NPASS Natural Product

Natural Product: NPC339338

Natural Product ID:	NPC339338
Common Name:	Pseurotin A1
IUPAC Name:	(5S,8S,9S)-8-benzoyl-2-[(E,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
Synonyms:
Molecular Formula:	C22H25NO8
Standard InCHIKey:	SLYDIPAXCVVRNY-VLINKQCSSA-N
Standard InCHI:	InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5+/t14-,15-,19-,21+,22+/m0/s1
Canonical SMILES:	CC/C=C/[C@@H]([C@@H](C1=C(C)C(=O)[C@]2(O1)C(=N[C@@]([C@H]2O)(OC)C(=O)c1ccccc1)O)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
NPO10538	Aspergillus fumigatus	Species	Aspergillaceae	Eukaryota	stem bark of Melia azedarach			PMID[22409377]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LC50	>	100	ug/ml	18543965

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 NPC339338 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	128
0.1-0.2	647
0.2-0.3	1913
0.3-0.4	5617
0.4-0.5	10704
0.5-0.6	10602
0.6-0.7	1256
0.7-0.8	18
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC146097
1.0	High Similarity	NPC227905
0.9856	High Similarity	NPC185404
0.8986	High Similarity	NPC477680
0.7534	Intermediate Similarity	NPC81135
0.7347	Intermediate Similarity	NPC236405
0.7255	Intermediate Similarity	NPC208725
0.719	Intermediate Similarity	NPC279045
0.719	Intermediate Similarity	NPC113325
0.7183	Intermediate Similarity	NPC188010
0.7152	Intermediate Similarity	NPC49565
0.7133	Intermediate Similarity	NPC116057
0.7124	Intermediate Similarity	NPC228511
0.7097	Intermediate Similarity	NPC473055
0.7097	Intermediate Similarity	NPC473052
0.7083	Intermediate Similarity	NPC471553
0.7059	Intermediate Similarity	NPC328070
0.7055	Intermediate Similarity	NPC105709
0.7051	Intermediate Similarity	NPC471201
0.7051	Intermediate Similarity	NPC322526
0.7039	Intermediate Similarity	NPC183722
0.7027	Intermediate Similarity	NPC65627
0.6962	Remote Similarity	NPC261709
0.6962	Remote Similarity	NPC111586
0.6962	Remote Similarity	NPC108852
0.6946	Remote Similarity	NPC476194
0.6923	Remote Similarity	NPC472247
0.6923	Remote Similarity	NPC175870
0.6908	Remote Similarity	NPC316553
0.6908	Remote Similarity	NPC472413
0.6857	Remote Similarity	NPC315406
0.6824	Remote Similarity	NPC190663
0.6824	Remote Similarity	NPC80150
0.6818	Remote Similarity	NPC262819
0.68	Remote Similarity	NPC472415
0.6797	Remote Similarity	NPC71271
0.6797	Remote Similarity	NPC472707
0.6796	Remote Similarity	NPC471395
0.6795	Remote Similarity	NPC144257
0.679	Remote Similarity	NPC31171
0.679	Remote Similarity	NPC237240
0.6788	Remote Similarity	NPC4108
0.6781	Remote Similarity	NPC108532
0.6776	Remote Similarity	NPC33372
0.6776	Remote Similarity	NPC67246
0.6776	Remote Similarity	NPC294050
0.6776	Remote Similarity	NPC328997
0.6774	Remote Similarity	NPC42423
0.6733	Remote Similarity	NPC160493
0.6728	Remote Similarity	NPC45307
0.6727	Remote Similarity	NPC162104
0.6721	Remote Similarity	NPC471754
0.6721	Remote Similarity	NPC206211
0.6721	Remote Similarity	NPC306001
0.6721	Remote Similarity	NPC473400
0.6721	Remote Similarity	NPC317882
0.6721	Remote Similarity	NPC473300
0.6721	Remote Similarity	NPC475336
0.6721	Remote Similarity	NPC471629
0.6721	Remote Similarity	NPC275170
0.6721	Remote Similarity	NPC324251
0.6721	Remote Similarity	NPC453583
0.6711	Remote Similarity	NPC478014
0.6711	Remote Similarity	NPC478016
0.6711	Remote Similarity	NPC246166
0.6711	Remote Similarity	NPC478015
0.6709	Remote Similarity	NPC474659
0.6708	Remote Similarity	NPC474303
0.6708	Remote Similarity	NPC473497
0.6708	Remote Similarity	NPC475413
0.6707	Remote Similarity	NPC170668
0.6707	Remote Similarity	NPC477737
0.6704	Remote Similarity	NPC469973
0.669	Remote Similarity	NPC474544
0.669	Remote Similarity	NPC475282
0.669	Remote Similarity	NPC1986
0.669	Remote Similarity	NPC474363
0.6689	Remote Similarity	NPC139171
0.6687	Remote Similarity	NPC477097
0.6687	Remote Similarity	NPC477101
0.6687	Remote Similarity	NPC239770
0.6687	Remote Similarity	NPC477099
0.6685	Remote Similarity	NPC313708
0.6667	Remote Similarity	NPC278097
0.6667	Remote Similarity	NPC201692
