NPASS Natural Product

Natural Product: NPC474982

Natural Product ID:	NPC474982
Common Name:	Myricananin E
IUPAC Name:
Synonyms:	Myricananin E
Molecular Formula:	C22H26O7
Standard InCHIKey:	VSWSCBZOQFDYLA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H26O7/c1-27-18-10-12-8-14(20(26)17(24)9-12)15-11-13(6-4-5-7-16(18)23)19(25)22(29-3)21(15)28-2/h8-9,11,18,24-26H,4-7,10H2,1-3H3
Canonical SMILES:	COC1Cc2cc(O)c(c(c2)c2cc(CCCCC1=O)c(c(c2OC)OC)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
NPO15146	Myrica nana	Species	Myricaceae	Eukaryota				PMID[18723353]

Biological Activity

Activity Type	# Activity
Others	5

Activity Type	# Activity
Others	5

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	-3.27	%	18687007
NPT2	Others	Unspecified	Inhibition	=	15.27	%	18687007
NPT2	Others	Unspecified	Inhibition	=	29.76	%	23743282
NPT2	Others	Unspecified	Inhibition	=	9.22	%	17672504
NPT2	Others	Unspecified	Inhibition	=	49.25	%	20329739

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 NPC474982 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	253
0.1-0.2	1076
0.2-0.3	2208
0.3-0.4	5500
0.4-0.5	7928
0.5-0.6	2408
0.6-0.7	3863
0.7-0.8	5823
0.8-0.85	1624
0.85-0.9	201
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9784	High Similarity	NPC474799
0.9565	High Similarity	NPC19158
0.9362	High Similarity	NPC16353
0.9203	High Similarity	NPC152209
0.9065	High Similarity	NPC256262
0.8951	High Similarity	NPC472332
0.8951	High Similarity	NPC472335
0.8904	High Similarity	NPC208507
0.8904	High Similarity	NPC472333
0.8836	High Similarity	NPC157133
0.8832	High Similarity	NPC28765
0.8811	High Similarity	NPC266650
0.8784	High Similarity	NPC237904
0.8759	High Similarity	NPC252131
0.8732	High Similarity	NPC133025
0.8705	High Similarity	NPC143483
0.8701	High Similarity	NPC282009
0.8701	High Similarity	NPC287328
0.8701	High Similarity	NPC470326
0.8699	High Similarity	NPC50954
0.8696	High Similarity	NPC154866
0.8696	High Similarity	NPC472968
0.8693	High Similarity	NPC471479
0.8693	High Similarity	NPC471515
0.869	High Similarity	NPC41782
0.8684	High Similarity	NPC470327
0.8684	High Similarity	NPC477503
0.8684	High Similarity	NPC45849
0.8684	High Similarity	NPC200761
0.8671	High Similarity	NPC3072
0.8671	High Similarity	NPC46277
0.8671	High Similarity	NPC156948
0.8671	High Similarity	NPC86605
0.8671	High Similarity	NPC301765
0.8649	High Similarity	NPC30720
0.8649	High Similarity	NPC223592
0.8645	High Similarity	NPC471499
0.8643	High Similarity	NPC474017
0.8639	High Similarity	NPC207732
0.8639	High Similarity	NPC105213
0.8636	High Similarity	NPC104876
0.8636	High Similarity	NPC245891
0.8636	High Similarity	NPC22192
0.8633	High Similarity	NPC170844
0.8633	High Similarity	NPC476968
0.8633	High Similarity	NPC212015
0.863	High Similarity	NPC470811
0.863	High Similarity	NPC273657
0.863	High Similarity	NPC106920
0.863	High Similarity	NPC477697
0.863	High Similarity	NPC477696
0.8627	High Similarity	NPC471500
0.8627	High Similarity	NPC35038
0.8627	High Similarity	NPC472626
0.8627	High Similarity	NPC278778
0.8627	High Similarity	NPC209614
0.8627	High Similarity	NPC470328
0.8627	High Similarity	NPC195796
0.8627	High Similarity	NPC469474
0.8627	High Similarity	NPC291878
0.8623	High Similarity	NPC266555
0.8623	High Similarity	NPC124452
0.8623	High Similarity	NPC293054
0.8623	High Similarity	NPC324112
0.8623	High Similarity	NPC169474
0.8623	High Similarity	NPC21563
0.8623	High Similarity	NPC246620
0.8623	High Similarity	NPC82679
0.8623	High Similarity	NPC236791
0.8623	High Similarity	NPC159968
0.8623	High Similarity	NPC74817
0.8623	High Similarity	NPC282000
0.8621	High Similarity	NPC87725
0.8621	High Similarity	NPC263261
0.8611	High Similarity	NPC471183
0.8611	High Similarity	NPC260741
0.8611	High Similarity	NPC70682
0.8609	High Similarity	NPC256406
0.8609	High Similarity	NPC246566
0.8609	High Similarity	NPC272566
0.8609	High Similarity	NPC95498
