NPASS Natural Product

Natural Product: NPC99233

Natural Product ID:	NPC99233
Common Name:	Mahkoside A
IUPAC Name:	[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
Synonyms:	Mahkoside A
Molecular Formula:	C20H22O10
Standard InCHIKey:	LCZPALDWQFYTCU-LWUBGYQZSA-N
Standard InCHI:	InChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-2-4-10(22)5-3-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)c2ccc(cc2)O)O)[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
NPO25054	Phaleria macrocarpa	Species	Thymelaeaceae	Eukaryota	nut shell			PMID[23044367]
NPO33051	mango tree	NA	NA	NA	Stem barks			PMID[24613627]

Biological Activity

Activity Type	# Activity
IC50	4
Others	1

Activity Type	# Activity
Cell Line	2
Individual Protein	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	10479316
NPT2	Others	Unspecified		IC50	>	100000	nM	18722771
NPT3140	Cell Line	MGC-803	Homo sapiens	IC50	>	100000	nM	17910513
NPT3084	Individual Protein	Neuraminidase	Influenza A virus	Inhibition	=	8.1	%	26000707
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	100000	nM	19902967

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 NPC99233 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	268
0.1-0.2	1068
0.2-0.3	2292
0.3-0.4	5351
0.4-0.5	7143
0.5-0.6	3546
0.6-0.7	3435
0.7-0.8	4242
0.8-0.85	1868
0.85-0.9	1169
0.9-0.95	432
0.95-1	75

