NPASS Natural Product

Natural Product: NPC222455

Natural Product ID:	NPC222455
Common Name:	1,3-Dihydroxy-9,10-Anthraquinone 3-O-Beta-D-Glucoside
IUPAC Name:	1-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Synonyms:	Xanthopupurin 3-O-beta-D-glucoside
Molecular Formula:	C20H18O9
Standard InCHIKey:	MVYMTRGKWWWUAR-DBTZYBQZSA-N
Standard InCHI:	InChI=1S/C20H18O9/c21-7-13-17(25)18(26)19(27)20(29-13)28-8-5-11-14(12(22)6-8)16(24)10-4-2-1-3-9(10)15(11)23/h1-6,13,17-22,25-27H,7H2/t13-,17-,18+,19-,20-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2c(C3=O)cccc2)[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
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota				PMID[8176404]

Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Others	4

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	65.5	%	23317013
NPT2	Others	Unspecified	Activity	=	0	%	10924160
NPT2	Others	Unspecified	Activity	=	85.2	%	PubChem BioAssay data set
NPT2	Others	Unspecified	Activity	=	71.9	%	20674375

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 NPC222455 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	354
0.1-0.2	1199
0.2-0.3	2327
0.3-0.4	5100
0.4-0.5	6674
0.5-0.6	4027
0.6-0.7	3338
0.7-0.8	4295
0.8-0.85	2322
0.85-0.9	1099
0.9-0.95	138
0.95-1	16

Similarity Score	Similarity Level	Natural Product ID
0.9753	High Similarity	NPC3718
0.9752	High Similarity	NPC76128
0.9752	High Similarity	NPC271385
0.9752	High Similarity	NPC30432
0.9752	High Similarity	NPC111536
0.9752	High Similarity	NPC5029
0.9693	High Similarity	NPC475246
0.9632	High Similarity	NPC68381
0.9576	High Similarity	NPC277710
0.9576	High Similarity	NPC153578
0.9576	High Similarity	NPC299149
0.9576	High Similarity	NPC114257
0.9573	High Similarity	NPC475233
0.9573	High Similarity	NPC46958
0.9518	High Similarity	NPC477860
0.9518	High Similarity	NPC475161
0.9458	High Similarity	NPC212290
0.9451	High Similarity	NPC98776
0.9448	High Similarity	NPC298778
0.9437	High Similarity	NPC101116
0.9437	High Similarity	NPC212099
0.9394	High Similarity	NPC146803
0.9387	High Similarity	NPC259905
0.9383	High Similarity	NPC178851
0.9349	High Similarity	NPC87583
0.9333	High Similarity	NPC472054
0.9333	High Similarity	NPC85368
0.9333	High Similarity	NPC199357
0.9317	High Similarity	NPC278329
0.9317	High Similarity	NPC146837
0.9313	High Similarity	NPC472320
0.9313	High Similarity	NPC271479
0.9308	High Similarity	NPC313163
0.9308	High Similarity	NPC258035
0.9308	High Similarity	NPC156457
0.9308	High Similarity	NPC161749
0.9308	High Similarity	NPC197896
0.9294	High Similarity	NPC105591
0.9277	High Similarity	NPC474345
0.925	High Similarity	NPC73511
0.925	High Similarity	NPC308265
0.9245	High Similarity	NPC170475
0.9245	High Similarity	NPC261866
0.9217	High Similarity	NPC213052
0.9207	High Similarity	NPC45400
0.9202	High Similarity	NPC165720
0.9202	High Similarity	NPC178281
0.9198	High Similarity	NPC216752
0.9193	High Similarity	NPC328093
0.9187	High Similarity	NPC23817
0.9182	High Similarity	NPC99233
0.9182	High Similarity	NPC26195
0.9182	High Similarity	NPC169248
0.9182	High Similarity	NPC97052
0.9182	High Similarity	NPC39351
0.9182	High Similarity	NPC72649
0.9177	High Similarity	NPC259767
0.9177	High Similarity	NPC259182
0.9177	High Similarity	NPC121001
0.9177	High Similarity	NPC88484
0.9172	High Similarity	NPC315221
0.9162	High Similarity	NPC199533
0.9162	High Similarity	NPC470454
0.9152	High Similarity	NPC229687
0.9141	High Similarity	NPC29830
0.9141	High Similarity	NPC168822
0.9141	High Similarity	NPC88043
0.9136	High Similarity	NPC47923
0.9136	High Similarity	NPC303913
0.9125	High Similarity	NPC206378
0.9125	High Similarity	NPC45165
0.9119	High Similarity	NPC39360
0.9119	High Similarity	NPC29763
0.9119	High Similarity	NPC106625
0.9119	High Similarity	NPC210003
0.9119	High Similarity	NPC143851
0.9119	High Similarity	NPC83283
0.9118	High Similarity	NPC313452
0.9102	High Similarity	NPC203751
0.9096	High Similarity	NPC44558
0.9096	High Similarity	NPC105511
0.9096	High Similarity	NPC471416
0.9096	High Similarity	NPC204937
0.9096	High Similarity	NPC34287
0.9096	High Similarity	NPC149011
0.9091	High Similarity	NPC229729
0.9091	High Similarity	NPC249977
0.9085	High Similarity	NPC7752
0.9085	High Similarity	NPC478022
0.9085	High Similarity	NPC478020
0.908	High Similarity	NPC131745
0.908	High Similarity	NPC189142
0.908	High Similarity	NPC300537
0.908	High Similarity	NPC44947
0.908	High Similarity	NPC77660
0.908	High Similarity	NPC472876
0.908	High Similarity	NPC259834
0.908	High Similarity	NPC127782
0.9074	High Similarity	NPC200708
0.9068	High Similarity	NPC177742
0.9068	High Similarity	NPC6985
0.9068	High Similarity	NPC43638
0.9064	High Similarity	NPC231254
0.9062	High Similarity	NPC95090
0.9062	High Similarity	NPC27408
0.9048	High Similarity	NPC63105
0.9042	High Similarity	NPC67134
0.9042	High Similarity	NPC48773
0.9042	High Similarity	NPC47140
0.9042	High Similarity	NPC205076
0.9042	High Similarity	NPC307518
0.9036	High Similarity	NPC170675
0.9036	High Similarity	NPC112755
0.9036	High Similarity	NPC471457
0.9036	High Similarity	NPC473202
0.9036	High Similarity	NPC472381
0.9036	High Similarity	NPC472383
0.903	High Similarity	NPC70441
0.903	High Similarity	NPC236934
0.903	High Similarity	NPC5778
0.9024	High Similarity	NPC257566
0.9024	High Similarity	NPC124155
0.9024	High Similarity	NPC309025
0.9024	High Similarity	NPC243930
0.9024	High Similarity	NPC66087
0.9024	High Similarity	NPC191306
0.9024	High Similarity	NPC179198
0.9024	High Similarity	NPC270335
0.9024	High Similarity	NPC19709
0.9024	High Similarity	NPC278419
0.9024	High Similarity	NPC183672
0.9024	High Similarity	NPC88023
0.9018	High Similarity	NPC270675
0.9018	High Similarity	NPC477629
0.9018	High Similarity	NPC472994
0.9018	High Similarity	NPC195685
0.9018	High Similarity	NPC210961
0.9018	High Similarity	NPC477628
0.9012	High Similarity	NPC43761
0.9006	High Similarity	NPC293227
0.9006	High Similarity	NPC473717
0.9006	High Similarity	NPC127406
0.9006	High Similarity	NPC78492
0.9006	High Similarity	NPC203500
0.9006	High Similarity	NPC323593
0.9006	High Similarity	NPC149368
0.9006	High Similarity	NPC208152
0.9006	High Similarity	NPC265480
0.9006	High Similarity	NPC473631
0.9006	High Similarity	NPC475662
0.9006	High Similarity	NPC307938
0.9	High Similarity	NPC84494
0.9	High Similarity	NPC245059
0.9	High Similarity	NPC185103
0.8994	High Similarity	NPC289876
0.8994	High Similarity	NPC102053
0.8988	High Similarity	NPC175230
0.8988	High Similarity	NPC168789
0.8988	High Similarity	NPC172033
0.8988	High Similarity	NPC88560
0.8982	High Similarity	NPC183357
0.8982	High Similarity	NPC22195
0.8982	High Similarity	NPC474434
0.8982	High Similarity	NPC224462
0.8982	High Similarity	NPC218488
0.8982	High Similarity	NPC78734
0.8982	High Similarity	NPC76047
0.8982	High Similarity	NPC212748
0.8982	High Similarity	NPC150767
0.8982	High Similarity	NPC231194
0.8982	High Similarity	NPC51326
0.8982	High Similarity	NPC21190
0.8976	High Similarity	NPC58716
0.8976	High Similarity	NPC477502
0.8976	High Similarity	NPC45618
0.8976	High Similarity	NPC146792
0.8976	High Similarity	NPC93099
0.8976	High Similarity	NPC63470
0.8976	High Similarity	NPC92565
0.8976	High Similarity	NPC135345
0.8976	High Similarity	NPC160156
0.8976	High Similarity	NPC116745
0.897	High Similarity	NPC311830
0.897	High Similarity	NPC277205
0.897	High Similarity	NPC99216
0.897	High Similarity	NPC22832
0.8963	High Similarity	NPC473043
0.8963	High Similarity	NPC190450
0.896	High Similarity	NPC65489
0.8957	High Similarity	NPC97285
0.8957	High Similarity	NPC153342
0.8957	High Similarity	NPC271270
0.8957	High Similarity	NPC142860
0.8957	High Similarity	NPC246469
0.8951	High Similarity	NPC44931
0.8951	High Similarity	NPC108831
0.8951	High Similarity	NPC129827
0.8951	High Similarity	NPC197304
0.8951	High Similarity	NPC133671
0.8951	High Similarity	NPC122809

