NPASS Natural Product

Natural Product: NPC255799

Natural Product ID:	NPC255799
Common Name:	Pedunculosumoside A
IUPAC Name:	7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Synonyms:	Pedunculosumoside A
Molecular Formula:	C39H50O22
Standard InCHIKey:	XWEFVEFGSLLUFG-LKAUHASFSA-N
Standard InCHI:	InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)CO)c2cc(O)c(c(c2)CC=C(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[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
NPO31176	Ophioglossum pedunculosum	Species	Ophioglossaceae	Eukaryota	Whole Plants			PMID[21401115]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	238000	nM	21401115
NPT2	Others	Unspecified		CC50	>	200000	nM	21401115

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 NPC255799 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	340
0.1-0.2	1306
0.2-0.3	2624
0.3-0.4	5932
0.4-0.5	6343
0.5-0.6	3670
0.6-0.7	3581
0.7-0.8	4196
0.8-0.85	1636
0.85-0.9	855
0.9-0.95	374
0.95-1	32

Similarity Score	Similarity Level	Natural Product ID
0.9877	High Similarity	NPC25724
0.9756	High Similarity	NPC208668
0.9697	High Similarity	NPC198199
0.9695	High Similarity	NPC180918
0.9695	High Similarity	NPC256760
0.9634	High Similarity	NPC177731
0.9634	High Similarity	NPC79056
0.9634	High Similarity	NPC105095
0.9634	High Similarity	NPC44328
0.9634	High Similarity	NPC78734
0.9634	High Similarity	NPC150767
0.9634	High Similarity	NPC218488
0.9632	High Similarity	NPC477502
0.9581	High Similarity	NPC120952
0.9581	High Similarity	NPC89052
0.9581	High Similarity	NPC251417
0.9573	High Similarity	NPC105283
0.9573	High Similarity	NPC195257
0.9573	High Similarity	NPC86008
0.9573	High Similarity	NPC293629
0.9573	High Similarity	NPC209296
0.9573	High Similarity	NPC43587
0.9524	High Similarity	NPC192539
0.9521	High Similarity	NPC219043
0.9521	High Similarity	NPC14187
0.9521	High Similarity	NPC292019
0.9521	High Similarity	NPC202908
0.9521	High Similarity	NPC122467
0.9521	High Similarity	NPC48984
0.9515	High Similarity	NPC231194
0.9515	High Similarity	NPC51326
0.9509	High Similarity	NPC15358
0.9471	High Similarity	NPC148710
0.9461	High Similarity	NPC476472
0.9461	High Similarity	NPC16194
0.9461	High Similarity	NPC294629
0.9461	High Similarity	NPC294815
0.9461	High Similarity	NPC473327
0.9461	High Similarity	NPC220173
0.9461	High Similarity	NPC19108
0.9461	High Similarity	NPC102028
0.9461	High Similarity	NPC142996
0.9455	High Similarity	NPC227508
0.9451	High Similarity	NPC236934
0.9451	High Similarity	NPC5778
0.9451	High Similarity	NPC115674
0.9451	High Similarity	NPC210073
0.9451	High Similarity	NPC8856
0.9448	High Similarity	NPC222936
0.9448	High Similarity	NPC284960
0.9401	High Similarity	NPC239549
0.9401	High Similarity	NPC236191
0.9401	High Similarity	NPC204693
0.9401	High Similarity	NPC51774
0.9398	High Similarity	NPC285197
0.9398	High Similarity	NPC52353
0.9398	High Similarity	NPC67105
0.9394	High Similarity	NPC229729
0.9394	High Similarity	NPC275454
0.939	High Similarity	NPC475366
0.939	High Similarity	NPC22832
0.939	High Similarity	NPC284277
0.939	High Similarity	NPC311830
0.939	High Similarity	NPC475497
0.9387	High Similarity	NPC473043
0.936	High Similarity	NPC64755
0.9357	High Similarity	NPC49690
0.9357	High Similarity	NPC318119
0.9349	High Similarity	NPC241196
0.9349	High Similarity	NPC475261
0.9349	High Similarity	NPC173837
0.9341	High Similarity	NPC156977
0.9341	High Similarity	NPC261254
0.9341	High Similarity	NPC203259
0.9341	High Similarity	NPC471725
0.9341	High Similarity	NPC471748
0.9341	High Similarity	NPC176740
0.9341	High Similarity	NPC301683
0.9341	High Similarity	NPC3583
0.9341	High Similarity	NPC26230
0.9341	High Similarity	NPC134532
0.9341	High Similarity	NPC267254
0.9341	High Similarity	NPC155877
0.9341	High Similarity	NPC60735
