NPASS Natural Product

Natural Product: NPC476300

Natural Product ID:	NPC476300
Common Name:	Durumolide H
IUPAC Name:	[(3aR,5S,6S,9E,13E,15R,15aR)-5,15-diacetyloxy-6-hydroxy-10,14-dimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-6-yl]methyl acetate
Synonyms:	durumolide H
Molecular Formula:	C26H36O9
Standard InCHIKey:	CIJZLEWXVWDHKF-QXBHXXQOSA-N
Standard InCHI:	InChI=1S/C26H36O9/c1-15-9-7-11-16(2)23(34-20(6)29)24-21(17(3)25(30)35-24)13-22(33-19(5)28)26(31,12-8-10-15)14-32-18(4)27/h10-11,21-24,31H,3,7-9,12-14H2,1-2,4-6H3/b15-10+,16-11+/t21-,22+,23-,24-,26+/m1/s1
Canonical SMILES:	CC(=O)OC[C@@]1(O)CC/C=C(C)/CC/C=C(/[C@H]([C@H]2[C@H](C[C@@H]1OC(=O)C)C(=C)C(=O)O2)OC(=O)C)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
NPO5325	Lobophytum durum	Species	Alcyoniidae	Eukaryota				PMID[19433363]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	22.6	%	19344127

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 NPC476300 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	126
0.1-0.2	757
0.2-0.3	2578
0.3-0.4	4734
0.4-0.5	10672
0.5-0.6	5974
0.6-0.7	4233
0.7-0.8	1422
0.8-0.85	290
0.85-0.9	83
0.9-0.95	14
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9773	High Similarity	NPC36954
0.9767	High Similarity	NPC51004
0.9655	High Similarity	NPC184463
0.9655	High Similarity	NPC30515
0.9651	High Similarity	NPC307411
0.9545	High Similarity	NPC475912
0.9444	High Similarity	NPC476315
0.9333	High Similarity	NPC14961
0.9333	High Similarity	NPC270013
0.9326	High Similarity	NPC81419
0.9326	High Similarity	NPC212486
0.9326	High Similarity	NPC179746
0.9318	High Similarity	NPC475748
0.9318	High Similarity	NPC474761
0.9318	High Similarity	NPC476004
0.931	High Similarity	NPC202672
0.9222	High Similarity	NPC81386
0.9222	High Similarity	NPC474035
0.9213	High Similarity	NPC208886
0.9213	High Similarity	NPC12172
0.8989	High Similarity	NPC92974
0.8977	High Similarity	NPC231889
0.8947	High Similarity	NPC149371
0.8913	High Similarity	NPC475659
0.8889	High Similarity	NPC473619
0.8876	High Similarity	NPC58219
0.8876	High Similarity	NPC177629
0.8864	High Similarity	NPC474762
0.8864	High Similarity	NPC476015
0.8842	High Similarity	NPC15993
0.8842	High Similarity	NPC47880
0.883	High Similarity	NPC471144
0.883	High Similarity	NPC473326
0.8817	High Similarity	NPC473859
0.8817	High Similarity	NPC279621
0.8804	High Similarity	NPC303942
0.8804	High Similarity	NPC57405
0.8791	High Similarity	NPC473321
0.8778	High Similarity	NPC151770
0.8778	High Similarity	NPC474032
0.8764	High Similarity	NPC186148
0.8764	High Similarity	NPC248602
0.875	High Similarity	NPC320019
0.875	High Similarity	NPC304509
0.875	High Similarity	NPC137033
0.875	High Similarity	NPC149725
0.875	High Similarity	NPC47958
0.875	High Similarity	NPC21469
0.875	High Similarity	NPC324017
0.8737	High Similarity	NPC288876
0.8736	High Similarity	NPC11620
0.8723	High Similarity	NPC40812
0.871	High Similarity	NPC471141
0.871	High Similarity	NPC471142
0.8696	High Similarity	NPC288240
0.8696	High Similarity	NPC295204
0.8696	High Similarity	NPC162205
0.8696	High Similarity	NPC273579
0.8673	High Similarity	NPC223450
0.8667	High Similarity	NPC153805
0.8667	High Similarity	NPC227379
0.8667	High Similarity	NPC473715
0.8667	High Similarity	NPC474471
0.866	High Similarity	NPC475871
0.866	High Similarity	NPC475945
0.866	High Similarity	NPC472755
0.8652	High Similarity	NPC475019
0.8652	High Similarity	NPC474949
0.8646	High Similarity	NPC474742
0.8646	High Similarity	NPC476270
0.8636	High Similarity	NPC3464
0.8636	High Similarity	NPC151176
0.8636	High Similarity	NPC475963
0.8636	High Similarity	NPC474780
0.8632	High Similarity	NPC187268
0.8632	High Similarity	NPC474213
0.8617	High Similarity	NPC470883
0.8617	High Similarity	NPC158416
0.8617	High Similarity	NPC76862
0.8617	High Similarity	NPC31645
0.8617	High Similarity	NPC39859
0.8602	High Similarity	NPC190294
0.8602	High Similarity	NPC473316
0.8602	High Similarity	NPC473330
0.8602	High Similarity	NPC474247
0.8602	High Similarity	NPC71589
0.8587	High Similarity	NPC470379
0.8587	High Similarity	NPC470373
0.8586	High Similarity	NPC477513
0.8571	High Similarity	NPC166919
0.8571	High Similarity	NPC295312
0.8571	High Similarity	NPC474741
0.8571	High Similarity	NPC100487
0.8571	High Similarity	NPC477011
0.8557	High Similarity	NPC472754
0.8557	High Similarity	NPC474747
0.8542	High Similarity	NPC475949
0.8539	High Similarity	NPC329749
0.8526	High Similarity	NPC323421
0.8526	High Similarity	NPC328562
0.8523	High Similarity	NPC272814
0.8523	High Similarity	NPC250315
0.8511	High Similarity	NPC475900
0.8495	Intermediate Similarity	NPC125674
0.8495	Intermediate Similarity	NPC475838
0.8495	Intermediate Similarity	NPC228451