0.6667	Remote Similarity	NPC477250
0.6667	Remote Similarity	NPC79608
0.6667	Remote Similarity	NPC205389
0.6647	Remote Similarity	NPC471203
0.6645	Remote Similarity	NPC471466
0.6631	Remote Similarity	NPC471606
0.6631	Remote Similarity	NPC208553
0.6631	Remote Similarity	NPC181964
0.6624	Remote Similarity	NPC108553
0.6609	Remote Similarity	NPC101207
0.6604	Remote Similarity	NPC477367
0.6604	Remote Similarity	NPC232888
0.6604	Remote Similarity	NPC23894
0.6601	Remote Similarity	NPC477249
0.6601	Remote Similarity	NPC472414
0.6601	Remote Similarity	NPC477248
0.6601	Remote Similarity	NPC47667
0.6599	Remote Similarity	NPC210531
0.6596	Remote Similarity	NPC473558
0.659	Remote Similarity	NPC15506
0.6587	Remote Similarity	NPC232583
0.6587	Remote Similarity	NPC25484
0.6585	Remote Similarity	NPC135121
0.6578	Remote Similarity	NPC215892
0.6578	Remote Similarity	NPC242662
0.6578	Remote Similarity	NPC191193
0.6578	Remote Similarity	NPC321072
0.6576	Remote Similarity	NPC471623
0.6571	Remote Similarity	NPC314693
0.6568	Remote Similarity	NPC477098
0.6568	Remote Similarity	NPC477100
0.6562	Remote Similarity	NPC217673
0.6562	Remote Similarity	NPC52523
0.6561	Remote Similarity	NPC471334
0.6561	Remote Similarity	NPC17567
0.6558	Remote Similarity	NPC476033
0.6558	Remote Similarity	NPC65310
0.6557	Remote Similarity	NPC295531
0.6552	Remote Similarity	NPC474314
0.6548	Remote Similarity	NPC101043
0.6548	Remote Similarity	NPC306799
0.6548	Remote Similarity	NPC471103
0.6545	Remote Similarity	NPC246412
0.6545	Remote Similarity	NPC173934
0.6543	Remote Similarity	NPC251439
0.6543	Remote Similarity	NPC107571
0.6543	Remote Similarity	NPC173980
0.6541	Remote Similarity	NPC136994
0.6541	Remote Similarity	NPC477368
0.6541	Remote Similarity	NPC88255
0.6536	Remote Similarity	NPC285394
0.6531	Remote Similarity	NPC470764
0.6531	Remote Similarity	NPC469509
0.6529	Remote Similarity	NPC473670
0.6529	Remote Similarity	NPC21410
0.6522	Remote Similarity	NPC27721
0.6522	Remote Similarity	NPC86772
0.6522	Remote Similarity	NPC46098
0.6522	Remote Similarity	NPC268841
0.6522	Remote Similarity	NPC307357
0.6516	Remote Similarity	NPC146239
0.6512	Remote Similarity	NPC156348
0.6509	Remote Similarity	NPC32197
0.6508	Remote Similarity	NPC473490
0.6507	Remote Similarity	NPC477246
0.6507	Remote Similarity	NPC477245
0.6503	Remote Similarity	NPC242355
0.65	Remote Similarity	NPC6570
0.6497	Remote Similarity	NPC12890
0.6497	Remote Similarity	NPC272946
0.6494	Remote Similarity	NPC244454
0.6494	Remote Similarity	NPC71205
0.6492	Remote Similarity	NPC472391
0.6488	Remote Similarity	NPC469425
0.6485	Remote Similarity	NPC110305
0.6483	Remote Similarity	NPC477247
0.6481	Remote Similarity	NPC272523
0.6481	Remote Similarity	NPC325805
0.6478	Remote Similarity	NPC477364
0.6474	Remote Similarity	NPC477370
0.6474	Remote Similarity	NPC213969
0.6474	Remote Similarity	NPC295478
0.6474	Remote Similarity	NPC67080
0.6474	Remote Similarity	NPC165726
0.6471	Remote Similarity	NPC35996
0.6471	Remote Similarity	NPC474620
0.6471	Remote Similarity	NPC469927
0.6467	Remote Similarity	NPC314992
0.6467	Remote Similarity	NPC310467
0.6467	Remote Similarity	NPC237420
0.6463	Remote Similarity	NPC477217
0.6463	Remote Similarity	NPC201244
0.6463	Remote Similarity	NPC241851
0.646	Remote Similarity	NPC202729
0.646	Remote Similarity	NPC236795
0.6456	Remote Similarity	NPC45191
0.645	Remote Similarity	NPC132810
0.645	Remote Similarity	NPC51602
0.6446	Remote Similarity	NPC127857
0.644	Remote Similarity	NPC472375
0.644	Remote Similarity	NPC472392
0.6438	Remote Similarity	NPC28836
0.6438	Remote Similarity	NPC311492
0.6433	Remote Similarity	NPC114357
0.6433	Remote Similarity	NPC259144
0.6433	Remote Similarity	NPC212699
0.6433	Remote Similarity	NPC469930
0.6433	Remote Similarity	NPC474378
0.6433	Remote Similarity	NPC474219
0.6433	Remote Similarity	NPC155329
0.6433	Remote Similarity	NPC197743
0.6433	Remote Similarity	NPC207675
0.6433	Remote Similarity	NPC251139
0.6433	Remote Similarity	NPC297145
0.6429	Remote Similarity	NPC60509

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC339338 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	475
0.2-0.3	936
0.3-0.4	2340
0.4-0.5	3351
0.5-0.6	1726
0.6-0.7	195
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6928	Remote Similarity	NPD4738	Phase 2
0.679	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD2067	Discontinued
0.6742	Remote Similarity	NPD5030	Phase 2
0.6728	Remote Similarity	NPD2575	Approved
0.6704	Remote Similarity	NPD5026	Approved
0.6704	Remote Similarity	NPD5034	Approved
0.6704	Remote Similarity	NPD36	Approved
0.6704	Remote Similarity	NPD5028	Approved
0.6704	Remote Similarity	NPD4955	Approved
0.6704	Remote Similarity	NPD4954	Approved
0.6688	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD7972	Discontinued
0.6644	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6631	Remote Similarity	NPD8485	Approved
0.663	Remote Similarity	NPD8407	Phase 2
0.6593	Remote Similarity	NPD5036	Approved
0.6592	Remote Similarity	NPD3823	Discontinued
0.6581	Remote Similarity	NPD3664	Approved
0.6581	Remote Similarity	NPD3663	Approved
0.6581	Remote Similarity	NPD3661	Approved
0.6581	Remote Similarity	NPD3662	Phase 3
0.6576	Remote Similarity	NPD8435	Approved
0.6576	Remote Similarity	NPD8361	Approved
0.6576	Remote Similarity	NPD8360	Approved
0.6575	Remote Similarity	NPD5035	Approved
0.6558	Remote Similarity	NPD2627	Approved
0.6558	Remote Similarity	NPD2159	Approved
0.6558	Remote Similarity	NPD2628	Approved
0.6558	Remote Similarity	NPD2626	Approved
0.6558	Remote Similarity	NPD2625	Approved
0.6558	Remote Similarity	NPD2160	Approved
0.6557	Remote Similarity	NPD5038	Approved
0.6557	Remote Similarity	NPD5037	Approved
0.6556	Remote Similarity	NPD8368	Discontinued
0.6536	Remote Similarity	NPD5157	Phase 1
0.6536	Remote Similarity	NPD5159	Phase 2
0.6536	Remote Similarity	NPD5158	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD6325	Discontinued
0.6478	Remote Similarity	NPD8265	Approved
0.6474	Remote Similarity	NPD7565	Approved
0.6474	Remote Similarity	NPD5204	Approved
0.6467	Remote Similarity	NPD2218	Phase 2
0.6467	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6467	Remote Similarity	NPD2217	Approved
0.6433	Remote Similarity	NPD5203	Approved
0.6433	Remote Similarity	NPD5201	Approved
0.6433	Remote Similarity	NPD4617	Approved
0.6433	Remote Similarity	NPD4620	Approved
0.6408	Remote Similarity	NPD1237	Approved
0.6375	Remote Similarity	NPD6309	Approved
0.6375	Remote Similarity	NPD6311	Approved
0.6375	Remote Similarity	NPD6310	Approved
0.6352	Remote Similarity	NPD4621	Approved
0.6352	Remote Similarity	NPD4619	Approved
0.634	Remote Similarity	NPD4135	Approved
0.634	Remote Similarity	NPD4136	Approved
0.634	Remote Similarity	NPD4106	Approved
0.6337	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD2613	Approved
0.6329	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5981	Approved
0.6313	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD2629	Approved
0.6306	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6299	Remote Similarity	NPD4807	Approved
0.6299	Remote Similarity	NPD4216	Approved
0.6299	Remote Similarity	NPD2612	Approved
0.6299	Remote Similarity	NPD4215	Approved
0.6299	Remote Similarity	NPD2610	Approved