0.9341	High Similarity	NPC33054
0.9341	High Similarity	NPC259152
0.9337	High Similarity	NPC61791
0.9337	High Similarity	NPC229687
0.9329	High Similarity	NPC88023
0.9329	High Similarity	NPC191306
0.9329	High Similarity	NPC19709
0.9329	High Similarity	NPC257566
0.9329	High Similarity	NPC270335
0.9329	High Similarity	NPC309025
0.9329	High Similarity	NPC29830
0.9329	High Similarity	NPC243930
0.9329	High Similarity	NPC124155
0.9306	High Similarity	NPC473618
0.9302	High Similarity	NPC295625
0.9302	High Similarity	NPC470719
0.9302	High Similarity	NPC473554
0.9298	High Similarity	NPC321916
0.9298	High Similarity	NPC132111
0.9294	High Similarity	NPC110941
0.9294	High Similarity	NPC473571
0.9294	High Similarity	NPC470443
0.9294	High Similarity	NPC473895
0.9294	High Similarity	NPC473682
0.9294	High Similarity	NPC470444
0.9294	High Similarity	NPC241423
0.9294	High Similarity	NPC126784
0.929	High Similarity	NPC169733
0.929	High Similarity	NPC471669
0.929	High Similarity	NPC473862
0.929	High Similarity	NPC89127
0.9281	High Similarity	NPC156869
0.9281	High Similarity	NPC21190
0.9281	High Similarity	NPC293004
0.9281	High Similarity	NPC254855
0.9281	High Similarity	NPC136042
0.9281	High Similarity	NPC29958
0.9281	High Similarity	NPC255157
0.9281	High Similarity	NPC67326
0.9281	High Similarity	NPC22195
0.9281	High Similarity	NPC224462
0.9281	High Similarity	NPC194483
0.9281	High Similarity	NPC259896
0.9281	High Similarity	NPC183357
0.9281	High Similarity	NPC95866
0.9277	High Similarity	NPC325555
0.9277	High Similarity	NPC265530
0.9277	High Similarity	NPC45400
0.9277	High Similarity	NPC226304
0.9268	High Similarity	NPC189142
0.9268	High Similarity	NPC127782
0.9268	High Similarity	NPC475382
0.9268	High Similarity	NPC190450
0.9268	High Similarity	NPC300537
0.9268	High Similarity	NPC77660
0.9268	High Similarity	NPC44947
0.9264	High Similarity	NPC110349
0.9249	High Similarity	NPC179947
0.9244	High Similarity	NPC470720
0.9244	High Similarity	NPC470713
0.9244	High Similarity	NPC470455
0.9244	High Similarity	NPC460984
0.9244	High Similarity	NPC275977
0.9244	High Similarity	NPC470717
0.9244	High Similarity	NPC223860
0.9244	High Similarity	NPC249560
0.9244	High Similarity	NPC21359
0.9244	High Similarity	NPC470451
0.9244	High Similarity	NPC25946
0.9235	High Similarity	NPC168584
0.9231	High Similarity	NPC472607
0.9231	High Similarity	NPC108202
0.9226	High Similarity	NPC288152
0.9226	High Similarity	NPC9002
0.9226	High Similarity	NPC307518
0.9226	High Similarity	NPC475155
0.9226	High Similarity	NPC257011
0.9226	High Similarity	NPC137871
0.9226	High Similarity	NPC205076
0.9226	High Similarity	NPC235575
0.9226	High Similarity	NPC48773
0.9222	High Similarity	NPC45638
0.9222	High Similarity	NPC58053
0.9222	High Similarity	NPC203050
0.9222	High Similarity	NPC472383
0.9222	High Similarity	NPC95855
0.9222	High Similarity	NPC170675
0.9222	High Similarity	NPC225434
0.9222	High Similarity	NPC112755
0.9222	High Similarity	NPC186807
0.9222	High Similarity	NPC5319
0.9222	High Similarity	NPC226294
0.9222	High Similarity	NPC475942
0.9222	High Similarity	NPC120099
0.9222	High Similarity	NPC477165
0.9222	High Similarity	NPC183036
0.9222	High Similarity	NPC270578
0.9222	High Similarity	NPC471457
0.9222	High Similarity	NPC201292
0.9222	High Similarity	NPC52382
0.9222	High Similarity	NPC223747
0.9222	High Similarity	NPC210042
0.9222	High Similarity	NPC93337
0.9222	High Similarity	NPC105025
0.9222	High Similarity	NPC472381
0.9222	High Similarity	NPC469931
0.9222	High Similarity	NPC219904
0.9217	High Similarity	NPC99957
0.9217	High Similarity	NPC181616
0.9217	High Similarity	NPC197285
0.9217	High Similarity	NPC113968
0.9217	High Similarity	NPC277174
0.9217	High Similarity	NPC70441
0.9217	High Similarity	NPC73855
0.9217	High Similarity	NPC135599
0.9217	High Similarity	NPC328940