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC222455 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	355
0.1-0.2	875
0.2-0.3	1648
0.3-0.4	2626
0.4-0.5	1891
0.5-0.6	1111
0.6-0.7	440
0.7-0.8	131
0.8-0.85	62
0.85-0.9	21
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9308	High Similarity	NPD4381	Clinical (unspecified phase)
0.8976	High Similarity	NPD3818	Discontinued
0.8869	High Similarity	NPD7074	Phase 3
0.8812	High Similarity	NPD4380	Phase 2
0.881	High Similarity	NPD7054	Approved
0.881	High Similarity	NPD7804	Clinical (unspecified phase)
0.8765	High Similarity	NPD6559	Discontinued
0.8757	High Similarity	NPD7472	Approved
0.8743	High Similarity	NPD7879	Clinical (unspecified phase)
0.8713	High Similarity	NPD4338	Clinical (unspecified phase)
0.8706	High Similarity	NPD6797	Phase 2
0.8663	High Similarity	NPD8312	Approved
0.8663	High Similarity	NPD8313	Approved
0.8655	High Similarity	NPD7251	Discontinued
0.8605	High Similarity	NPD7808	Phase 3
0.8563	High Similarity	NPD6959	Discontinued
0.8545	High Similarity	NPD4868	Clinical (unspecified phase)
0.8537	High Similarity	NPD2393	Clinical (unspecified phase)
0.8537	High Similarity	NPD7819	Suspended
0.8521	High Similarity	NPD6168	Clinical (unspecified phase)
0.8521	High Similarity	NPD6167	Clinical (unspecified phase)
0.8521	High Similarity	NPD6166	Phase 2
0.8494	Intermediate Similarity	NPD7075	Discontinued
0.8476	Intermediate Similarity	NPD1934	Approved
0.8421	Intermediate Similarity	NPD3751	Discontinued
0.8407	Intermediate Similarity	NPD6782	Approved
0.8407	Intermediate Similarity	NPD6780	Approved
0.8407	Intermediate Similarity	NPD6776	Approved
0.8407	Intermediate Similarity	NPD6781	Approved
0.8407	Intermediate Similarity	NPD6777	Approved
0.8407	Intermediate Similarity	NPD6779	Approved
0.8407	Intermediate Similarity	NPD6778	Approved
0.8402	Intermediate Similarity	NPD6232	Discontinued
0.8373	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8372	Intermediate Similarity	NPD5844	Phase 1
0.8363	Intermediate Similarity	NPD7473	Discontinued
0.8354	Intermediate Similarity	NPD1549	Phase 2
0.8313	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD7411	Suspended
0.8291	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8291	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.827	Intermediate Similarity	NPD7435	Discontinued
0.8263	Intermediate Similarity	NPD5402	Approved
0.8253	Intermediate Similarity	NPD6801	Discontinued
0.8245	Intermediate Similarity	NPD8151	Discontinued
0.8204	Intermediate Similarity	NPD2801	Approved
0.8187	Intermediate Similarity	NPD3787	Discontinued
0.8176	Intermediate Similarity	NPD5494	Approved
0.8172	Intermediate Similarity	NPD7698	Approved
0.8172	Intermediate Similarity	NPD7697	Approved
0.8172	Intermediate Similarity	NPD7696	Phase 3
0.8171	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD3749	Approved
0.816	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8132	Intermediate Similarity	NPD6535	Approved
0.8132	Intermediate Similarity	NPD6534	Approved
0.8128	Intermediate Similarity	NPD7870	Phase 2
0.8128	Intermediate Similarity	NPD7871	Phase 2
0.8107	Intermediate Similarity	NPD3882	Suspended
0.8103	Intermediate Similarity	NPD7228	Approved
0.8098	Intermediate Similarity	NPD1511	Approved
0.8095	Intermediate Similarity	NPD7701	Phase 2
0.8095	Intermediate Similarity	NPD1465	Phase 2
0.8092	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD3226	Approved
0.8061	Intermediate Similarity	NPD5403	Approved
0.805	Intermediate Similarity	NPD1510	Phase 2
0.8047	Intermediate Similarity	NPD3817	Phase 2
0.8036	Intermediate Similarity	NPD37	Approved
0.8025	Intermediate Similarity	NPD3750	Approved
0.8024	Intermediate Similarity	NPD6599	Discontinued
0.8021	Intermediate Similarity	NPD6823	Phase 2
0.8012	Intermediate Similarity	NPD6234	Discontinued
0.8011	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.801	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.801	Intermediate Similarity	NPD7874	Approved
0.8	Intermediate Similarity	NPD4967	Phase 2
0.8	Intermediate Similarity	NPD1512	Approved
0.8	Intermediate Similarity	NPD7699	Phase 2
0.8	Intermediate Similarity	NPD2796	Approved
0.8	Intermediate Similarity	NPD4966	Approved
0.8	Intermediate Similarity	NPD4965	Approved
0.8	Intermediate Similarity	NPD7700	Phase 2
0.7988	Intermediate Similarity	NPD6799	Approved
0.7969	Intermediate Similarity	NPD7801	Approved
0.7969	Intermediate Similarity	NPD7783	Phase 2
0.7969	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD2532	Approved
0.7939	Intermediate Similarity	NPD2533	Approved
0.7939	Intermediate Similarity	NPD2534	Approved
0.7939	Intermediate Similarity	NPD5401	Approved
0.7919	Intermediate Similarity	NPD7199	Phase 2
0.7895	Intermediate Similarity	NPD7768	Phase 2
0.7882	Intermediate Similarity	NPD8455	Phase 2
0.788	Intermediate Similarity	NPD6213	Phase 3
0.788	Intermediate Similarity	NPD6212	Phase 3
0.788	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7845	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD8320	Phase 1
0.7842	Intermediate Similarity	NPD8319	Approved
0.7826	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD1607	Approved