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC106625
0.9866	High Similarity	NPC43638
0.9866	High Similarity	NPC23817
0.9864	High Similarity	NPC88484
0.9864	High Similarity	NPC121001
0.9864	High Similarity	NPC259767
0.9864	High Similarity	NPC259182
0.98	High Similarity	NPC73511
0.9799	High Similarity	NPC127406
0.9799	High Similarity	NPC206378
0.9799	High Similarity	NPC170475
0.9733	High Similarity	NPC161749
0.9733	High Similarity	NPC197896
0.9733	High Similarity	NPC6985
0.9733	High Similarity	NPC156457
0.9733	High Similarity	NPC258035
0.9733	High Similarity	NPC313163
0.9732	High Similarity	NPC39351
0.9732	High Similarity	NPC26195
0.9732	High Similarity	NPC72649
0.9732	High Similarity	NPC97052
0.9732	High Similarity	NPC95090
0.9732	High Similarity	NPC169248
0.9732	High Similarity	NPC27408
0.9671	High Similarity	NPC303913
0.9667	High Similarity	NPC45165
0.9667	High Similarity	NPC149368
0.9667	High Similarity	NPC265480
0.9664	High Similarity	NPC83283
0.9664	High Similarity	NPC143851
0.9664	High Similarity	NPC39360
0.9664	High Similarity	NPC29763
0.9664	High Similarity	NPC210003
0.9605	High Similarity	NPC246469
0.9605	High Similarity	NPC153342
0.9605	High Similarity	NPC142860
0.9605	High Similarity	NPC271479
0.9605	High Similarity	NPC472320
0.9605	High Similarity	NPC271270
0.9605	High Similarity	NPC200708
0.9605	High Similarity	NPC97285
0.9603	High Similarity	NPC44931
0.9603	High Similarity	NPC65003
0.9603	High Similarity	NPC473512
0.9603	High Similarity	NPC129827
0.9603	High Similarity	NPC60966
0.9603	High Similarity	NPC182634
0.9603	High Similarity	NPC108831
0.9595	High Similarity	NPC106025
0.9595	High Similarity	NPC191154
0.9595	High Similarity	NPC477240
0.9595	High Similarity	NPC213723
0.9595	High Similarity	NPC214454
0.9592	High Similarity	NPC199335
0.9539	High Similarity	NPC472459
0.9539	High Similarity	NPC111929
0.9539	High Similarity	NPC320283
0.9539	High Similarity	NPC308265
0.9539	High Similarity	NPC43761
0.9539	High Similarity	NPC473634
0.9539	High Similarity	NPC138811
0.9539	High Similarity	NPC22062
0.9539	High Similarity	NPC41121
0.9536	High Similarity	NPC323593
0.9536	High Similarity	NPC203500
0.9536	High Similarity	NPC307938
0.9533	High Similarity	NPC211158
0.9533	High Similarity	NPC87304
0.9533	High Similarity	NPC78021
0.9533	High Similarity	NPC268950
0.9533	High Similarity	NPC108706
0.953	High Similarity	NPC134819
0.953	High Similarity	NPC190217
0.9524	High Similarity	NPC23084
0.9524	High Similarity	NPC218685
0.9481	High Similarity	NPC259834
0.9481	High Similarity	NPC127782
0.9481	High Similarity	NPC300537
0.9481	High Similarity	NPC472876
0.9481	High Similarity	NPC190450
0.9481	High Similarity	NPC131745
0.9481	High Similarity	NPC44947
0.9477	High Similarity	NPC187379
0.9477	High Similarity	NPC473623
0.9474	High Similarity	NPC135391
0.9474	High Similarity	NPC77672
0.9474	High Similarity	NPC197304
0.9474	High Similarity	NPC122809
0.9474	High Similarity	NPC54802
0.9474	High Similarity	NPC78263
0.9474	High Similarity	NPC133671
0.947	High Similarity	NPC470603
0.947	High Similarity	NPC470605
0.947	High Similarity	NPC470604
0.9419	High Similarity	NPC124155
0.9419	High Similarity	NPC66087
0.9419	High Similarity	NPC183672
0.9419	High Similarity	NPC257566
0.9419	High Similarity	NPC278419
0.9419	High Similarity	NPC179198