0.6299	Remote Similarity	NPD4806	Approved
0.6299	Remote Similarity	NPD2611	Approved
0.6299	Remote Similarity	NPD3131	Approved
0.6299	Remote Similarity	NPD2608	Approved
0.6299	Remote Similarity	NPD4218	Approved
0.6299	Remote Similarity	NPD4217	Approved
0.6299	Remote Similarity	NPD3132	Approved
0.6299	Remote Similarity	NPD2609	Approved
0.6296	Remote Similarity	NPD8172	Phase 2
0.6296	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD8173	Phase 2
0.6284	Remote Similarity	NPD5031	Approved
0.6284	Remote Similarity	NPD5027	Approved
0.6284	Remote Similarity	NPD5029	Approved
0.6275	Remote Similarity	NPD5305	Approved
0.6275	Remote Similarity	NPD5306	Approved
0.6273	Remote Similarity	NPD5119	Approved
0.6273	Remote Similarity	NPD5121	Approved
0.6273	Remote Similarity	NPD5120	Approved
0.6272	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5032	Approved
0.6243	Remote Similarity	NPD3819	Phase 2
0.6242	Remote Similarity	NPD2652	Approved
0.6242	Remote Similarity	NPD7978	Discontinued
0.6242	Remote Similarity	NPD2650	Approved
0.6237	Remote Similarity	NPD3154	Approved
0.6237	Remote Similarity	NPD3153	Approved
0.6235	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6228	Remote Similarity	NPD3400	Discontinued
0.6223	Remote Similarity	NPD6836	Approved
0.6211	Remote Similarity	NPD3616	Approved
0.6211	Remote Similarity	NPD3088	Approved
0.6211	Remote Similarity	NPD2571	Approved
0.6211	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD3089	Approved
0.6211	Remote Similarity	NPD2574	Discontinued
0.6211	Remote Similarity	NPD2573	Approved
0.6211	Remote Similarity	NPD3615	Approved
0.6211	Remote Similarity	NPD2570	Approved
0.6211	Remote Similarity	NPD3087	Approved
0.6211	Remote Similarity	NPD3090	Approved
0.6211	Remote Similarity	NPD4466	Phase 1
0.6211	Remote Similarity	NPD2566	Approved
0.6211	Remote Similarity	NPD3614	Approved
0.6211	Remote Similarity	NPD4746	Phase 3
0.6211	Remote Similarity	NPD4745	Approved
0.6209	Remote Similarity	NPD4105	Approved
0.6209	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD4102	Approved
0.6203	Remote Similarity	NPD8150	Discontinued
0.6186	Remote Similarity	NPD4914	Approved
0.6185	Remote Similarity	NPD8417	Discontinued
0.6176	Remote Similarity	NPD4662	Approved
0.6176	Remote Similarity	NPD4661	Approved
0.6159	Remote Similarity	NPD2569	Approved
0.6159	Remote Similarity	NPD1348	Approved
0.6159	Remote Similarity	NPD2567	Approved
0.6154	Remote Similarity	NPD2163	Approved
0.6154	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3300	Phase 2
0.615	Remote Similarity	NPD7874	Approved
0.615	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD3067	Approved
0.6145	Remote Similarity	NPD4152	Approved
0.6135	Remote Similarity	NPD4684	Phase 3
0.6135	Remote Similarity	NPD4685	Phase 3
0.6135	Remote Similarity	NPD4686	Approved
0.6127	Remote Similarity	NPD3455	Phase 2
0.6127	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD8404	Phase 2
0.6126	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD6213	Phase 3
0.6126	Remote Similarity	NPD6212	Phase 3
0.6119	Remote Similarity	NPD7801	Approved
0.6114	Remote Similarity	NPD6844	Discontinued
0.6114	Remote Similarity	NPD7029	Discontinued
0.6111	Remote Similarity	NPD6647	Phase 2
