Intermediate Similarity	NPD4965	Approved
0.7637	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6776	Approved
0.7619	Intermediate Similarity	NPD6777	Approved
0.7619	Intermediate Similarity	NPD6781	Approved
0.7619	Intermediate Similarity	NPD6779	Approved
0.7619	Intermediate Similarity	NPD6780	Approved
0.7619	Intermediate Similarity	NPD6782	Approved
0.7619	Intermediate Similarity	NPD6778	Approved
0.7607	Intermediate Similarity	NPD7266	Discontinued
0.7577	Intermediate Similarity	NPD8151	Discontinued
0.7562	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD1613	Approved
0.7516	Intermediate Similarity	NPD447	Suspended
0.7514	Intermediate Similarity	NPD7240	Approved
0.7514	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7696	Phase 3
0.75	Intermediate Similarity	NPD2532	Approved
0.75	Intermediate Similarity	NPD7698	Approved
0.75	Intermediate Similarity	NPD2534	Approved
0.75	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7783	Phase 2
0.75	Intermediate Similarity	NPD7697	Approved
0.75	Intermediate Similarity	NPD7435	Discontinued
0.75	Intermediate Similarity	NPD2533	Approved
0.7486	Intermediate Similarity	NPD919	Approved
0.7485	Intermediate Similarity	NPD6599	Discontinued
0.7474	Intermediate Similarity	NPD7584	Approved
0.7472	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD1240	Approved
0.7453	Intermediate Similarity	NPD943	Approved
0.744	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7701	Phase 2
0.7425	Intermediate Similarity	NPD6190	Approved
0.7416	Intermediate Similarity	NPD3926	Phase 2
0.741	Intermediate Similarity	NPD2800	Approved
0.7407	Intermediate Similarity	NPD1933	Approved
0.7375	Intermediate Similarity	NPD3027	Phase 3
0.7371	Intermediate Similarity	NPD7871	Phase 2
0.7371	Intermediate Similarity	NPD7870	Phase 2
0.7365	Intermediate Similarity	NPD3750	Approved
0.7362	Intermediate Similarity	NPD1607	Approved
0.7358	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD6823	Phase 2
0.7356	Intermediate Similarity	NPD8455	Phase 2
0.7354	Intermediate Similarity	NPD6535	Approved
0.7354	Intermediate Similarity	NPD6534	Approved
0.7333	Intermediate Similarity	NPD2935	Discontinued
0.733	Intermediate Similarity	NPD7699	Phase 2
0.733	Intermediate Similarity	NPD3749	Approved
0.733	Intermediate Similarity	NPD7700	Phase 2
0.7312	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7874	Approved
0.7273	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7768	Phase 2
0.7262	Intermediate Similarity	NPD4628	Phase 3
0.725	Intermediate Similarity	NPD9494	Approved
0.7236	Intermediate Similarity	NPD7801	Approved
0.7229	Intermediate Similarity	NPD1551	Phase 2
0.7222	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD5353	Approved
0.7209	Intermediate Similarity	NPD920	Approved
0.7202	Intermediate Similarity	NPD6674	Discontinued
0.7202	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6844	Discontinued
0.7197	Intermediate Similarity	NPD1091	Approved
0.7165	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6651	Approved
0.7126	Intermediate Similarity	NPD6099	Approved
0.7126	Intermediate Similarity	NPD6100	Approved
0.712	Intermediate Similarity	NPD6212	Phase 3
0.712	Intermediate Similarity	NPD6213	Phase 3
0.712	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD1243	Approved
0.7101	Intermediate Similarity	NPD1652	Phase 2
0.7098	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7085	Intermediate Similarity	NPD7585	Approved
0.7081	Intermediate Similarity	NPD5953	Discontinued
0.7072	Intermediate Similarity	NPD5711	Approved
0.7072	Intermediate Similarity	NPD5710	Approved
0.7066	Intermediate Similarity	NPD3748	Approved
0.7059	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7680	Approved
0.7044	Intermediate Similarity	NPD9269	Phase 2
0.7037	Intermediate Similarity	NPD8150	Discontinued
0.7037	Intermediate Similarity	NPD8434	Phase 2
0.7035	Intermediate Similarity	NPD7583	Approved
0.7029	Intermediate Similarity	NPD3226	Approved
0.702	Intermediate Similarity	NPD8319	Approved
0.702	Intermediate Similarity	NPD8320	Phase 1
0.7019	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6843	Phase 3
0.7	Intermediate Similarity	NPD6841	Approved
0.7	Intermediate Similarity	NPD6842	Approved
0.6995	Remote Similarity	NPD4363	Phase 3
0.6995	Remote Similarity	NPD4360	Phase 2
0.6994	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5124	Phase 1
0.6977	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6973	Remote Similarity	NPD7286	Phase 2
0.6964	Remote Similarity	NPD7033	Discontinued
0.6936	Remote Similarity	NPD7390	Discontinued
0.6932	Remote Similarity	NPD7458	Discontinued
0.6923	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD2313	Discontinued
0.6897	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.689	Remote Similarity	NPD4908	Phase 1
0.689	Remote Similarity	NPD6832	Phase 2
0.6882	Remote Similarity	NPD2346	Discontinued
0.6882	Remote Similarity	NPD2344	Approved
0.6875	Remote Similarity	NPD422	Phase 1
0.6871	Remote Similarity	NPD2798	Approved
0.6867	Remote Similarity	NPD6233	Phase 2
0.6864	Remote Similarity	NPD2799	Discontinued
0.6864	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5242	Approved
0.6842	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD2424	Discontinued
0.6834	Remote Similarity	NPD5005	Approved
0.6834	Remote Similarity	NPD5006	Approved
0.6832	Remote Similarity	NPD9717	Approved
0.6831	Remote Similarity	NPD8127	Discontinued
0.6825	Remote Similarity	NPD7549	Discontinued
0.6816	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD2403	Approved
0.6811	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.681	Remote Similarity	NPD1203	Approved
0.6807	Remote Similarity	NPD4907	Clinical (unspecified phase)

Structure

CID99957 OpenBabel06191715442D 37 40 0 0 1 0 0 0 0 0999 V2000 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 -0.8660 -4.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -1.7321 -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 2 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 5.1962 -1.0000 0.0000 C 0 0 1 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 2 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 -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 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 7 1 0 0 0 0 3 32 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 2 1 1 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 24 2 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 21 2 0 0 0 0 11 36 1 0 0 0 0 12 6 1 1 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 25 1 6 0 0 0 15 18 1 0 0 0 0 15 26 1 6 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 1 0 0 0 18 20 1 0 0 0 0 18 29 1 1 0 0 0 19 22 1 0 0 0 0 19 30 1 1 0 0 0 20 23 1 0 0 0 0 20 31 1 6 0 0 0 21 32 1 0 0 0 0 22 33 1 6 0 0 0 22 35 1 0 0 0 0 23 36 1 1 0 0 0 23 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44139362
ChEMBL	CHEMBL564024
ZINC

Physicochemical Properties

Molecular Weight:	530.16
ALogP:	-4.0303
MLogP:	2.45
XLogP:	-1.969
# Rotatable Bonds:	16
Polar Surface Area:	214.06
# H-Bond Aceptor:	10
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	37

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs