NPASS Natural Product

Natural Product: NPC198388

Natural Product ID:	NPC198388
Common Name:	Clinopodic Acid A
IUPAC Name:	(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Synonyms:
Molecular Formula:	C18H16O7
Standard InCHIKey:	KIMHJUCTTIEANQ-KZJSRBBCSA-N
Standard InCHI:	InChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/b8-4+/t16-/m1/s1
Canonical SMILES:	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13475.1	Clinopodium chinense	Under-species	NA	NA	PMID[19711986]
NPO23754	Solanum aculeatissimum	Species	Solanaceae	Eukaryota	UNPD*
NPO10211	Pajanelia multijuga	NA	NA	NA	UNPD*
NPO12339	Daphne feddei	Species	Thymelaeaceae	Eukaryota	UNPD*
NPO21329	Ilyonectria destructans	Species	Nectriaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT40	Individual Protein	72 kDa type IV collagenase	Rattus norvegicus	IC50	>	100000	nM	19711986

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 NPC198388 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	207
0.1-0.2	894
0.2-0.3	1919
0.3-0.4	4562
0.4-0.5	7764
0.5-0.6	3857
0.6-0.7	6182
0.7-0.8	5008
0.8-0.85	358
0.85-0.9	108
0.9-0.95	24
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.992	High Similarity	NPC18074
0.992	High Similarity	NPC25581
0.992	High Similarity	NPC61
0.992	High Similarity	NPC5419
0.9841	High Similarity	NPC168799
0.9841	High Similarity	NPC155209
0.9394	High Similarity	NPC288452
0.9394	High Similarity	NPC289690
0.9323	High Similarity	NPC38473
0.9248	High Similarity	NPC156709
0.9248	High Similarity	NPC179505
0.9225	High Similarity	NPC318799
0.9194	High Similarity	NPC472271
0.9194	High Similarity	NPC147654
0.916	High Similarity	NPC106406
0.9118	High Similarity	NPC160378
0.9098	High Similarity	NPC279676
0.9098	High Similarity	NPC67349
0.9044	High Similarity	NPC303090
0.9044	High Similarity	NPC319628
0.9044	High Similarity	NPC220664
0.9044	High Similarity	NPC37331
0.9044	High Similarity	NPC284948
0.9037	High Similarity	NPC477279
0.903	High Similarity	NPC302857
0.903	High Similarity	NPC142703
0.903	High Similarity	NPC37250
0.903	High Similarity	NPC152942
0.903	High Similarity	NPC278068
0.903	High Similarity	NPC219428
0.8976	High Similarity	NPC288945
0.8976	High Similarity	NPC85565
0.8971	High Similarity	NPC35702
0.8971	High Similarity	NPC477277
0.8971	High Similarity	NPC477335
0.8971	High Similarity	NPC297517
0.8971	High Similarity	NPC471027
0.8971	High Similarity	NPC206095
0.8971	High Similarity	NPC477278
0.8971	High Similarity	NPC224389
0.8971	High Similarity	NPC13818
0.8963	High Similarity	NPC26241
0.8963	High Similarity	NPC476819
0.8963	High Similarity	NPC303683
0.8963	High Similarity	NPC205751
0.8963	High Similarity	NPC295492
0.8963	High Similarity	NPC274891
0.8963	High Similarity	NPC476820
0.8963	High Similarity	NPC474875
0.896	High Similarity	NPC470849
0.896	High Similarity	NPC470848
0.8952	High Similarity	NPC263386
0.8952	High Similarity	NPC141791
0.8921	High Similarity	NPC229264
0.8905	High Similarity	NPC43158
0.8905	High Similarity	NPC192831
0.8905	High Similarity	NPC472016
0.8905	High Similarity	NPC277315
0.8905	High Similarity	NPC258469
0.8889	High Similarity	NPC284409
0.8857	High Similarity	NPC471076
0.8857	High Similarity	NPC192568
0.8855	High Similarity	NPC217052
0.8855	High Similarity	NPC237506
0.8855	High Similarity	NPC329344
0.8855	High Similarity	NPC32626
0.8797	High Similarity	NPC471749
0.8786	High Similarity	NPC143892
0.8786	High Similarity	NPC221383
0.8786	High Similarity	NPC299090
0.8786	High Similarity	NPC283081
0.8777	High Similarity	NPC477333
0.875	High Similarity	NPC24295
0.875	High Similarity	NPC283560
0.8732	High Similarity	NPC259576
0.8732	High Similarity	NPC221091
0.8731	High Similarity	NPC248150
0.8731	High Similarity	NPC68517
0.872	High Similarity	NPC275519
0.872	High Similarity	NPC309434
0.872	High Similarity	NPC63126
0.8671	High Similarity	NPC300329
0.8667	High Similarity	NPC233350
0.8667	High Similarity	NPC70680
0.8667	High Similarity	NPC182217
0.8652	High Similarity	NPC322660
0.8647	High Similarity	NPC108553
0.8643	High Similarity	NPC258671
0.8643	High Similarity	NPC53884
0.8636	High Similarity	NPC241354
