NPASS Natural Product

Natural Product: NPC300611

Natural Product ID:	NPC300611
Common Name:	Altissimacoumarin C
IUPAC Name:	7-[(2R,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enoxy]-6,8-dimethoxychromen-2-one
Synonyms:	Altissimacoumarin C
Molecular Formula:	C21H28O7
Standard InCHIKey:	NIDLLNZZMATZKI-IIBYNOLFSA-N
Standard InCHI:	InChI=1S/C21H28O7/c1-13(2)7-6-10-21(3,24)16(22)12-27-19-15(25-4)11-14-8-9-17(23)28-18(14)20(19)26-5/h7-9,11,16,22,24H,6,10,12H2,1-5H3/t16-,21-/m1/s1
Canonical SMILES:	COc1cc2ccc(=O)oc2c(c1OC[C@H]([C@@](CCC=C(C)C)(O)C)O)OC
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
NPO15443	Ailanthus altissima	Species	Simaroubaceae	Eukaryota				PMID[22799262]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	Activity	>	50	%	18271551

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 NPC300611 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	218
0.1-0.2	1054
0.2-0.3	2701
0.3-0.4	6383
0.4-0.5	6823
0.5-0.6	2743
0.6-0.7	4291
0.7-0.8	5781
0.8-0.85	626
0.85-0.9	209
0.9-0.95	56
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9706	High Similarity	NPC138212
0.9701	High Similarity	NPC164148
0.9701	High Similarity	NPC43500
0.9638	High Similarity	NPC205361
0.9474	High Similarity	NPC241341
0.9474	High Similarity	NPC233018
0.9474	High Similarity	NPC36437
0.9429	High Similarity	NPC15577
0.9424	High Similarity	NPC476450
0.9416	High Similarity	NPC472520
0.9416	High Similarity	NPC279851
0.9412	High Similarity	NPC13067
0.9398	High Similarity	NPC137669
0.9362	High Similarity	NPC96294
0.9338	High Similarity	NPC95162
0.9338	High Similarity	NPC76336
0.9338	High Similarity	NPC139548
0.9338	High Similarity	NPC20511
0.9338	High Similarity	NPC52086
0.9338	High Similarity	NPC148835
0.9265	High Similarity	NPC82271
0.9265	High Similarity	NPC126682
0.9259	High Similarity	NPC309953
0.9254	High Similarity	NPC319969
0.9248	High Similarity	NPC240722
0.9248	High Similarity	NPC244799
0.9248	High Similarity	NPC19242
0.9231	High Similarity	NPC21184
0.9231	High Similarity	NPC294522
0.9231	High Similarity	NPC114740
0.9231	High Similarity	NPC205727
0.9231	High Similarity	NPC120426
0.9214	High Similarity	NPC471763
0.9179	High Similarity	NPC29734
0.9173	High Similarity	NPC27239
0.9173	High Similarity	NPC123127
0.9167	High Similarity	NPC213197
0.9161	High Similarity	NPC30688
0.9161	High Similarity	NPC176903
0.9155	High Similarity	NPC476347
0.9118	High Similarity	NPC92830
0.9104	High Similarity	NPC113098
0.9091	High Similarity	NPC187398
0.9091	High Similarity	NPC476348
0.9058	High Similarity	NPC155963
0.9051	High Similarity	NPC472525
0.9051	High Similarity	NPC472521
0.9044	High Similarity	NPC26673
0.9037	High Similarity	NPC272650
0.9037	High Similarity	NPC267336
0.9028	High Similarity	NPC313334
0.9028	High Similarity	NPC212670
0.9028	High Similarity	NPC206264
0.9021	High Similarity	NPC52740
0.9007	High Similarity	NPC34245
0.9007	High Similarity	NPC7439
0.9007	High Similarity	NPC91492
0.9007	High Similarity	NPC256555
0.9007	High Similarity	NPC236419
0.9007	High Similarity	NPC110067
0.8993	High Similarity	NPC270256
0.8993	High Similarity	NPC151946
0.8986	High Similarity	NPC38099
0.8986	High Similarity	NPC167517
0.8986	High Similarity	NPC26954
0.8986	High Similarity	NPC286843
0.8978	High Similarity	NPC213173
0.8978	High Similarity	NPC224475
0.8978	High Similarity	NPC180716
0.8978	High Similarity	NPC62366
0.8973	High Similarity	NPC163598
0.8973	High Similarity	NPC264875
0.8973	High Similarity	NPC120774
0.8971	High Similarity	NPC5423
0.8971	High Similarity	NPC137949
0.8958	High Similarity	NPC93924
0.8955	High Similarity	NPC474616
0.8936	High Similarity	NPC469564
0.8929	High Similarity	NPC312881
0.8921	High Similarity	NPC153818
0.8921	High Similarity	NPC20796
0.8921	High Similarity	NPC232246
0.8913	High Similarity	NPC234865
0.8905	High Similarity	NPC277021
