NPASS Natural Product

Natural Product: NPC281703

Natural Product ID:	NPC281703
Common Name:	Phayomphenol B1
IUPAC Name:	(3R,4S)-3-acetyl-4-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydroisochromen-1-one
Synonyms:	Phayomphenol B1
Molecular Formula:	C17H14O7
Standard InCHIKey:	GQZNTVVDWGNHRK-HOCLYGCPSA-N
Standard InCHI:	InChI=1S/C17H14O7/c1-7(18)16-14(8-2-3-11(20)12(21)4-8)15-10(17(23)24-16)5-9(19)6-13(15)22/h2-6,14,16,19-22H,1H3/t14-,16-/m0/s1
Canonical SMILES:	Oc1cc(O)c2c(c1)C(=O)O[C@H]([C@H]2c1ccc(c(c1)O)O)C(=O)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
NPO26194	Shorea roxburghii	Species	Dipterocarpaceae	Eukaryota	Barks			PMID[22209731]

Biological Activity

Activity Type	# Activity
IC50	3
Others	1

Activity Type	# Activity
Individual Protein	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT671	Individual Protein	Acidic alpha-glucosidase	Rattus norvegicus	IC50	>	400000	nM	10.1016/S0960-894X(01)80935-5
NPT462	Individual Protein	Sucrase-isomaltase	Rattus norvegicus	IC50	=	400000	nM	17417907
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	=	32500	nM	24890652
NPT671	Individual Protein	Acidic alpha-glucosidase	Rattus norvegicus	Inhibition	=	20.9	%	18426901