0.9416	High Similarity	NPC473438
0.9416	High Similarity	NPC265885
0.9416	High Similarity	NPC276377
0.9416	High Similarity	NPC270675
0.9416	High Similarity	NPC224530
0.9416	High Similarity	NPC477628
0.9416	High Similarity	NPC181465
0.9416	High Similarity	NPC216496
0.9416	High Similarity	NPC249281
0.9416	High Similarity	NPC159579
0.9416	High Similarity	NPC47923
0.9416	High Similarity	NPC246943
0.9416	High Similarity	NPC472994
0.9416	High Similarity	NPC173582
0.9416	High Similarity	NPC48093
0.9416	High Similarity	NPC139320
0.9416	High Similarity	NPC476215
0.9416	High Similarity	NPC477629
0.9416	High Similarity	NPC116458
0.9416	High Similarity	NPC101636
0.9416	High Similarity	NPC253788
0.9416	High Similarity	NPC210961
0.9416	High Similarity	NPC215710
0.9416	High Similarity	NPC259957
0.9416	High Similarity	NPC195685
0.9416	High Similarity	NPC85707
0.9416	High Similarity	NPC163242
0.9416	High Similarity	NPC129217
0.9408	High Similarity	NPC295613
0.9408	High Similarity	NPC261866
0.9408	High Similarity	NPC473657
0.94	High Similarity	NPC23253
0.9363	High Similarity	NPC229729
0.9359	High Similarity	NPC165720
0.9359	High Similarity	NPC139060
0.9355	High Similarity	NPC475382
0.9355	High Similarity	NPC150164
0.9355	High Similarity	NPC240306
0.9355	High Similarity	NPC298171
0.9355	High Similarity	NPC27942
0.9351	High Similarity	NPC470405
0.9351	High Similarity	NPC471079
0.9351	High Similarity	NPC304741
0.9351	High Similarity	NPC136761
0.9346	High Similarity	NPC288084
0.9346	High Similarity	NPC470606
0.9333	High Similarity	NPC38775
0.9304	High Similarity	NPC229687
0.9299	High Similarity	NPC236934
0.9299	High Similarity	NPC70441
0.9299	High Similarity	NPC5778
0.9295	High Similarity	NPC473644
0.9295	High Similarity	NPC309025
0.9295	High Similarity	NPC243930
0.9295	High Similarity	NPC121703
0.9295	High Similarity	NPC311850
0.9295	High Similarity	NPC88023
0.9295	High Similarity	NPC29830
0.9295	High Similarity	NPC19709
0.9295	High Similarity	NPC168822
0.9295	High Similarity	NPC88043
0.9295	High Similarity	NPC80068
0.929	High Similarity	NPC297987
0.929	High Similarity	NPC170052
0.929	High Similarity	NPC64305
0.929	High Similarity	NPC470125
0.929	High Similarity	NPC282169
0.929	High Similarity	NPC135846
0.9286	High Similarity	NPC470607
0.9286	High Similarity	NPC104677
0.9272	High Similarity	NPC244577
0.9272	High Similarity	NPC472420
0.9272	High Similarity	NPC471676
0.9272	High Similarity	NPC472422
0.9272	High Similarity	NPC263384
0.9267	High Similarity	NPC89442
0.9262	High Similarity	NPC44721
0.9262	High Similarity	NPC302989
0.9262	High Similarity	NPC40086
0.9262	High Similarity	NPC3779
0.9262	High Similarity	NPC476182
0.9262	High Similarity	NPC176869
0.9262	High Similarity	NPC122828
0.9262	High Similarity	NPC211466
0.9245	High Similarity	NPC212748
0.9245	High Similarity	NPC76047
0.9245	High Similarity	NPC105511
0.9245	High Similarity	NPC231194
0.9245	High Similarity	NPC51326
0.9245	High Similarity	NPC44558
0.9241	High Similarity	NPC45400
0.9241	High Similarity	NPC116745
0.9236	High Similarity	NPC85751
0.9236	High Similarity	NPC22832
0.9236	High Similarity	NPC129264
0.9236	High Similarity	NPC311830
0.9236	High Similarity	NPC287889
0.9236	High Similarity	NPC135358
0.9236	High Similarity	NPC72016
0.9236	High Similarity	NPC19240