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC255799 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	349
0.1-0.2	911
0.2-0.3	1870
0.3-0.4	2673
0.4-0.5	1865
0.5-0.6	954
0.6-0.7	373
0.7-0.8	127
0.8-0.85	22
0.85-0.9	9
0.9-0.95	5
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9634	High Similarity	NPD7472	Approved
0.9634	High Similarity	NPD7074	Phase 3
0.9573	High Similarity	NPD7054	Approved
0.9461	High Similarity	NPD7808	Phase 3
0.9401	High Similarity	NPD7251	Discontinued
0.9341	High Similarity	NPD6797	Phase 2
0.9222	High Similarity	NPD7804	Clinical (unspecified phase)
0.9048	High Similarity	NPD3818	Discontinued
0.8929	High Similarity	NPD6167	Clinical (unspecified phase)
0.8929	High Similarity	NPD6166	Phase 2
0.8929	High Similarity	NPD6168	Clinical (unspecified phase)
0.8909	High Similarity	NPD4381	Clinical (unspecified phase)
0.8895	High Similarity	NPD4338	Clinical (unspecified phase)
0.8841	High Similarity	NPD2393	Clinical (unspecified phase)
0.878	High Similarity	NPD1934	Approved
0.8545	High Similarity	NPD4380	Phase 2
0.8503	High Similarity	NPD2801	Approved
0.8457	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8409	Intermediate Similarity	NPD6559	Discontinued
0.8402	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8353	Intermediate Similarity	NPD7075	Discontinued
0.8343	Intermediate Similarity	NPD3817	Phase 2
0.8293	Intermediate Similarity	NPD1511	Approved
0.8256	Intermediate Similarity	NPD5494	Approved
0.8235	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD8312	Approved
0.8212	Intermediate Similarity	NPD8313	Approved
0.8208	Intermediate Similarity	NPD6959	Discontinued
0.8193	Intermediate Similarity	NPD1512	Approved
0.8187	Intermediate Similarity	NPD3882	Suspended
0.8182	Intermediate Similarity	NPD7228	Approved
0.8176	Intermediate Similarity	NPD7819	Suspended
0.8176	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD6801	Discontinued
0.8098	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8034	Intermediate Similarity	NPD5844	Phase 1
0.8031	Intermediate Similarity	NPD8151	Discontinued
0.8023	Intermediate Similarity	NPD7473	Discontinued
0.7989	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD1465	Phase 2
0.7965	Intermediate Similarity	NPD8455	Phase 2
0.7955	Intermediate Similarity	NPD6232	Discontinued
0.7953	Intermediate Similarity	NPD7411	Suspended
0.7927	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD7685	Pre-registration
0.7882	Intermediate Similarity	NPD1653	Approved
0.7879	Intermediate Similarity	NPD1549	Phase 2
0.7865	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD5402	Approved
0.7802	Intermediate Similarity	NPD7240	Approved
0.7784	Intermediate Similarity	NPD6234	Discontinued
0.7766	Intermediate Similarity	NPD7783	Phase 2
0.7766	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD2796	Approved
0.7744	Intermediate Similarity	NPD7584	Approved
0.773	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD5403	Approved
0.7719	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD37	Approved
0.7697	Intermediate Similarity	NPD1510	Phase 2
0.7697	Intermediate Similarity	NPD7199	Phase 2
0.768	Intermediate Similarity	NPD7698	Approved
0.768	Intermediate Similarity	NPD7696	Phase 3
0.768	Intermediate Similarity	NPD7697	Approved
0.767	Intermediate Similarity	NPD7768	Phase 2
0.767	Intermediate Similarity	NPD4967	Phase 2
0.767	Intermediate Similarity	NPD4965	Approved
0.767	Intermediate Similarity	NPD4966	Approved
0.7647	Intermediate Similarity	NPD6799	Approved
0.7617	Intermediate Similarity	NPD6776	Approved
0.7617	Intermediate Similarity	NPD6781	Approved
0.7617	Intermediate Similarity	NPD6780	Approved
0.7617	Intermediate Similarity	NPD6777	Approved
0.7617	Intermediate Similarity	NPD6782	Approved
0.7617	Intermediate Similarity	NPD6779	Approved
0.7617	Intermediate Similarity	NPD6778	Approved
0.7614	Intermediate Similarity	NPD7701	Phase 2
0.7605	Intermediate Similarity	NPD7266	Discontinued
0.7602	Intermediate Similarity	NPD5401	Approved
0.759	Intermediate Similarity	NPD7435	Discontinued
0.7584	Intermediate Similarity	NPD919	Approved
0.7582	Intermediate Similarity	NPD3751	Discontinued
0.7561	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD1613	Approved
0.7556	Intermediate Similarity	NPD3787	Discontinued
0.7551	Intermediate Similarity	NPD7871	Phase 2
0.7551	Intermediate Similarity	NPD7870	Phase 2
0.7514	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD7699	Phase 2