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 NPC281703 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	267
0.1-0.2	1068
0.2-0.3	2109
0.3-0.4	4562
0.4-0.5	7333
0.5-0.6	4014
0.6-0.7	3434
0.7-0.8	6065
0.8-0.85	1825
0.85-0.9	205
0.9-0.95	4
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC125487
0.9521	High Similarity	NPC51513
0.9521	High Similarity	NPC202112
0.9195	High Similarity	NPC476463
0.9195	High Similarity	NPC81835
0.902	High Similarity	NPC161159
0.9	High Similarity	NPC268366
0.8968	High Similarity	NPC227062
0.8954	High Similarity	NPC92747
0.8954	High Similarity	NPC265862
0.8917	High Similarity	NPC471744
0.8917	High Similarity	NPC24627
0.8896	High Similarity	NPC171706
0.8875	High Similarity	NPC477517
0.8861	High Similarity	NPC112418
0.8831	High Similarity	NPC221249
0.8824	High Similarity	NPC306343
0.8824	High Similarity	NPC9099
0.8805	High Similarity	NPC471745
0.88	High Similarity	NPC226738
0.88	High Similarity	NPC190587
0.88	High Similarity	NPC121573
0.88	High Similarity	NPC22176
0.8797	High Similarity	NPC155101
0.879	High Similarity	NPC474010
0.879	High Similarity	NPC135222
0.8782	High Similarity	NPC203757
0.8782	High Similarity	NPC67396
0.8774	High Similarity	NPC295646
0.8774	High Similarity	NPC28103
0.8766	High Similarity	NPC56204
0.8758	High Similarity	NPC42464
0.8742	High Similarity	NPC257025
0.8734	High Similarity	NPC55738
0.8726	High Similarity	NPC24640
0.8726	High Similarity	NPC471500
0.8725	High Similarity	NPC155205
0.8718	High Similarity	NPC116850
0.8718	High Similarity	NPC144801
0.8718	High Similarity	NPC197188
0.8718	High Similarity	NPC238672
0.8718	High Similarity	NPC43872
0.8718	High Similarity	NPC291510
0.871	High Similarity	NPC227485
0.8707	High Similarity	NPC156892
0.8693	High Similarity	NPC43123
0.8688	High Similarity	NPC291957
0.8688	High Similarity	NPC14030
0.8679	High Similarity	NPC53889
0.8671	High Similarity	NPC52530
0.8671	High Similarity	NPC471515
0.8671	High Similarity	NPC38779
0.8671	High Similarity	NPC471479
0.8671	High Similarity	NPC129684
0.8671	High Similarity	NPC114179
0.8671	High Similarity	NPC68324
0.8671	High Similarity	NPC289322
0.8671	High Similarity	NPC160512
0.8671	High Similarity	NPC156818
0.8671	High Similarity	NPC299520
0.8662	High Similarity	NPC170189
0.8662	High Similarity	NPC208173
0.8662	High Similarity	NPC80534
0.8662	High Similarity	NPC472890
0.8662	High Similarity	NPC16082
0.8662	High Similarity	NPC56786
0.8662	High Similarity	NPC38898
0.8662	High Similarity	NPC82592
0.8662	High Similarity	NPC478221
0.8658	High Similarity	NPC471819
0.8658	High Similarity	NPC52358
0.8654	High Similarity	NPC184284
0.8654	High Similarity	NPC76041
0.8645	High Similarity	NPC85131
0.8645	High Similarity	NPC140151
0.8639	High Similarity	NPC18646
0.8636	High Similarity	NPC107636
0.8634	High Similarity	NPC470898
0.863	High Similarity	NPC156124
0.863	High Similarity	NPC1321
0.863	High Similarity	NPC304929
0.8627	High Similarity	NPC229264
0.8625	High Similarity	NPC308992
0.8625	High Similarity	NPC173137
0.8623	High Similarity	NPC198902
0.8616	High Similarity	NPC104876
0.8616	High Similarity	NPC329091
0.8616	High Similarity	NPC87317
0.8616	High Similarity	NPC37502
0.8616	High Similarity	NPC267627
0.8616	High Similarity	NPC245891
0.8616	High Similarity	NPC210459
0.8616	High Similarity	NPC40702
0.8608	High Similarity	NPC291948
0.8608	High Similarity	NPC88803
0.8608	High Similarity	NPC326037