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99233 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	274
0.1-0.2	836
0.2-0.3	1546
0.3-0.4	2514
0.4-0.5	2071
0.5-0.6	1237
0.6-0.7	460
0.7-0.8	167
0.8-0.85	25
0.85-0.9	24
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9733	High Similarity	NPD4381	Clinical (unspecified phase)
0.9182	High Similarity	NPD7804	Clinical (unspecified phase)
0.9125	High Similarity	NPD7074	Phase 3
0.9119	High Similarity	NPD3818	Discontinued
0.9079	High Similarity	NPD4380	Phase 2
0.9062	High Similarity	NPD7054	Approved
0.9006	High Similarity	NPD7472	Approved
0.898	High Similarity	NPD1549	Phase 2
0.8974	High Similarity	NPD7075	Discontinued
0.8951	High Similarity	NPD6797	Phase 2
0.8912	High Similarity	NPD1552	Clinical (unspecified phase)
0.8912	High Similarity	NPD1550	Clinical (unspecified phase)
0.8896	High Similarity	NPD6559	Discontinued
0.8896	High Similarity	NPD7251	Discontinued
0.8841	High Similarity	NPD7808	Phase 3
0.8839	High Similarity	NPD1934	Approved
0.8839	High Similarity	NPD6801	Discontinued
0.8782	High Similarity	NPD7096	Clinical (unspecified phase)
0.8782	High Similarity	NPD2393	Clinical (unspecified phase)
0.8727	High Similarity	NPD4338	Clinical (unspecified phase)
0.8684	High Similarity	NPD6799	Approved
0.8654	High Similarity	NPD7411	Suspended
0.8642	High Similarity	NPD6166	Phase 2
0.8642	High Similarity	NPD6167	Clinical (unspecified phase)
0.8642	High Similarity	NPD6168	Clinical (unspecified phase)
0.8627	High Similarity	NPD4378	Clinical (unspecified phase)
0.8591	High Similarity	NPD2796	Approved
0.8523	High Similarity	NPD1510	Phase 2
0.8516	High Similarity	NPD5403	Approved
0.8506	High Similarity	NPD7410	Clinical (unspecified phase)
0.8503	High Similarity	NPD1240	Approved
0.8491	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8471	Intermediate Similarity	NPD6599	Discontinued
0.8438	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD7819	Suspended
0.8428	Intermediate Similarity	NPD2801	Approved
0.8389	Intermediate Similarity	NPD1607	Approved
0.8387	Intermediate Similarity	NPD5401	Approved
0.8375	Intermediate Similarity	NPD3817	Phase 2
0.8323	Intermediate Similarity	NPD1511	Approved
0.8323	Intermediate Similarity	NPD3882	Suspended
0.8261	Intermediate Similarity	NPD5402	Approved
0.8217	Intermediate Similarity	NPD1512	Approved
0.8193	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD4628	Phase 3
0.8129	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD6959	Discontinued
0.8114	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8065	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD5494	Approved
0.8059	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8033	Intermediate Similarity	NPD7584	Approved
0.8023	Intermediate Similarity	NPD8313	Approved
0.8023	Intermediate Similarity	NPD8312	Approved
0.8013	Intermediate Similarity	NPD3750	Approved
0.8	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7768	Phase 2
0.7987	Intermediate Similarity	NPD1551	Phase 2
0.7941	Intermediate Similarity	NPD5844	Phase 1
0.7939	Intermediate Similarity	NPD3749	Approved
0.7937	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD1653	Approved
0.7882	Intermediate Similarity	NPD3751	Discontinued
0.7866	Intermediate Similarity	NPD8455	Phase 2
0.7857	Intermediate Similarity	NPD6232	Discontinued
0.7843	Intermediate Similarity	NPD1933	Approved
0.7824	Intermediate Similarity	NPD7473	Discontinued
0.7802	Intermediate Similarity	NPD6781	Approved
0.7802	Intermediate Similarity	NPD6779	Approved
0.7802	Intermediate Similarity	NPD6782	Approved
0.7802	Intermediate Similarity	NPD6778	Approved
0.7802	Intermediate Similarity	NPD6780	Approved
0.7802	Intermediate Similarity	NPD6777	Approved
0.7802	Intermediate Similarity	NPD6776	Approved
0.7798	Intermediate Similarity	NPD7199	Phase 2
0.7771	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD1465	Phase 2
0.7756	Intermediate Similarity	NPD2935	Discontinued
0.7755	Intermediate Similarity	NPD1091	Approved
0.7755	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD3787	Discontinued
0.7748	Intermediate Similarity	NPD6832	Phase 2
0.7746	Intermediate Similarity	NPD5953	Discontinued
0.7735	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD7286	Phase 2
0.7722	Intermediate Similarity	NPD2800	Approved
0.7716	Intermediate Similarity	NPD920	Approved
0.7692	Intermediate Similarity	NPD3748	Approved
0.7692	Intermediate Similarity	NPD7033	Discontinued
0.7677	Intermediate Similarity	NPD6651	Approved
0.7676	Intermediate Similarity	NPD7435	Discontinued
0.7667	Intermediate Similarity	NPD1203	Approved
0.7662	Intermediate Similarity	NPD1613	Approved
0.7662	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD8151	Discontinued
0.7622	Intermediate Similarity	NPD7458	Discontinued
0.7616	Intermediate Similarity	NPD2798	Approved
0.761	Intermediate Similarity	NPD1243	Approved
0.7606	Intermediate Similarity	NPD7585	Approved
0.7602	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7685	Pre-registration
0.7595	Intermediate Similarity	NPD2344	Approved
0.7593	Intermediate Similarity	NPD2534	Approved
0.7593	Intermediate Similarity	NPD2533	Approved
0.7593	Intermediate Similarity	NPD2532	Approved
0.7593	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD37	Approved
0.7581	Intermediate Similarity	NPD7698	Approved
0.7581	Intermediate Similarity	NPD7696	Phase 3