0.8636	High Similarity	NPC94810
0.8623	High Similarity	NPC9218
0.8611	High Similarity	NPC95498
0.8611	High Similarity	NPC246566
0.8605	High Similarity	NPC212541
0.8605	High Similarity	NPC14141
0.8603	High Similarity	NPC90431
0.8601	High Similarity	NPC32197
0.8594	High Similarity	NPC322332
0.8593	High Similarity	NPC886
0.8593	High Similarity	NPC135127
0.8593	High Similarity	NPC34293
0.8593	High Similarity	NPC474895
0.8593	High Similarity	NPC287597
0.8592	High Similarity	NPC98009
0.8582	High Similarity	NPC98356
0.8571	High Similarity	NPC203124
0.8571	High Similarity	NPC304956
0.8571	High Similarity	NPC474692
0.8561	High Similarity	NPC253722
0.8561	High Similarity	NPC31751
0.8561	High Similarity	NPC110313
0.8561	High Similarity	NPC253481
0.856	High Similarity	NPC61062
0.856	High Similarity	NPC281277
0.856	High Similarity	NPC277394
0.856	High Similarity	NPC299252
0.8552	High Similarity	NPC475216
0.8552	High Similarity	NPC475595
0.8552	High Similarity	NPC266084
0.8552	High Similarity	NPC475145
0.8552	High Similarity	NPC83663
0.8552	High Similarity	NPC475162
0.8552	High Similarity	NPC473544
0.8552	High Similarity	NPC44730
0.8551	High Similarity	NPC322021
0.855	High Similarity	NPC120225
0.855	High Similarity	NPC213552
0.8542	High Similarity	NPC477334
0.854	High Similarity	NPC308976
0.8531	High Similarity	NPC42464
0.8529	High Similarity	NPC123988
0.8527	High Similarity	NPC86900
0.8519	High Similarity	NPC477281
0.8519	High Similarity	NPC477280
0.8519	High Similarity	NPC475468
0.8519	High Similarity	NPC19719
0.85	High Similarity	NPC285550
0.8496	Intermediate Similarity	NPC226855
0.8492	Intermediate Similarity	NPC145023
0.8492	Intermediate Similarity	NPC175799
0.8492	Intermediate Similarity	NPC610
0.8492	Intermediate Similarity	NPC200988
0.8485	Intermediate Similarity	NPC5018
0.8485	Intermediate Similarity	NPC123722
0.8485	Intermediate Similarity	NPC151167
0.8485	Intermediate Similarity	NPC276466
0.8485	Intermediate Similarity	NPC123228
0.848	Intermediate Similarity	NPC233669
0.8473	Intermediate Similarity	NPC132921
0.8473	Intermediate Similarity	NPC280767
0.8473	Intermediate Similarity	NPC289459
0.8472	Intermediate Similarity	NPC306343
0.8467	Intermediate Similarity	NPC471664
0.8467	Intermediate Similarity	NPC471665
0.8462	Intermediate Similarity	NPC43123
0.8462	Intermediate Similarity	NPC472969
0.8456	Intermediate Similarity	NPC471110
0.8444	Intermediate Similarity	NPC323379
0.8444	Intermediate Similarity	NPC327204
0.844	Intermediate Similarity	NPC473090
0.844	Intermediate Similarity	NPC226738
0.844	Intermediate Similarity	NPC121573
0.844	Intermediate Similarity	NPC50221
0.844	Intermediate Similarity	NPC470130
0.844	Intermediate Similarity	NPC114242
0.844	Intermediate Similarity	NPC183824
0.844	Intermediate Similarity	NPC190587
0.844	Intermediate Similarity	NPC22176
0.8433	Intermediate Similarity	NPC172673
0.8433	Intermediate Similarity	NPC285361
0.8425	Intermediate Similarity	NPC86198
0.8421	Intermediate Similarity	NPC167463
0.8421	Intermediate Similarity	NPC217431
0.8409	Intermediate Similarity	NPC147192
0.8409	Intermediate Similarity	NPC90128
0.8409	Intermediate Similarity	NPC168653
0.8409	Intermediate Similarity	NPC251407
0.8409	Intermediate Similarity	NPC118584
0.8409	Intermediate Similarity	NPC179777
0.8409	Intermediate Similarity	NPC84076
0.8409	Intermediate Similarity	NPC303680
0.8409	Intermediate Similarity	NPC475695
0.8406	Intermediate Similarity	NPC260425
0.8406	Intermediate Similarity	NPC302583
0.8406	Intermediate Similarity	NPC78363
0.8406	Intermediate Similarity	NPC126206
0.8406	Intermediate Similarity	NPC100558
0.8406	Intermediate Similarity	NPC310252
0.8406	Intermediate Similarity	NPC84789
0.8403	Intermediate Similarity	NPC476394
0.8403	Intermediate Similarity	NPC98809
0.84	Intermediate Similarity	NPC328593
0.84	Intermediate Similarity	NPC217472
0.84	Intermediate Similarity	NPC261453
0.84	Intermediate Similarity	NPC33749
0.8397	Intermediate Similarity	NPC469568
0.8397	Intermediate Similarity	NPC246704
0.8382	Intermediate Similarity	NPC129889
0.8382	Intermediate Similarity	NPC307006