0.6098	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6096	Remote Similarity	NPD467	Phase 1
0.6094	Remote Similarity	NPD6535	Approved
0.6094	Remote Similarity	NPD6534	Approved
0.6092	Remote Similarity	NPD4380	Phase 2
0.609	Remote Similarity	NPD6287	Discontinued
0.6089	Remote Similarity	NPD8462	Phase 1
0.6087	Remote Similarity	NPD3136	Phase 2
0.6084	Remote Similarity	NPD4172	Approved
0.6084	Remote Similarity	NPD4173	Approved
0.608	Remote Similarity	NPD7460	Discontinued
0.6076	Remote Similarity	NPD5667	Approved
0.6073	Remote Similarity	NPD5968	Phase 3
0.6069	Remote Similarity	NPD7239	Suspended
0.6067	Remote Similarity	NPD7075	Discontinued
0.6061	Remote Similarity	NPD6852	Discontinued
0.6059	Remote Similarity	NPD7236	Approved
0.6056	Remote Similarity	NPD9495	Approved
0.6048	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6045	Remote Similarity	NPD5402	Approved
0.604	Remote Similarity	NPD3643	Approved
0.604	Remote Similarity	NPD3642	Approved
0.604	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.604	Remote Similarity	NPD3644	Approved
0.6034	Remote Similarity	NPD2651	Approved
0.6034	Remote Similarity	NPD2649	Approved
0.6031	Remote Similarity	NPD7282	Approved
0.6023	Remote Similarity	NPD7011	Discontinued
0.6023	Remote Similarity	NPD6801	Discontinued
0.602	Remote Similarity	NPD6776	Approved
0.602	Remote Similarity	NPD6779	Approved
0.602	Remote Similarity	NPD6781	Approved
0.602	Remote Similarity	NPD6780	Approved
0.602	Remote Similarity	NPD6778	Approved
0.602	Remote Similarity	NPD6777	Approved
0.602	Remote Similarity	NPD6782	Approved
0.6013	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD3123	Discovery
0.6012	Remote Similarity	NPD5403	Approved
0.6012	Remote Similarity	NPD2424	Discontinued
0.6012	Remote Similarity	NPD5729	Clinical (unspecified phase)
0.6011	Remote Similarity	NPD3882	Suspended
0.6	Remote Similarity	NPD7699	Phase 2
0.6	Remote Similarity	NPD4980	Approved
0.6	Remote Similarity	NPD6190	Approved
0.6	Remote Similarity	NPD7700	Phase 2
0.5989	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.5988	Remote Similarity	NPD6039	Approved
0.5988	Remote Similarity	NPD5712	Approved
0.598	Remote Similarity	NPD8320	Phase 1
0.598	Remote Similarity	NPD8319	Approved

Structure

NPC339338 OpenBabel07101719512D 31 33 0 0 1 0 0 0 0 0999 V2000 -3.9899 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -0.9430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4899 -1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4899 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9899 -0.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -2.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 1 0 0 0 15 16 1 0 0 0 0 15 25 1 1 0 0 0 16 31 1 0 0 0 0 17 26 2 0 0 0 0 18 27 2 0 0 0 0 19 21 1 1 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 17 1 6 0 0 0 21 31 1 0 0 0 0 22 18 1 1 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51413491
ChEMBL	CHEMBL2229123
ZINC

Physicochemical Properties

Molecular Weight:	431.16
ALogP:	-1.9136
MLogP:	2.89
XLogP:	1.789
# Rotatable Bonds:	14
Polar Surface Area:	145.88
# H-Bond Aceptor:	9
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

Download Data

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