0.8608	High Similarity	NPC153512
0.8608	High Similarity	NPC150227
0.8608	High Similarity	NPC13858
0.8608	High Similarity	NPC104983
0.8608	High Similarity	NPC320825
0.8608	High Similarity	NPC474638
0.8608	High Similarity	NPC250436
0.8608	High Similarity	NPC300845
0.8608	High Similarity	NPC318432
0.8599	High Similarity	NPC281477
0.8599	High Similarity	NPC246328
0.8599	High Similarity	NPC141212
0.8599	High Similarity	NPC325028
0.8599	High Similarity	NPC27532
0.8599	High Similarity	NPC478231
0.8599	High Similarity	NPC469550
0.8599	High Similarity	NPC256346
0.859	High Similarity	NPC272566
0.859	High Similarity	NPC260895
0.859	High Similarity	NPC228662
0.859	High Similarity	NPC204350
0.859	High Similarity	NPC78505
0.8589	High Similarity	NPC283041
0.8581	High Similarity	NPC1612
0.8581	High Similarity	NPC183959
0.8581	High Similarity	NPC105512
0.858	High Similarity	NPC471788
0.858	High Similarity	NPC191930
0.8571	High Similarity	NPC472964
0.8571	High Similarity	NPC473445
0.8571	High Similarity	NPC142528
0.8571	High Similarity	NPC248257
0.8571	High Similarity	NPC211107
0.8571	High Similarity	NPC120621
0.8571	High Similarity	NPC42797
0.8562	High Similarity	NPC83272
0.8562	High Similarity	NPC263449
0.8562	High Similarity	NPC36217
0.8562	High Similarity	NPC24164
0.8562	High Similarity	NPC321399
0.8562	High Similarity	NPC472902
0.8562	High Similarity	NPC470183
0.8553	High Similarity	NPC210084
0.8553	High Similarity	NPC77679
0.8553	High Similarity	NPC190020
0.8553	High Similarity	NPC108456
0.8553	High Similarity	NPC50221
0.8553	High Similarity	NPC472889
0.8553	High Similarity	NPC84935
0.8553	High Similarity	NPC247713
0.8553	High Similarity	NPC114242
0.8553	High Similarity	NPC99597
0.8553	High Similarity	NPC67876
0.8553	High Similarity	NPC478225
0.8544	High Similarity	NPC199926
0.8544	High Similarity	NPC31018
0.8544	High Similarity	NPC255807
0.8544	High Similarity	NPC99381
0.8544	High Similarity	NPC145425
0.8544	High Similarity	NPC79998
0.8544	High Similarity	NPC317585
0.8544	High Similarity	NPC69043
0.8544	High Similarity	NPC478230
0.8543	High Similarity	NPC244923
0.8543	High Similarity	NPC53649
0.8535	High Similarity	NPC236637
0.8535	High Similarity	NPC9743
0.8535	High Similarity	NPC474656
0.8535	High Similarity	NPC260979
0.8535	High Similarity	NPC115249
0.8535	High Similarity	NPC36835
0.8535	High Similarity	NPC219582
0.8535	High Similarity	NPC246162
0.8535	High Similarity	NPC260491
0.8535	High Similarity	NPC302950
0.8535	High Similarity	NPC167903
0.8535	High Similarity	NPC61506
0.8535	High Similarity	NPC240476
0.8533	High Similarity	NPC105525
0.8533	High Similarity	NPC75763
0.8533	High Similarity	NPC225036
0.8533	High Similarity	NPC12218
0.8528	High Similarity	NPC207575
0.8528	High Similarity	NPC20237
0.8528	High Similarity	NPC13481
0.8528	High Similarity	NPC175793
0.8526	High Similarity	NPC10467
0.8526	High Similarity	NPC225854
0.8526	High Similarity	NPC252979
0.8526	High Similarity	NPC188871
0.8526	High Similarity	NPC470107
0.8526	High Similarity	NPC286342
0.8526	High Similarity	NPC280295
0.8526	High Similarity	NPC472891
0.8526	High Similarity	NPC149127
0.8523	High Similarity	NPC301915
0.8523	High Similarity	NPC261292
0.8519	High Similarity	NPC291977
0.8519	High Similarity	NPC134047
0.8519	High Similarity	NPC272750
0.8519	High Similarity	NPC249181
0.8519	High Similarity	NPC223006
0.8519	High Similarity	NPC173729
0.8516	High Similarity	NPC73411