0.8601	High Similarity	NPC471182
0.8601	High Similarity	NPC470802
0.8601	High Similarity	NPC143139
0.8601	High Similarity	NPC202846
0.8599	High Similarity	NPC62261
0.8599	High Similarity	NPC475888
0.8599	High Similarity	NPC470457
0.8592	High Similarity	NPC469659
0.8592	High Similarity	NPC276026
0.8592	High Similarity	NPC188378
0.8592	High Similarity	NPC206737
0.8592	High Similarity	NPC56764
0.8592	High Similarity	NPC125649
0.8592	High Similarity	NPC289258
0.8592	High Similarity	NPC555
0.8592	High Similarity	NPC7515
0.8591	High Similarity	NPC304821
0.859	High Similarity	NPC211107
0.8582	High Similarity	NPC175067
0.8582	High Similarity	NPC204215
0.8582	High Similarity	NPC6451
0.8581	High Similarity	NPC246478
0.8581	High Similarity	NPC36217
0.8571	High Similarity	NPC126836
0.8571	High Similarity	NPC223787
0.8571	High Similarity	NPC291508
0.8571	High Similarity	NPC474055
0.8571	High Similarity	NPC311680
0.8571	High Similarity	NPC51840
0.8571	High Similarity	NPC87883
0.8571	High Similarity	NPC27337
0.8571	High Similarity	NPC299221
0.8571	High Similarity	NPC234488
0.8571	High Similarity	NPC472598
0.8562	High Similarity	NPC110419
0.8562	High Similarity	NPC476642
0.8562	High Similarity	NPC133392
0.8562	High Similarity	NPC134287
0.8562	High Similarity	NPC130589
0.8561	High Similarity	NPC206615
0.8561	High Similarity	NPC98631
0.8561	High Similarity	NPC470213
0.8561	High Similarity	NPC186843
0.8553	High Similarity	NPC199773
0.8553	High Similarity	NPC324233
0.8553	High Similarity	NPC65591
0.8553	High Similarity	NPC178574
0.8553	High Similarity	NPC471982
0.8553	High Similarity	NPC106976
0.8553	High Similarity	NPC323626
0.8552	High Similarity	NPC295719
0.8552	High Similarity	NPC165026
0.8552	High Similarity	NPC34431
0.8552	High Similarity	NPC12668
0.8552	High Similarity	NPC308768
0.8552	High Similarity	NPC322021
0.8552	High Similarity	NPC259519
0.8552	High Similarity	NPC73505
0.8551	High Similarity	NPC78974
0.8551	High Similarity	NPC223136
0.8551	High Similarity	NPC214406
0.8551	High Similarity	NPC18924
0.8551	High Similarity	NPC28730
0.8551	High Similarity	NPC103823
0.8551	High Similarity	NPC44748
0.8551	High Similarity	NPC76451
0.8551	High Similarity	NPC223953
0.8543	High Similarity	NPC472279
0.8542	High Similarity	NPC242715
0.8542	High Similarity	NPC56329
0.8542	High Similarity	NPC22902
0.8535	High Similarity	NPC41301
0.8535	High Similarity	NPC474240
0.8535	High Similarity	NPC472582
0.8535	High Similarity	NPC470459
0.8535	High Similarity	NPC472625
0.8533	High Similarity	NPC125570
0.8533	High Similarity	NPC238279
0.8533	High Similarity	NPC166036
0.8533	High Similarity	NPC203077
0.8531	High Similarity	NPC112246
0.8531	High Similarity	NPC94750
0.8531	High Similarity	NPC473413
0.8531	High Similarity	NPC240279
0.8531	High Similarity	NPC69029
0.8531	High Similarity	NPC10314
0.8531	High Similarity	NPC55239
0.8531	High Similarity	NPC180602
0.8531	High Similarity	NPC47398
0.8531	High Similarity	NPC234333
0.8531	High Similarity	NPC108198
0.8531	High Similarity	NPC470356
0.8531	High Similarity	NPC241241
0.8531	High Similarity	NPC214853
0.8531	High Similarity	NPC474206
0.8531	High Similarity	NPC112939
0.8531	High Similarity	NPC200557
0.8531	High Similarity	NPC158142
0.8531	High Similarity	NPC121812
0.8531	High Similarity	NPC260898
0.8531	High Similarity	NPC294884
0.8526	High Similarity	NPC187354
0.8523	High Similarity	NPC165389
0.8521	High Similarity	NPC475840
0.8521	High Similarity	NPC32778
0.8521	High Similarity	NPC158331
0.8521	High Similarity	NPC170185
0.8516	High Similarity	NPC477410
0.8514	High Similarity	NPC275278
0.8511	High Similarity	NPC474356
0.8511	High Similarity	NPC12275
0.8511	High Similarity	NPC15543
0.8511	High Similarity	NPC45715
0.8511	High Similarity	NPC232275
0.8506	High Similarity	NPC165483
0.8506	High Similarity	NPC13858
0.8506	High Similarity	NPC320825
0.8506	High Similarity	NPC326037
0.8506	High Similarity	NPC250922