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198388 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	215
0.1-0.2	755
0.2-0.3	1419
0.3-0.4	2417
0.4-0.5	2211
0.5-0.6	1312
0.6-0.7	688
0.7-0.8	139
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9044	High Similarity	NPD6190	Approved
0.8345	Intermediate Similarity	NPD7266	Discontinued
0.8116	Intermediate Similarity	NPD230	Phase 1
0.8045	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8042	Intermediate Similarity	NPD8166	Discontinued
0.7973	Intermediate Similarity	NPD3455	Phase 2
0.7917	Intermediate Similarity	NPD4628	Phase 3
0.7899	Intermediate Similarity	NPD6798	Discontinued
0.7895	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD3882	Suspended
0.7877	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7863	Intermediate Similarity	NPD9545	Approved
0.7857	Intermediate Similarity	NPD6355	Discontinued
0.7842	Intermediate Similarity	NPD6233	Phase 2
0.7842	Intermediate Similarity	NPD4062	Phase 3
0.777	Intermediate Similarity	NPD3764	Approved
0.7712	Intermediate Similarity	NPD3817	Phase 2
0.7698	Intermediate Similarity	NPD3027	Phase 3
0.766	Intermediate Similarity	NPD4060	Phase 1
0.7635	Intermediate Similarity	NPD6799	Approved
0.7613	Intermediate Similarity	NPD7075	Discontinued
0.7606	Intermediate Similarity	NPD4340	Discontinued
0.7582	Intermediate Similarity	NPD1934	Approved
0.7578	Intermediate Similarity	NPD3021	Approved
0.7578	Intermediate Similarity	NPD3022	Approved
0.7574	Intermediate Similarity	NPD9269	Phase 2
0.7571	Intermediate Similarity	NPD7095	Approved
0.7554	Intermediate Similarity	NPD9494	Approved
0.7546	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD826	Approved
0.7535	Intermediate Similarity	NPD825	Approved
0.7535	Intermediate Similarity	NPD943	Approved
0.7533	Intermediate Similarity	NPD1512	Approved
0.7532	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD5536	Phase 2
0.7484	Intermediate Similarity	NPD5402	Approved
0.7483	Intermediate Similarity	NPD5403	Approved
0.7452	Intermediate Similarity	NPD6234	Discontinued
0.7438	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD6166	Phase 2
0.7438	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD4110	Phase 3
0.7432	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD2629	Approved
0.7423	Intermediate Similarity	NPD6797	Phase 2
0.7419	Intermediate Similarity	NPD2801	Approved
0.7415	Intermediate Similarity	NPD5958	Discontinued
0.7415	Intermediate Similarity	NPD4534	Discontinued
0.7413	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD1613	Approved
0.741	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD1511	Approved
0.7397	Intermediate Similarity	NPD2935	Discontinued
0.7394	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD7251	Discontinued
0.7365	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD555	Phase 2
0.7355	Intermediate Similarity	NPD6801	Discontinued
0.7351	Intermediate Similarity	NPD5401	Approved
0.7346	Intermediate Similarity	NPD3818	Discontinued
0.7338	Intermediate Similarity	NPD6599	Discontinued
0.7333	Intermediate Similarity	NPD1894	Discontinued
0.7328	Intermediate Similarity	NPD228	Approved
0.732	Intermediate Similarity	NPD1653	Approved
0.7319	Intermediate Similarity	NPD1608	Approved
0.729	Intermediate Similarity	NPD6386	Approved