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC281703 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	285
0.1-0.2	829
0.2-0.3	1510
0.3-0.4	2551
0.4-0.5	2087
0.5-0.6	1212
0.6-0.7	507
0.7-0.8	150
0.8-0.85	27
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.863	High Similarity	NPD230	Phase 1
0.8608	High Similarity	NPD4868	Clinical (unspecified phase)
0.8535	High Similarity	NPD1934	Approved
0.8481	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8375	Intermediate Similarity	NPD3882	Suspended
0.8366	Intermediate Similarity	NPD6190	Approved
0.8365	Intermediate Similarity	NPD1465	Phase 2
0.8323	Intermediate Similarity	NPD7075	Discontinued
0.8323	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD3817	Phase 2
0.8269	Intermediate Similarity	NPD1512	Approved
0.825	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6166	Phase 2
0.8242	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8225	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD5844	Phase 1
0.8193	Intermediate Similarity	NPD7473	Discontinued
0.8188	Intermediate Similarity	NPD943	Approved
0.8141	Intermediate Similarity	NPD1511	Approved
0.8137	Intermediate Similarity	NPD7819	Suspended
0.8137	Intermediate Similarity	NPD2801	Approved
0.8121	Intermediate Similarity	NPD6232	Discontinued
0.8107	Intermediate Similarity	NPD6797	Phase 2
0.8065	Intermediate Similarity	NPD3750	Approved
0.8059	Intermediate Similarity	NPD7251	Discontinued
0.8052	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD3818	Discontinued
0.8025	Intermediate Similarity	NPD6799	Approved
0.7977	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7963	Intermediate Similarity	NPD6801	Discontinued
0.795	Intermediate Similarity	NPD4380	Phase 2
0.795	Intermediate Similarity	NPD6599	Discontinued
0.7941	Intermediate Similarity	NPD7074	Phase 3
0.7939	Intermediate Similarity	NPD6234	Discontinued
0.7935	Intermediate Similarity	NPD1549	Phase 2
0.7907	Intermediate Similarity	NPD7808	Phase 3
0.7892	Intermediate Similarity	NPD5494	Approved
0.7882	Intermediate Similarity	NPD7054	Approved
0.7877	Intermediate Similarity	NPD9269	Phase 2
0.7871	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD5402	Approved
0.7862	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD1510	Phase 2
0.7836	Intermediate Similarity	NPD7472	Approved
0.7829	Intermediate Similarity	NPD8150	Discontinued
0.7815	Intermediate Similarity	NPD3764	Approved
0.7771	Intermediate Similarity	NPD3749	Approved
0.7771	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7753	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD2534	Approved
0.775	Intermediate Similarity	NPD2532	Approved
0.775	Intermediate Similarity	NPD2533	Approved
0.7744	Intermediate Similarity	NPD37	Approved
0.7742	Intermediate Similarity	NPD3748	Approved
0.7742	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD3751	Discontinued
0.7719	Intermediate Similarity	NPD7228	Approved
0.7712	Intermediate Similarity	NPD1240	Approved
0.7711	Intermediate Similarity	NPD4965	Approved
0.7711	Intermediate Similarity	NPD4966	Approved
0.7711	Intermediate Similarity	NPD4967	Phase 2
0.7683	Intermediate Similarity	NPD7411	Suspended
0.7674	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD5403	Approved
0.7651	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD5401	Approved
0.7633	Intermediate Similarity	NPD7199	Phase 2
0.7633	Intermediate Similarity	NPD6959	Discontinued
0.7619	Intermediate Similarity	NPD919	Approved
0.7613	Intermediate Similarity	NPD1607	Approved
0.761	Intermediate Similarity	NPD8166	Discontinued
0.761	Intermediate Similarity	NPD4628	Phase 3
0.7603	Intermediate Similarity	NPD9268	Approved
0.7597	Intermediate Similarity	NPD1613	Approved
0.7597	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD2796	Approved
0.7547	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD7685	Pre-registration
0.7542	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD9545	Approved
0.7532	Intermediate Similarity	NPD7266	Discontinued
0.75	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3787	Discontinued
0.7468	Intermediate Similarity	NPD2935	Discontinued
0.7468	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD3226	Approved
0.7451	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD6559	Discontinued
0.7427	Intermediate Similarity	NPD1247	Approved
0.7423	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD2346	Discontinued
0.7403	Intermediate Similarity	NPD3027	Phase 3
0.7396	Intermediate Similarity	NPD7768	Phase 2
0.7394	Intermediate Similarity	NPD8319	Approved
0.7394	Intermediate Similarity	NPD8320	Phase 1
0.7391	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD4060	Phase 1
0.7362	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD7390	Discontinued
0.7358	Intermediate Similarity	NPD6099	Approved
0.7358	Intermediate Similarity	NPD1551	Phase 2
0.7358	Intermediate Similarity	NPD6100	Approved
0.7349	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD3926	Phase 2
0.7341	Intermediate Similarity	NPD5242	Approved
0.734	Intermediate Similarity	NPD7435	Discontinued