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474982 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	873
0.2-0.3	1586
0.3-0.4	2593
0.4-0.5	1970
0.5-0.6	1057
0.6-0.7	637
0.7-0.8	160
0.8-0.85	20
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8633	High Similarity	NPD3027	Phase 3
0.8497	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8431	Intermediate Similarity	NPD1934	Approved
0.8387	Intermediate Similarity	NPD3882	Suspended
0.828	Intermediate Similarity	NPD6234	Discontinued
0.825	Intermediate Similarity	NPD6166	Phase 2
0.825	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1613	Approved
0.8194	Intermediate Similarity	NPD37	Approved
0.8141	Intermediate Similarity	NPD2801	Approved
0.8099	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD3817	Phase 2
0.8042	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD1512	Approved
0.8038	Intermediate Similarity	NPD4967	Phase 2
0.8038	Intermediate Similarity	NPD4966	Approved
0.8038	Intermediate Similarity	NPD4965	Approved
0.8038	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6232	Discontinued
0.7987	Intermediate Similarity	NPD7075	Discontinued
0.7975	Intermediate Similarity	NPD7473	Discontinued
0.7974	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD4380	Phase 2
0.7927	Intermediate Similarity	NPD7228	Approved
0.7911	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD1511	Approved
0.7892	Intermediate Similarity	NPD6797	Phase 2
0.7879	Intermediate Similarity	NPD5844	Phase 1
0.7853	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD7251	Discontinued
0.7831	Intermediate Similarity	NPD7074	Phase 3
0.7823	Intermediate Similarity	NPD4060	Phase 1
0.7818	Intermediate Similarity	NPD3818	Discontinued
0.7817	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD7808	Phase 3
0.7784	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5494	Approved
0.7771	Intermediate Similarity	NPD7054	Approved
0.777	Intermediate Similarity	NPD6355	Discontinued
0.7736	Intermediate Similarity	NPD6801	Discontinued
0.7725	Intermediate Similarity	NPD7472	Approved
0.7688	Intermediate Similarity	NPD1465	Phase 2
0.7687	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD6798	Discontinued
0.7677	Intermediate Similarity	NPD6799	Approved
0.7665	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD6190	Approved
0.7622	Intermediate Similarity	NPD7199	Phase 2
0.7622	Intermediate Similarity	NPD6959	Discontinued
0.7622	Intermediate Similarity	NPD1247	Approved
0.7616	Intermediate Similarity	NPD1510	Phase 2
0.761	Intermediate Similarity	NPD6599	Discontinued
0.7607	Intermediate Similarity	NPD919	Approved
0.7603	Intermediate Similarity	NPD3018	Phase 2
0.7584	Intermediate Similarity	NPD1240	Approved
0.7576	Intermediate Similarity	NPD3787	Discontinued
0.7566	Intermediate Similarity	NPD2935	Discontinued
0.7566	Intermediate Similarity	NPD6099	Approved
0.7566	Intermediate Similarity	NPD6100	Approved
0.7558	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD4908	Phase 1
0.7533	Intermediate Similarity	NPD230	Phase 1
0.7531	Intermediate Similarity	NPD5402	Approved
0.7531	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD6559	Discontinued
0.7517	Intermediate Similarity	NPD6233	Phase 2
0.7516	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4625	Phase 3
0.7483	Intermediate Similarity	NPD1607	Approved
0.7469	Intermediate Similarity	NPD7819	Suspended
0.7468	Intermediate Similarity	NPD1549	Phase 2
0.7467	Intermediate Similarity	NPD943	Approved
0.7465	Intermediate Similarity	NPD1651	Approved
0.7448	Intermediate Similarity	NPD2983	Phase 2
0.7448	Intermediate Similarity	NPD2982	Phase 2
0.7439	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD1610	Phase 2
0.7427	Intermediate Similarity	NPD7240	Approved
0.7425	Intermediate Similarity	NPD3926	Phase 2
0.7421	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD5403	Approved
0.741	Intermediate Similarity	NPD5283	Phase 1
0.7405	Intermediate Similarity	NPD2533	Approved
0.7405	Intermediate Similarity	NPD2534	Approved
0.7405	Intermediate Similarity	NPD2532	Approved
0.7396	Intermediate Similarity	NPD3751	Discontinued
0.7391	Intermediate Similarity	NPD228	Approved
0.7379	Intermediate Similarity	NPD2981	Phase 2
0.7378	Intermediate Similarity	NPD7768	Phase 2
0.7375	Intermediate Similarity	NPD1653	Approved
0.7372	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD3750	Approved
0.7355	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD3620	Phase 2
0.7346	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD2796	Approved
0.733	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD5536	Phase 2
0.7299	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD5401	Approved