0.8485	Intermediate Similarity	NPC243998
0.8478	Intermediate Similarity	NPC179394
0.8478	Intermediate Similarity	NPC475855
0.8478	Intermediate Similarity	NPC473448
0.8478	Intermediate Similarity	NPC144133
0.8462	Intermediate Similarity	NPC40376
0.8462	Intermediate Similarity	NPC89001
0.8462	Intermediate Similarity	NPC20339
0.8462	Intermediate Similarity	NPC48338
0.8462	Intermediate Similarity	NPC21208
0.8462	Intermediate Similarity	NPC233551
0.8462	Intermediate Similarity	NPC280621
0.8462	Intermediate Similarity	NPC281516
0.8454	Intermediate Similarity	NPC164598
0.8454	Intermediate Similarity	NPC473332
0.8454	Intermediate Similarity	NPC474339
0.8454	Intermediate Similarity	NPC472753
0.8444	Intermediate Similarity	NPC112685
0.8444	Intermediate Similarity	NPC50637
0.8444	Intermediate Similarity	NPC164393
0.8444	Intermediate Similarity	NPC284902
0.8444	Intermediate Similarity	NPC469483
0.8438	Intermediate Similarity	NPC255592
0.8438	Intermediate Similarity	NPC187761
0.8438	Intermediate Similarity	NPC83895
0.8438	Intermediate Similarity	NPC261377
0.8438	Intermediate Similarity	NPC308567
0.8427	Intermediate Similarity	NPC9868
0.8421	Intermediate Similarity	NPC476009
0.8421	Intermediate Similarity	NPC230800
0.8421	Intermediate Similarity	NPC477921
0.8404	Intermediate Similarity	NPC471147
0.8404	Intermediate Similarity	NPC474338
0.8404	Intermediate Similarity	NPC477131
0.84	Intermediate Similarity	NPC26617
0.8387	Intermediate Similarity	NPC70251
0.8387	Intermediate Similarity	NPC475881
0.8387	Intermediate Similarity	NPC133698
0.8384	Intermediate Similarity	NPC203659
0.8384	Intermediate Similarity	NPC472756
0.8384	Intermediate Similarity	NPC472748
0.837	Intermediate Similarity	NPC280612
0.837	Intermediate Similarity	NPC477016
0.837	Intermediate Similarity	NPC473564
0.837	Intermediate Similarity	NPC474951
0.837	Intermediate Similarity	NPC477017
0.8367	Intermediate Similarity	NPC471148
0.8367	Intermediate Similarity	NPC183571
0.8367	Intermediate Similarity	NPC86077
0.8352	Intermediate Similarity	NPC160138
0.8352	Intermediate Similarity	NPC5130
0.8352	Intermediate Similarity	NPC178215
0.8352	Intermediate Similarity	NPC475703
0.8352	Intermediate Similarity	NPC190753
0.8352	Intermediate Similarity	NPC179659
0.8333	Intermediate Similarity	NPC319795
0.8333	Intermediate Similarity	NPC38468
0.8333	Intermediate Similarity	NPC255307
0.8333	Intermediate Similarity	NPC50362
0.8316	Intermediate Similarity	NPC477922
0.8316	Intermediate Similarity	NPC107476
0.8316	Intermediate Similarity	NPC67584
0.8316	Intermediate Similarity	NPC304886
0.8315	Intermediate Similarity	NPC170286
0.83	Intermediate Similarity	NPC472751
0.83	Intermediate Similarity	NPC472749
0.8298	Intermediate Similarity	NPC135776
0.8295	Intermediate Similarity	NPC141810
0.8283	Intermediate Similarity	NPC69171
0.8283	Intermediate Similarity	NPC110989
0.8283	Intermediate Similarity	NPC472747
0.8283	Intermediate Similarity	NPC472750
0.8283	Intermediate Similarity	NPC4620
0.8283	Intermediate Similarity	NPC475873
0.8283	Intermediate Similarity	NPC474165
0.8283	Intermediate Similarity	NPC475321
0.828	Intermediate Similarity	NPC239517
0.828	Intermediate Similarity	NPC474323
0.828	Intermediate Similarity	NPC80875
0.828	Intermediate Similarity	NPC177668
0.828	Intermediate Similarity	NPC474232
0.828	Intermediate Similarity	NPC206614
0.8265	Intermediate Similarity	NPC46998
0.8265	Intermediate Similarity	NPC201718
0.8265	Intermediate Similarity	NPC128733
0.8265	Intermediate Similarity	NPC264477
0.8265	Intermediate Similarity	NPC110443
0.8265	Intermediate Similarity	NPC150923
0.8265	Intermediate Similarity	NPC185141
0.8265	Intermediate Similarity	NPC133907
0.8265	Intermediate Similarity	NPC477511
0.8256	Intermediate Similarity	NPC97516
0.8247	Intermediate Similarity	NPC279561
0.8242	Intermediate Similarity	NPC103523