0.7337	Intermediate Similarity	NPD5353	Approved
0.7333	Intermediate Similarity	NPD8434	Phase 2
0.7325	Intermediate Similarity	NPD6355	Discontinued
0.7317	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD1653	Approved
0.7283	Intermediate Similarity	NPD7229	Phase 3
0.7283	Intermediate Similarity	NPD6534	Approved
0.7283	Intermediate Similarity	NPD6535	Approved
0.7283	Intermediate Similarity	NPD5710	Approved
0.7283	Intermediate Similarity	NPD5711	Approved
0.7273	Intermediate Similarity	NPD9494	Approved
0.7263	Intermediate Similarity	NPD8312	Approved
0.7263	Intermediate Similarity	NPD8313	Approved
0.7255	Intermediate Similarity	NPD1470	Approved
0.725	Intermediate Similarity	NPD5406	Approved
0.725	Intermediate Similarity	NPD5408	Approved
0.725	Intermediate Similarity	NPD5405	Approved
0.725	Intermediate Similarity	NPD5404	Approved
0.7247	Intermediate Similarity	NPD7240	Approved
0.7246	Intermediate Similarity	NPD3455	Phase 2
0.7244	Intermediate Similarity	NPD6798	Discontinued
0.7229	Intermediate Similarity	NPD920	Approved
0.7215	Intermediate Similarity	NPD447	Suspended
0.7188	Intermediate Similarity	NPD2799	Discontinued
0.7181	Intermediate Similarity	NPD6777	Approved
0.7181	Intermediate Similarity	NPD6781	Approved
0.7181	Intermediate Similarity	NPD6778	Approved
0.7181	Intermediate Similarity	NPD6776	Approved
0.7181	Intermediate Similarity	NPD6780	Approved
0.7181	Intermediate Similarity	NPD6782	Approved
0.7181	Intermediate Similarity	NPD6779	Approved
0.7171	Intermediate Similarity	NPD1608	Approved
0.7166	Intermediate Similarity	NPD7699	Phase 2
0.7166	Intermediate Similarity	NPD7700	Phase 2
0.716	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD8151	Discontinued
0.7143	Intermediate Similarity	NPD7458	Discontinued
0.7135	Intermediate Similarity	NPD4288	Approved
0.7134	Intermediate Similarity	NPD3268	Approved
0.7117	Intermediate Similarity	NPD2800	Approved
0.7115	Intermediate Similarity	NPD4908	Phase 1
0.7113	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD7874	Approved
0.7108	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1201	Approved
0.7105	Intermediate Similarity	NPD1610	Phase 2
0.7099	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD5953	Discontinued
0.7091	Intermediate Similarity	NPD7236	Approved
0.709	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6233	Phase 2
0.7079	Intermediate Similarity	NPD7286	Phase 2
0.7073	Intermediate Similarity	NPD7003	Approved
0.7066	Intermediate Similarity	NPD6273	Approved
0.7059	Intermediate Similarity	NPD6385	Approved
0.7059	Intermediate Similarity	NPD6386	Approved
0.7047	Intermediate Similarity	NPD9493	Approved
0.7033	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD2797	Approved
0.703	Intermediate Similarity	NPD2354	Approved
0.7025	Intermediate Similarity	NPD2313	Discontinued
0.7025	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD1243	Approved
0.7	Intermediate Similarity	NPD1933	Approved
0.6994	Remote Similarity	NPD2344	Approved
0.6994	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD3300	Phase 2
0.6988	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6979	Remote Similarity	NPD7697	Approved
0.6979	Remote Similarity	NPD7696	Phase 3
0.6979	Remote Similarity	NPD7698	Approved
0.6975	Remote Similarity	NPD4308	Phase 3
0.6974	Remote Similarity	NPD17	Approved
0.6968	Remote Similarity	NPD1283	Approved
0.6947	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD7870	Phase 2
0.6943	Remote Similarity	NPD7871	Phase 2
0.6932	Remote Similarity	NPD8127	Discontinued
0.6928	Remote Similarity	NPD3887	Approved
0.6923	Remote Similarity	NPD3266	Approved
0.6923	Remote Similarity	NPD1203	Approved
0.6923	Remote Similarity	NPD1164	Approved
0.6923	Remote Similarity	NPD3267	Approved
0.6923	Remote Similarity	NPD7701	Phase 2

Structure

NPC281703 OpenBabel07101719132D 24 26 0 0 1 0 0 0 0 0999 V2000 -2.5981 -0.5000 0.0000 C 0 0 0 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 -2.5981 -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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 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 0.8660 -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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 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 -0.8660 -0.5000 0.0000 C 0 0 1 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 -1.7321 1.0000 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 -4.3301 -3.5000 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 -0.8660 -3.5000 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 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 18 2 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 7 1 6 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57393676
ChEMBL	CHEMBL1939272
ZINC

Physicochemical Properties

Molecular Weight:	330.07
ALogP:	-2.4742
MLogP:	2.56
XLogP:	0.667
# Rotatable Bonds:	7
Polar Surface Area:	124.29
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	24

Download Data

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