0.729	Intermediate Similarity	NPD6385	Approved
0.7287	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD9570	Approved
0.7279	Intermediate Similarity	NPD9268	Approved
0.7279	Intermediate Similarity	NPD1501	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7685	Pre-registration
0.7267	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD1535	Discovery
0.7244	Intermediate Similarity	NPD37	Approved
0.7237	Intermediate Similarity	NPD3146	Approved
0.7237	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD258	Approved
0.7234	Intermediate Similarity	NPD257	Approved
0.7229	Intermediate Similarity	NPD7808	Phase 3
0.7226	Intermediate Similarity	NPD4380	Phase 2
0.7222	Intermediate Similarity	NPD259	Phase 1
0.7222	Intermediate Similarity	NPD6663	Approved
0.7215	Intermediate Similarity	NPD4965	Approved
0.7215	Intermediate Similarity	NPD4966	Approved
0.7215	Intermediate Similarity	NPD4967	Phase 2
0.7211	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD3750	Approved
0.7197	Intermediate Similarity	NPD1465	Phase 2
0.7195	Intermediate Similarity	NPD7054	Approved
0.7195	Intermediate Similarity	NPD5844	Phase 1
0.7194	Intermediate Similarity	NPD1481	Phase 2
0.7183	Intermediate Similarity	NPD5736	Approved
0.7183	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD9569	Approved
0.7176	Intermediate Similarity	NPD2067	Discontinued
0.7164	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1551	Phase 2
0.7154	Intermediate Similarity	NPD1358	Approved
0.7152	Intermediate Similarity	NPD2354	Approved
0.7152	Intermediate Similarity	NPD7472	Approved
0.7152	Intermediate Similarity	NPD3887	Approved
0.7152	Intermediate Similarity	NPD7074	Phase 3
0.7143	Intermediate Similarity	NPD8127	Discontinued
0.7134	Intermediate Similarity	NPD7228	Approved
0.7123	Intermediate Similarity	NPD447	Suspended
0.7114	Intermediate Similarity	NPD5762	Approved
0.7114	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD5763	Approved
0.7111	Intermediate Similarity	NPD4198	Discontinued
0.7101	Intermediate Similarity	NPD17	Approved
0.7099	Intermediate Similarity	NPD6232	Discontinued
0.7095	Intermediate Similarity	NPD1510	Phase 2
0.7092	Intermediate Similarity	NPD1283	Approved
0.709	Intermediate Similarity	NPD5283	Phase 1
0.7076	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1549	Phase 2
0.7066	Intermediate Similarity	NPD7039	Approved
0.7066	Intermediate Similarity	NPD7038	Approved
0.7063	Intermediate Similarity	NPD9495	Approved
0.7063	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD9493	Approved
0.705	Intermediate Similarity	NPD3847	Discontinued
0.7047	Intermediate Similarity	NPD2438	Suspended
0.7047	Intermediate Similarity	NPD5404	Approved
0.7047	Intermediate Similarity	NPD5405	Approved
0.7047	Intermediate Similarity	NPD5406	Approved
0.7047	Intermediate Similarity	NPD5408	Approved
0.7042	Intermediate Similarity	NPD1203	Approved
0.7042	Intermediate Similarity	NPD2797	Approved
0.7037	Intermediate Similarity	NPD7199	Phase 2
0.703	Intermediate Similarity	NPD3751	Discontinued
0.7019	Intermediate Similarity	NPD919	Approved
0.7013	Intermediate Similarity	NPD3536	Discontinued
0.7013	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD7819	Suspended
0.698	Remote Similarity	NPD7033	Discontinued
0.698	Remote Similarity	NPD2799	Discontinued