0.7513	Intermediate Similarity	NPD7700	Phase 2
0.75	Intermediate Similarity	NPD1247	Approved
0.7486	Intermediate Similarity	NPD6599	Discontinued
0.7462	Intermediate Similarity	NPD8319	Approved
0.7462	Intermediate Similarity	NPD8320	Phase 1
0.7461	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD1240	Approved
0.745	Intermediate Similarity	NPD7874	Approved
0.745	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7449	Intermediate Similarity	NPD6823	Phase 2
0.7442	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD7801	Approved
0.7412	Intermediate Similarity	NPD6674	Discontinued
0.7399	Intermediate Similarity	NPD2532	Approved
0.7399	Intermediate Similarity	NPD2534	Approved
0.7399	Intermediate Similarity	NPD2533	Approved
0.7385	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD3027	Phase 3
0.7368	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD3750	Approved
0.7365	Intermediate Similarity	NPD1607	Approved
0.7362	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD6535	Approved
0.7358	Intermediate Similarity	NPD6534	Approved
0.735	Intermediate Similarity	NPD7585	Approved
0.7349	Intermediate Similarity	NPD943	Approved
0.7347	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD2935	Discontinued
0.733	Intermediate Similarity	NPD7458	Discontinued
0.7323	Intermediate Similarity	NPD7680	Approved
0.7322	Intermediate Similarity	NPD3926	Phase 2
0.7317	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD8150	Discontinued
0.731	Intermediate Similarity	NPD2800	Approved
0.731	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD230	Phase 1
0.7305	Intermediate Similarity	NPD1933	Approved
0.73	Intermediate Similarity	NPD7583	Approved
0.7267	Intermediate Similarity	NPD4628	Phase 3
0.7262	Intermediate Similarity	NPD6651	Approved
0.7241	Intermediate Similarity	NPD7390	Discontinued
0.7238	Intermediate Similarity	NPD3749	Approved
0.7229	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD8434	Phase 2
0.7216	Intermediate Similarity	NPD920	Approved
0.7209	Intermediate Similarity	NPD1243	Approved
0.7196	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD5953	Discontinued
0.7179	Intermediate Similarity	NPD4363	Phase 3
0.7179	Intermediate Similarity	NPD4360	Phase 2
0.7166	Intermediate Similarity	NPD7286	Phase 2
0.7135	Intermediate Similarity	NPD1551	Phase 2
0.7135	Intermediate Similarity	NPD6100	Approved
0.7135	Intermediate Similarity	NPD3226	Approved
0.7135	Intermediate Similarity	NPD6099	Approved
0.7128	Intermediate Similarity	NPD6213	Phase 3
0.7128	Intermediate Similarity	NPD6212	Phase 3
0.7128	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD6190	Approved
0.7102	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD447	Suspended
0.7095	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD3748	Approved
0.7069	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD7930	Approved
0.7027	Intermediate Similarity	NPD8127	Discontinued
0.7024	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD2313	Discontinued
0.7006	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5124	Phase 1
0.7	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD2346	Discontinued
0.6989	Remote Similarity	NPD5711	Approved
0.6989	Remote Similarity	NPD5710	Approved
0.6977	Remote Similarity	NPD2799	Discontinued
0.6977	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD7033	Discontinued
0.6961	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.694	Remote Similarity	NPD5353	Approved
0.693	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.693	Remote Similarity	NPD8059	Phase 3
0.6923	Remote Similarity	NPD6841	Approved
0.6923	Remote Similarity	NPD6843	Phase 3
0.6923	Remote Similarity	NPD6842	Approved
0.6923	Remote Similarity	NPD6844	Discontinued
0.6915	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6832	Phase 2
0.6905	Remote Similarity	NPD4908	Phase 1
0.689	Remote Similarity	NPD1091	Approved
0.6886	Remote Similarity	NPD2798	Approved
0.6879	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD9494	Approved
0.6829	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD7097	Phase 1
0.6818	Remote Similarity	NPD1652	Phase 2
0.6809	Remote Similarity	NPD7229	Phase 3
0.6807	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4361	Phase 2
0.68	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.68	Remote Similarity	NPD2344	Approved
0.6788	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD8285	Discontinued