0.7581	Intermediate Similarity	NPD7697	Approved
0.758	Intermediate Similarity	NPD2799	Discontinued
0.7578	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD6234	Discontinued
0.7572	Intermediate Similarity	NPD7228	Approved
0.756	Intermediate Similarity	NPD4967	Phase 2
0.756	Intermediate Similarity	NPD4966	Approved
0.756	Intermediate Similarity	NPD4965	Approved
0.7557	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7553	Intermediate Similarity	NPD7583	Approved
0.7548	Intermediate Similarity	NPD943	Approved
0.754	Intermediate Similarity	NPD7870	Phase 2
0.754	Intermediate Similarity	NPD7871	Phase 2
0.7532	Intermediate Similarity	NPD2313	Discontinued
0.7532	Intermediate Similarity	NPD6798	Discontinued
0.7531	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD6534	Approved
0.7527	Intermediate Similarity	NPD6823	Phase 2
0.7527	Intermediate Similarity	NPD6535	Approved
0.7516	Intermediate Similarity	NPD4908	Phase 1
0.7515	Intermediate Similarity	NPD3226	Approved
0.7513	Intermediate Similarity	NPD7701	Phase 2
0.75	Intermediate Similarity	NPD3926	Phase 2
0.75	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1652	Phase 2
0.7487	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7783	Phase 2
0.7484	Intermediate Similarity	NPD7266	Discontinued
0.7471	Intermediate Similarity	NPD919	Approved
0.7467	Intermediate Similarity	NPD9717	Approved
0.7435	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD7874	Approved
0.7432	Intermediate Similarity	NPD4363	Phase 3
0.7432	Intermediate Similarity	NPD4360	Phase 2
0.743	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6099	Approved
0.7421	Intermediate Similarity	NPD6100	Approved
0.7419	Intermediate Similarity	NPD3268	Approved
0.7419	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD2309	Approved
0.7405	Intermediate Similarity	NPD7699	Phase 2
0.7405	Intermediate Similarity	NPD7700	Phase 2
0.7403	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD1610	Phase 2
0.7396	Intermediate Similarity	NPD7801	Approved
0.7389	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD8434	Phase 2
0.7389	Intermediate Similarity	NPD5124	Phase 1
0.7389	Intermediate Similarity	NPD230	Phase 1
0.7384	Intermediate Similarity	NPD1247	Approved
0.7378	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD4662	Approved
0.7378	Intermediate Similarity	NPD4661	Approved
0.7375	Intermediate Similarity	NPD2346	Discontinued
0.7372	Intermediate Similarity	NPD6233	Phase 2
0.7365	Intermediate Similarity	NPD1548	Phase 1
0.7356	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD3027	Phase 3
0.7346	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD2797	Approved
0.7301	Intermediate Similarity	NPD6190	Approved
0.7285	Intermediate Similarity	NPD422	Phase 1
0.7283	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD6212	Phase 3
0.7283	Intermediate Similarity	NPD6213	Phase 3
0.7278	Intermediate Similarity	NPD6355	Discontinued
0.7278	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD447	Suspended
0.7263	Intermediate Similarity	NPD8320	Phase 1
0.7263	Intermediate Similarity	NPD8319	Approved
0.725	Intermediate Similarity	NPD4308	Phase 3
0.725	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD9545	Approved
0.7234	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2424	Discontinued
0.7212	Intermediate Similarity	NPD7390	Discontinued
0.7207	Intermediate Similarity	NPD7240	Approved
0.7202	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7198	Intermediate Similarity	NPD8150	Discontinued
0.7195	Intermediate Similarity	NPD3887	Approved
0.7195	Intermediate Similarity	NPD2354	Approved
0.7188	Intermediate Similarity	NPD7097	Phase 1
0.7178	Intermediate Similarity	NPD2654	Approved
0.7176	Intermediate Similarity	NPD6844	Discontinued
0.7161	Intermediate Similarity	NPD1019	Discontinued
0.7151	Intermediate Similarity	NPD3823	Discontinued
0.7143	Intermediate Similarity	NPD5711	Approved
0.7143	Intermediate Similarity	NPD3225	Approved
0.7143	Intermediate Similarity	NPD5710	Approved

Structure

NPC99233 OpenBabel07101719512D 30 32 0 0 1 0 0 0 0 0999 V2000 2.5981 -3.5000 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 5.1962 1.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 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 -1.7321 0.0000 0.0000 C 0 0 0 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 6.0622 2.5000 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 2.5981 -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 3.4641 -0.0000 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 -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 6.9282 3.0000 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 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 3.4641 -3.0000 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 28 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 8 1 1 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 6 0 0 0 18 19 1 0 0 0 0 18 26 1 1 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 29 1 1 0 0 0 20 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71451475
ChEMBL	CHEMBL2159665
ZINC

Physicochemical Properties

Molecular Weight:	422.12
ALogP:	-3.4434
MLogP:	2.56
XLogP:	0.399
# Rotatable Bonds:	13
Polar Surface Area:	166.14
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	30

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