0.6978	Remote Similarity	NPD1778	Approved
0.6974	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD3225	Approved
0.697	Remote Similarity	NPD7473	Discontinued
0.6968	Remote Similarity	NPD5049	Phase 3
0.6968	Remote Similarity	NPD6273	Approved
0.6966	Remote Similarity	NPD9537	Phase 1
0.6966	Remote Similarity	NPD9536	Phase 1
0.6963	Remote Similarity	NPD1241	Discontinued
0.696	Remote Similarity	NPD2933	Approved
0.696	Remote Similarity	NPD2934	Approved
0.6959	Remote Similarity	NPD6653	Approved
0.6948	Remote Similarity	NPD4357	Discontinued
0.6947	Remote Similarity	NPD3134	Approved
0.6944	Remote Similarity	NPD2861	Phase 2
0.6939	Remote Similarity	NPD3061	Approved
0.6939	Remote Similarity	NPD1240	Approved
0.6939	Remote Similarity	NPD1558	Phase 1
0.6939	Remote Similarity	NPD3062	Approved
0.6939	Remote Similarity	NPD3059	Approved
0.6939	Remote Similarity	NPD2979	Phase 3
0.6929	Remote Similarity	NPD3496	Discontinued
0.6923	Remote Similarity	NPD1470	Approved
0.6923	Remote Similarity	NPD1164	Approved
0.6923	Remote Similarity	NPD1237	Approved
0.6918	Remote Similarity	NPD3268	Approved
0.6913	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD5585	Approved
0.6905	Remote Similarity	NPD2859	Approved
0.6905	Remote Similarity	NPD2860	Approved
0.6899	Remote Similarity	NPD4972	Discontinued
0.6897	Remote Similarity	NPD6832	Phase 2
0.6897	Remote Similarity	NPD2614	Approved
0.6894	Remote Similarity	NPD7768	Phase 2
0.6892	Remote Similarity	NPD274	Approved
0.6892	Remote Similarity	NPD275	Approved
0.6892	Remote Similarity	NPD1933	Approved
0.689	Remote Similarity	NPD3787	Discontinued
0.6887	Remote Similarity	NPD2353	Approved
0.6887	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD7440	Discontinued
0.6879	Remote Similarity	NPD3687	Approved
0.6879	Remote Similarity	NPD1201	Approved
0.6879	Remote Similarity	NPD3686	Approved
0.6879	Remote Similarity	NPD3705	Approved
0.6879	Remote Similarity	NPD422	Phase 1
0.6879	Remote Similarity	NPD1281	Approved
0.6875	Remote Similarity	NPD8455	Phase 2
0.6875	Remote Similarity	NPD1238	Approved
0.6875	Remote Similarity	NPD5647	Approved
0.6875	Remote Similarity	NPD3020	Approved
0.6875	Remote Similarity	NPD6007	Clinical (unspecified phase)

Structure

CID198388 OpenBabel06191715582D 25 26 0 0 1 0 0 0 0 0999 V2000 6.0622 4.5000 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 -0.0000 2.0000 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 6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 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 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 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 6.0622 3.5000 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 2 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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 0.8660 4.5000 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 1 5 1 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 10 1 6 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25244691
ChEMBL	CHEMBL1079231
ZINC

Physicochemical Properties

Molecular Weight:	344.09
ALogP:	-1.4454
MLogP:	2.67
XLogP:	2.828
# Rotatable Bonds:	11
Polar Surface Area:	124.29
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	25

Download Data

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