0.8905	High Similarity	NPC469449
0.8905	High Similarity	NPC472522
0.8897	High Similarity	NPC73738
0.8889	High Similarity	NPC231149
0.8889	High Similarity	NPC41844
0.8889	High Similarity	NPC178129
0.8881	High Similarity	NPC258567
0.8881	High Similarity	NPC121740
0.8881	High Similarity	NPC224774
0.8873	High Similarity	NPC230157
0.8872	High Similarity	NPC27352
0.8865	High Similarity	NPC195357
0.8865	High Similarity	NPC152771
0.8865	High Similarity	NPC287286
0.8859	High Similarity	NPC284810
0.8857	High Similarity	NPC279573
0.8849	High Similarity	NPC78746
0.8849	High Similarity	NPC188380
0.8849	High Similarity	NPC224543
0.8849	High Similarity	NPC471719
0.8844	High Similarity	NPC215060
0.8844	High Similarity	NPC470264
0.8844	High Similarity	NPC476352
0.8841	High Similarity	NPC326600
0.8841	High Similarity	NPC474600
0.8841	High Similarity	NPC204353
0.8841	High Similarity	NPC50896
0.8841	High Similarity	NPC147030
0.8841	High Similarity	NPC111635
0.8832	High Similarity	NPC245120
0.8828	High Similarity	NPC139839
0.8824	High Similarity	NPC476399
0.8815	High Similarity	NPC469453
0.8806	High Similarity	NPC127604
0.8786	High Similarity	NPC184861
0.8786	High Similarity	NPC225106
0.8786	High Similarity	NPC281014
0.8786	High Similarity	NPC294456
0.8786	High Similarity	NPC476171
0.8786	High Similarity	NPC212124
0.8777	High Similarity	NPC240915
0.8777	High Similarity	NPC472337
0.8777	High Similarity	NPC33986
0.8768	High Similarity	NPC31849
0.8768	High Similarity	NPC474810
0.875	High Similarity	NPC48315
0.8741	High Similarity	NPC474670
0.8741	High Similarity	NPC194841
0.8723	High Similarity	NPC211110
0.8714	High Similarity	NPC472334
0.8714	High Similarity	NPC472336
0.8705	High Similarity	NPC98179
0.8705	High Similarity	NPC7163
0.8705	High Similarity	NPC253574
0.8705	High Similarity	NPC309744
0.8699	High Similarity	NPC478237
0.8699	High Similarity	NPC48366
0.8696	High Similarity	NPC123954
0.8681	High Similarity	NPC185127
0.8676	High Similarity	NPC109275
0.8676	High Similarity	NPC474651
0.8676	High Similarity	NPC210674
0.8676	High Similarity	NPC474623
0.8662	High Similarity	NPC210478
0.8662	High Similarity	NPC267291
0.8658	High Similarity	NPC150442
0.8652	High Similarity	NPC474886
0.8652	High Similarity	NPC471069
0.8652	High Similarity	NPC126206
0.8652	High Similarity	NPC471068
0.8652	High Similarity	NPC38874
0.8647	High Similarity	NPC194626
0.8647	High Similarity	NPC288238
0.8643	High Similarity	NPC224941
0.8643	High Similarity	NPC311430
0.8643	High Similarity	NPC73071
0.8633	High Similarity	NPC263064
0.8633	High Similarity	NPC318400
0.8633	High Similarity	NPC133956
0.8633	High Similarity	NPC296624
0.8633	High Similarity	NPC207002
0.8633	High Similarity	NPC167111
0.8633	High Similarity	NPC471910
0.8623	High Similarity	NPC147317
0.8623	High Similarity	NPC142530
0.8621	High Similarity	NPC85624
0.8621	High Similarity	NPC469701
0.8613	High Similarity	NPC218856
0.8613	High Similarity	NPC222004
0.8613	High Similarity	NPC285339
0.8613	High Similarity	NPC202582
0.8613	High Similarity	NPC226788
0.8613	High Similarity	NPC190629
0.8613	High Similarity	NPC210623
0.8613	High Similarity	NPC470258
0.8613	High Similarity	NPC273295
0.8613	High Similarity	NPC3439
0.8611	High Similarity	NPC6568
0.8603	High Similarity	NPC474119
0.8603	High Similarity	NPC474821
0.8601	High Similarity	NPC476442
0.8601	High Similarity	NPC83375
0.8601	High Similarity	NPC224876
0.8601	High Similarity	NPC215512
0.86	High Similarity	NPC8712
0.8592	High Similarity	NPC471070
0.8592	High Similarity	NPC471071
0.8592	High Similarity	NPC471072
0.8591	High Similarity	NPC176186
0.8591	High Similarity	NPC53587
0.8591	High Similarity	NPC169404
0.8582	High Similarity	NPC471664
0.8582	High Similarity	NPC37468
0.8582	High Similarity	NPC104167
0.8582	High Similarity	NPC103409
0.8582	High Similarity	NPC471665