0.7296	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4062	Phase 3
0.7279	Intermediate Similarity	NPD1283	Approved
0.7273	Intermediate Similarity	NPD1548	Phase 1
0.7273	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7095	Approved
0.7262	Intermediate Similarity	NPD7229	Phase 3
0.7261	Intermediate Similarity	NPD4628	Phase 3
0.7261	Intermediate Similarity	NPD4110	Phase 3
0.7261	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD8455	Phase 2
0.7248	Intermediate Similarity	NPD9494	Approved
0.7248	Intermediate Similarity	NPD2861	Phase 2
0.7239	Intermediate Similarity	NPD7411	Suspended
0.7239	Intermediate Similarity	NPD5089	Approved
0.7239	Intermediate Similarity	NPD5090	Approved
0.7233	Intermediate Similarity	NPD4357	Discontinued
0.7226	Intermediate Similarity	NPD2438	Suspended
0.7219	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD4749	Approved
0.7211	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD6674	Discontinued
0.7197	Intermediate Similarity	NPD2800	Approved
0.7197	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD5762	Approved
0.7179	Intermediate Similarity	NPD5763	Approved
0.7176	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6651	Approved
0.7134	Intermediate Similarity	NPD2424	Discontinued
0.7134	Intermediate Similarity	NPD4534	Discontinued
0.7125	Intermediate Similarity	NPD7390	Discontinued
0.7124	Intermediate Similarity	NPD2979	Phase 3
0.7122	Intermediate Similarity	NPD3021	Approved
0.7122	Intermediate Similarity	NPD3022	Approved
0.712	Intermediate Similarity	NPD2493	Approved
0.712	Intermediate Similarity	NPD2494	Approved
0.7107	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD3705	Approved
0.7075	Intermediate Similarity	NPD1281	Approved
0.707	Intermediate Similarity	NPD6005	Phase 3
0.707	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6002	Phase 3
0.707	Intermediate Similarity	NPD7266	Discontinued
0.707	Intermediate Similarity	NPD6004	Phase 3
0.707	Intermediate Similarity	NPD3540	Phase 1
0.707	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD3748	Approved
0.7044	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD8166	Discontinued
0.7041	Intermediate Similarity	NPD6746	Phase 2
0.7037	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD3452	Approved
0.7027	Intermediate Similarity	NPD3450	Approved
0.7027	Intermediate Similarity	NPD1608	Approved
0.7025	Intermediate Similarity	NPD5958	Discontinued
0.7024	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD5242	Approved
0.7012	Intermediate Similarity	NPD4005	Discontinued
0.7006	Intermediate Similarity	NPD1551	Phase 2
0.7006	Intermediate Similarity	NPD3539	Phase 1
0.7005	Intermediate Similarity	NPD4583	Approved
0.7005	Intermediate Similarity	NPD4582	Approved
0.7	Intermediate Similarity	NPD2488	Approved
0.7	Intermediate Similarity	NPD8127	Discontinued
0.7	Intermediate Similarity	NPD2490	Approved
0.7	Intermediate Similarity	NPD2797	Approved
0.7	Intermediate Similarity	NPD2219	Phase 1
0.6993	Remote Similarity	NPD3268	Approved
0.6968	Remote Similarity	NPD5124	Phase 1
0.6968	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD447	Suspended
0.6962	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD422	Phase 1
0.6952	Remote Similarity	NPD7680	Approved
0.6952	Remote Similarity	NPD4004	Approved
0.6952	Remote Similarity	NPD4002	Approved
0.6949	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD4585	Approved
0.6943	Remote Similarity	NPD7033	Discontinued
0.6943	Remote Similarity	NPD2799	Discontinued
0.6941	Remote Similarity	NPD4666	Phase 3
0.6939	Remote Similarity	NPD4626	Approved
0.6933	Remote Similarity	NPD8651	Approved
0.6932	Remote Similarity	NPD7685	Pre-registration
0.6913	Remote Similarity	NPD9269	Phase 2
0.6909	Remote Similarity	NPD7458	Discontinued

Structure

NPC474982 OpenBabel07101718332D 29 31 0 0 1 0 0 0 0 0999 V2000 -3.1335 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 -1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 0.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2155 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 0.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 0.4474 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 -2.4516 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -2.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -1.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 1.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44579886
ChEMBL	CHEMBL491043
ZINC

Physicochemical Properties

Molecular Weight:	402.17
ALogP:	-2.3736
MLogP:	3.11
XLogP:	1.613
# Rotatable Bonds:	9
Polar Surface Area:	105.45
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	29

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