0.7805	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD4628	Phase 3
0.7799	Intermediate Similarity	NPD1240	Approved
0.7791	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.776	Intermediate Similarity	NPD7584	Approved
0.7751	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD2346	Discontinued
0.7727	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD7240	Approved
0.7716	Intermediate Similarity	NPD3748	Approved
0.7705	Intermediate Similarity	NPD8150	Discontinued
0.7692	Intermediate Similarity	NPD1653	Approved
0.7669	Intermediate Similarity	NPD1551	Phase 2
0.7665	Intermediate Similarity	NPD7390	Discontinued
0.7647	Intermediate Similarity	NPD7458	Discontinued
0.7636	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD7685	Pre-registration
0.7619	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7612	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD8434	Phase 2
0.7569	Intermediate Similarity	NPD5953	Discontinued
0.7561	Intermediate Similarity	NPD2935	Discontinued
0.753	Intermediate Similarity	NPD2800	Approved
0.7528	Intermediate Similarity	NPD3926	Phase 2
0.7526	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD5710	Approved
0.7472	Intermediate Similarity	NPD5711	Approved
0.7469	Intermediate Similarity	NPD1613	Approved
0.7469	Intermediate Similarity	NPD943	Approved
0.7469	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD1470	Approved
0.7455	Intermediate Similarity	NPD6100	Approved
0.7455	Intermediate Similarity	NPD6099	Approved
0.7448	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD8059	Phase 3
0.7427	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD920	Approved
0.7425	Intermediate Similarity	NPD6674	Discontinued
0.7412	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD2344	Approved
0.7394	Intermediate Similarity	NPD2799	Discontinued
0.7381	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6273	Approved
0.7363	Intermediate Similarity	NPD7286	Phase 2
0.736	Intermediate Similarity	NPD7585	Approved
0.7353	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD5404	Approved
0.7349	Intermediate Similarity	NPD5405	Approved
0.7349	Intermediate Similarity	NPD5406	Approved
0.7349	Intermediate Similarity	NPD5408	Approved
0.7346	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD2313	Discontinued
0.7337	Intermediate Similarity	NPD6190	Approved
0.7329	Intermediate Similarity	NPD4908	Phase 1
0.7318	Intermediate Similarity	NPD1247	Approved
0.731	Intermediate Similarity	NPD7583	Approved
0.7306	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7266	Discontinued
0.7303	Intermediate Similarity	NPD919	Approved
0.7297	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7229	Phase 3
0.7277	Intermediate Similarity	NPD4360	Phase 2
0.7277	Intermediate Similarity	NPD4363	Phase 3
0.7249	Intermediate Similarity	NPD4287	Approved
0.7245	Intermediate Similarity	NPD7680	Approved
0.7235	Intermediate Similarity	NPD2309	Approved
0.7228	Intermediate Similarity	NPD7930	Approved
0.7222	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1243	Approved
0.7216	Intermediate Similarity	NPD8285	Discontinued
0.7215	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD1091	Approved
0.7215	Intermediate Similarity	NPD1201	Approved
0.7212	Intermediate Similarity	NPD230	Phase 1
0.7212	Intermediate Similarity	NPD1933	Approved
0.7209	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD2798	Approved
0.7178	Intermediate Similarity	NPD4625	Phase 3
0.7175	Intermediate Similarity	NPD5761	Phase 2
0.7175	Intermediate Similarity	NPD5760	Phase 2
0.7169	Intermediate Similarity	NPD6651	Approved
0.716	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1203	Approved
0.7135	Intermediate Similarity	NPD4288	Approved
0.7134	Intermediate Similarity	NPD3764	Approved
0.7127	Intermediate Similarity	NPD8127	Discontinued
0.7126	Intermediate Similarity	NPD7097	Phase 1
0.712	Intermediate Similarity	NPD7177	Discontinued
0.7119	Intermediate Similarity	NPD6844	Discontinued
0.7118	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD6832	Phase 2
0.7108	Intermediate Similarity	NPD447	Suspended

Structure

NPC222455 OpenBabel07101718312D 29 32 0 0 1 0 0 0 0 0999 V2000 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 -3.4641 0.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 -0.0000 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 2 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 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 -0.0000 -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 -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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 21 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 7 1 6 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 1 0 0 0 18 19 1 0 0 0 0 18 26 1 6 0 0 0 19 20 1 0 0 0 0 19 27 1 1 0 0 0 20 28 1 6 0 0 0 20 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575697
ChEMBL	CHEMBL483826
ZINC

Physicochemical Properties

Molecular Weight:	402.10
ALogP:	-3.1951
MLogP:	2.67
XLogP:	0.618
# Rotatable Bonds:	8
Polar Surface Area:	153.75
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	29

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