Structure

CID255799 OpenBabel06191716062D 61 66 0 0 1 0 0 0 0 0999 V2000 -8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 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 -2.5981 1.5000 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 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 -11.2583 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 1 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 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 -12.1244 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 -10.3923 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 20 2 0 0 0 0 9 17 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 35 1 0 0 0 0 15 34 1 0 0 0 0 16 55 1 0 0 0 0 17 25 1 0 0 0 0 17 34 2 0 0 0 0 18 24 2 0 0 0 0 18 44 1 0 0 0 0 19 35 2 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 21 10 1 6 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 22 11 1 1 0 0 0 22 27 1 0 0 0 0 22 58 1 0 0 0 0 23 12 1 1 0 0 0 23 28 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 25 46 2 0 0 0 0 26 29 1 0 0 0 0 26 47 1 1 0 0 0 27 30 1 0 0 0 0 27 48 1 6 0 0 0 28 31 1 0 0 0 0 28 49 1 6 0 0 0 29 32 1 0 0 0 0 29 50 1 6 0 0 0 30 33 1 0 0 0 0 30 51 1 1 0 0 0 31 36 1 0 0 0 0 31 52 1 1 0 0 0 32 37 1 0 0 0 0 32 53 1 1 0 0 0 33 38 1 0 0 0 0 33 54 1 6 0 0 0 34 56 1 0 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 36 61 1 6 0 0 0 37 57 1 0 0 0 0 37 60 1 6 0 0 0 38 58 1 0 0 0 0 38 61 1 1 0 0 0 39 55 1 1 0 0 0 39 59 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	52951627
ChEMBL	CHEMBL1773496
ZINC

Physicochemical Properties

Molecular Weight:	870.28
ALogP:	-6.2457
MLogP:	3.33
XLogP:	-2.106
# Rotatable Bonds:	29
Polar Surface Area:	364.9
# H-Bond Aceptor:	17
# H-Bond Donor:	14
# Rings:	6
# Heavy Atoms:	61

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