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476300 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	143
0.1-0.2	1324
0.2-0.3	3450
0.3-0.4	2667
0.4-0.5	1010
0.5-0.6	384
0.6-0.7	157
0.7-0.8	20
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8478	Intermediate Similarity	NPD46	Approved
0.8478	Intermediate Similarity	NPD6698	Approved
0.84	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.8191	Intermediate Similarity	NPD7983	Approved
0.8085	Intermediate Similarity	NPD7838	Discovery
0.781	Intermediate Similarity	NPD6371	Approved
0.7736	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6686	Approved
0.7604	Intermediate Similarity	NPD1695	Approved
0.7576	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7525	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD8516	Approved
0.7281	Intermediate Similarity	NPD8513	Phase 3
0.7281	Intermediate Similarity	NPD8515	Approved
0.7281	Intermediate Similarity	NPD8517	Approved
0.7212	Intermediate Similarity	NPD5344	Discontinued
0.72	Intermediate Similarity	NPD5779	Approved
0.72	Intermediate Similarity	NPD5778	Approved
0.7184	Intermediate Similarity	NPD4225	Approved
0.7182	Intermediate Similarity	NPD6053	Discontinued
0.7158	Intermediate Similarity	NPD7154	Phase 3
0.7053	Intermediate Similarity	NPD6435	Approved
0.7041	Intermediate Similarity	NPD4250	Approved
0.7041	Intermediate Similarity	NPD4251	Approved
0.7	Intermediate Similarity	NPD5785	Approved
0.699	Remote Similarity	NPD7839	Suspended
0.6975	Remote Similarity	NPD8074	Phase 3
0.6961	Remote Similarity	NPD5282	Discontinued
0.6952	Remote Similarity	NPD6648	Approved
0.6939	Remote Similarity	NPD4249	Approved
0.6939	Remote Similarity	NPD5786	Approved
0.6891	Remote Similarity	NPD7507	Approved
0.6864	Remote Similarity	NPD7642	Approved
0.6847	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5368	Approved
0.6842	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4821	Approved
0.6842	Remote Similarity	NPD4820	Approved
0.6842	Remote Similarity	NPD4822	Approved
0.6842	Remote Similarity	NPD4819	Approved
0.6837	Remote Similarity	NPD5363	Approved
0.6837	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD5362	Discontinued
0.6783	Remote Similarity	NPD7115	Discovery
0.6771	Remote Similarity	NPD5369	Approved
0.6757	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.675	Remote Similarity	NPD8451	Approved
0.6746	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6733	Remote Similarity	NPD6101	Approved
0.6724	Remote Similarity	NPD7641	Discontinued
0.6723	Remote Similarity	NPD7830	Approved
0.6723	Remote Similarity	NPD7829	Approved
0.6721	Remote Similarity	NPD7319	Approved
0.6701	Remote Similarity	NPD4269	Approved
0.6701	Remote Similarity	NPD4270	Approved
0.6701	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6698	Remote Similarity	NPD7638	Approved
0.6694	Remote Similarity	NPD8448	Approved
0.6667	Remote Similarity	NPD1694	Approved
0.6667	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD7640	Approved
0.6636	Remote Similarity	NPD7639	Approved
0.6632	Remote Similarity	NPD4268	Approved
0.6632	Remote Similarity	NPD4271	Approved
0.6613	Remote Similarity	NPD7260	Phase 2
0.661	Remote Similarity	NPD6319	Approved
0.6602	Remote Similarity	NPD6411	Approved
0.6579	Remote Similarity	NPD8297	Approved
0.6577	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6555	Remote Similarity	NPD8444	Approved
0.6538	Remote Similarity	NPD6399	Phase 3
0.6532	Remote Similarity	NPD8392	Approved
0.6532	Remote Similarity	NPD8391	Approved
0.6532	Remote Similarity	NPD8390	Approved
0.6529	Remote Similarity	NPD8342	Approved
0.6529	Remote Similarity	NPD8340	Approved
0.6529	Remote Similarity	NPD8299	Approved
0.6529	Remote Similarity	NPD8341	Approved
0.6522	Remote Similarity	NPD4632	Approved
0.6495	Remote Similarity	NPD4252	Approved
0.6491	Remote Similarity	NPD6650	Approved
0.6491	Remote Similarity	NPD6649	Approved
0.6486	Remote Similarity	NPD6008	Approved
0.6475	Remote Similarity	NPD8273	Phase 1
0.6465	Remote Similarity	NPD6110	Phase 1
0.646	Remote Similarity	NPD6372	Approved
0.646	Remote Similarity	NPD6373	Approved
0.6458	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6412	Phase 2
0.6429	Remote Similarity	NPD6845	Suspended
0.6404	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD7492	Approved
0.6379	Remote Similarity	NPD8133	Approved
0.6372	Remote Similarity	NPD6899	Approved
0.6372	Remote Similarity	NPD6881	Approved
0.6364	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD2204	Approved
0.6341	Remote Similarity	NPD6616	Approved
0.6339	Remote Similarity	NPD6675	Approved
0.6339	Remote Similarity	NPD6402	Approved
0.6339	Remote Similarity	NPD5739	Approved
0.6339	Remote Similarity	NPD7128	Approved
0.6333	Remote Similarity	NPD6054	Approved
0.6333	Remote Similarity	NPD7331	Phase 2
0.6316	Remote Similarity	NPD8039	Approved
0.6311	Remote Similarity	NPD8328	Phase 3
0.6303	Remote Similarity	NPD7328	Approved
0.6303	Remote Similarity	NPD7327	Approved
0.63	Remote Similarity	NPD5331	Approved
0.63	Remote Similarity	NPD5332	Approved
0.6293	Remote Similarity	NPD6882	Approved
0.629	Remote Similarity	NPD7078	Approved
0.6286	Remote Similarity	NPD7637	Suspended
0.6283	Remote Similarity	NPD5697	Approved
0.6281	Remote Similarity	NPD8033	Approved
0.6281	Remote Similarity	NPD7503	Approved
0.6275	Remote Similarity	NPD6422	Discontinued
0.6264	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD4790	Discontinued
0.6261	Remote Similarity	NPD6421	Discontinued
0.6261	Remote Similarity	NPD7102	Approved
0.6261	Remote Similarity	NPD6883	Approved
0.6261	Remote Similarity	NPD7290	Approved
0.625	Remote Similarity	NPD7516	Approved
0.624	Remote Similarity	NPD7736	Approved
0.6238	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.623	Remote Similarity	NPD8080	Discontinued
0.623	Remote Similarity	NPD6370	Approved
0.6228	Remote Similarity	NPD7320	Approved
0.6222	Remote Similarity	NPD7341	Phase 2
0.6218	Remote Similarity	NPD7500	Approved
0.6218	Remote Similarity	NPD6009	Approved
0.6218	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD7524	Approved
0.6207	Remote Similarity	NPD6869	Approved
0.6207	Remote Similarity	NPD6847	Approved
0.6207	Remote Similarity	NPD6617	Approved
0.6207	Remote Similarity	NPD8130	Phase 1
0.62	Remote Similarity	NPD5209	Approved
0.6198	Remote Similarity	NPD8377	Approved
0.6198	Remote Similarity	NPD6059	Approved
0.6198	Remote Similarity	NPD8294	Approved
0.6179	Remote Similarity	NPD7604	Phase 2
0.6174	Remote Similarity	NPD6013	Approved
0.6174	Remote Similarity	NPD6012	Approved
0.6174	Remote Similarity	NPD6014	Approved
0.6174	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.616	Remote Similarity	NPD8293	Discontinued
0.6148	Remote Similarity	NPD5983	Phase 2
0.6148	Remote Similarity	NPD8296	Approved
0.6148	Remote Similarity	NPD8269	Approved
0.6148	Remote Similarity	NPD6015	Approved
0.6148	Remote Similarity	NPD8335	Approved
0.6148	Remote Similarity	NPD8380	Approved
0.6148	Remote Similarity	NPD6016	Approved
0.6148	Remote Similarity	NPD8267	Approved
0.6148	Remote Similarity	NPD8266	Approved
0.6148	Remote Similarity	NPD8379	Approved
0.6148	Remote Similarity	NPD8378	Approved
0.6148	Remote Similarity	NPD8268	Approved
0.6148	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6148	Remote Similarity	NPD6921	Approved
0.6147	Remote Similarity	NPD7902	Approved
0.6147	Remote Similarity	NPD6084	Phase 2
0.6147	Remote Similarity	NPD6083	Phase 2
0.614	Remote Similarity	NPD5701	Approved
0.6111	Remote Similarity	NPD3197	Phase 1
0.6111	Remote Similarity	NPD7909	Approved
0.6111	Remote Similarity	NPD5695	Phase 3
0.6098	Remote Similarity	NPD5988	Approved
0.6095	Remote Similarity	NPD5370	Suspended
0.6091	Remote Similarity	NPD5696	Approved
0.6087	Remote Similarity	NPD6011	Approved
0.608	Remote Similarity	NPD6336	Discontinued
0.6078	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD7632	Discontinued
0.6068	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.602	Remote Similarity	NPD4756	Discovery
0.6019	Remote Similarity	NPD7748	Approved
0.5983	Remote Similarity	NPD4634	Approved
0.5981	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.598	Remote Similarity	NPD6695	Phase 3
0.5962	Remote Similarity	NPD7334	Approved
0.5962	Remote Similarity	NPD6684	Approved
0.5962	Remote Similarity	NPD7521	Approved
0.5962	Remote Similarity	NPD7146	Approved
0.5962	Remote Similarity	NPD6409	Approved
0.5962	Remote Similarity	NPD5330	Approved
0.5954	Remote Similarity	NPD8415	Approved
0.595	Remote Similarity	NPD7505	Discontinued
0.5932	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5929	Remote Similarity	NPD5211	Phase 2
0.5909	Remote Similarity	NPD4792	Clinical (unspecified phase)
0.5893	Remote Similarity	NPD5285	Approved
0.5893	Remote Similarity	NPD4696	Approved
0.5893	Remote Similarity	NPD5286	Approved

Structure

NPC476300 OpenBabel07101719522D 35 36 0 0 1 0 0 0 0 0999 V2000 6.0557 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 2.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 5.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 4.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 3.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 4.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 5.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 4.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 1.3973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6738 3.0403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4183 -0.3687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8702 0.4352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6828 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 3.3958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6459 6.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 5.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 -2.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 0.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 4.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 4.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 3.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -1.7952 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 26 1 0 0 0 0 13 22 1 0 0 0 0 14 26 1 0 0 0 0 14 32 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 18 32 1 0 0 0 0 19 28 2 0 0 0 0 19 33 1 0 0 0 0 20 29 2 0 0 0 0 20 34 1 0 0 0 0 21 13 1 1 0 0 0 21 24 1 0 0 0 0 22 26 1 6 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 1 0 0 0 24 35 1 6 0 0 0 25 30 2 0 0 0 0 25 35 1 0 0 0 0 26 31 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	45271269
ChEMBL	CHEMBL562863
ZINC

Physicochemical Properties

Molecular Weight:	492.24
ALogP:	1.8995
MLogP:	3.33
XLogP:	2.733
# Rotatable Bonds:	13
Polar Surface Area:	125.43
# H-Bond Aceptor:	9
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	35

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