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC300611 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	814
0.2-0.3	1860
0.3-0.4	2679
0.4-0.5	1809
0.5-0.6	1010
0.6-0.7	584
0.7-0.8	163
0.8-0.85	10
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9028	High Similarity	NPD1653	Approved
0.8345	Intermediate Similarity	NPD1652	Phase 2
0.8214	Intermediate Similarity	NPD3027	Phase 3
0.8169	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8169	Intermediate Similarity	NPD1613	Approved
0.8162	Intermediate Similarity	NPD422	Phase 1
0.8112	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD5124	Phase 1
0.8075	Intermediate Similarity	NPD5844	Phase 1
0.8065	Intermediate Similarity	NPD3817	Phase 2
0.8	Intermediate Similarity	NPD2801	Approved
0.7898	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD7549	Discontinued
0.7834	Intermediate Similarity	NPD5402	Approved
0.7826	Intermediate Similarity	NPD3496	Discontinued
0.7821	Intermediate Similarity	NPD1934	Approved
0.7817	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD447	Suspended
0.7692	Intermediate Similarity	NPD3018	Phase 2
0.7683	Intermediate Similarity	NPD3818	Discontinued
0.7673	Intermediate Similarity	NPD3882	Suspended
0.7658	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD6799	Approved
0.7643	Intermediate Similarity	NPD1091	Approved
0.7636	Intermediate Similarity	NPD7054	Approved
0.7632	Intermediate Similarity	NPD6190	Approved
0.7619	Intermediate Similarity	NPD230	Phase 1
0.76	Intermediate Similarity	NPD7266	Discontinued
0.7593	Intermediate Similarity	NPD7199	Phase 2
0.759	Intermediate Similarity	NPD7472	Approved
0.7561	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6166	Phase 2
0.7548	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD2982	Phase 2
0.7535	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD2983	Phase 2
0.7532	Intermediate Similarity	NPD1511	Approved
0.7531	Intermediate Similarity	NPD5494	Approved
0.7517	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5403	Approved
0.7485	Intermediate Similarity	NPD7074	Phase 3
0.7484	Intermediate Similarity	NPD37	Approved
0.7484	Intermediate Similarity	NPD5401	Approved
0.7484	Intermediate Similarity	NPD6801	Discontinued
0.7483	Intermediate Similarity	NPD6233	Phase 2
0.7482	Intermediate Similarity	NPD1548	Phase 1
0.7469	Intermediate Similarity	NPD919	Approved
0.7465	Intermediate Similarity	NPD2981	Phase 2
0.7456	Intermediate Similarity	NPD7808	Phase 3
0.7453	Intermediate Similarity	NPD4966	Approved
0.7453	Intermediate Similarity	NPD4967	Phase 2
0.7453	Intermediate Similarity	NPD4965	Approved
0.7452	Intermediate Similarity	NPD3686	Approved
0.7452	Intermediate Similarity	NPD3687	Approved
0.7451	Intermediate Similarity	NPD4628	Phase 3
0.7451	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD290	Approved
0.7444	Intermediate Similarity	NPD1358	Approved
0.744	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD6797	Phase 2
0.7438	Intermediate Similarity	NPD1465	Phase 2
0.7436	Intermediate Similarity	NPD1512	Approved
0.7434	Intermediate Similarity	NPD2424	Discontinued
0.7432	Intermediate Similarity	NPD4060	Phase 1
0.741	Intermediate Similarity	NPD5536	Phase 2
0.7407	Intermediate Similarity	NPD7075	Discontinued
0.7407	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD4908	Phase 1
0.7396	Intermediate Similarity	NPD7251	Discontinued
0.7394	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD8127	Discontinued
0.7376	Intermediate Similarity	NPD1778	Approved
0.7368	Intermediate Similarity	NPD5762	Approved
0.7368	Intermediate Similarity	NPD5763	Approved
0.7362	Intermediate Similarity	NPD6234	Discontinued
0.7361	Intermediate Similarity	NPD3225	Approved
0.7358	Intermediate Similarity	NPD6599	Discontinued
0.7358	Intermediate Similarity	NPD4380	Phase 2
0.7338	Intermediate Similarity	NPD3750	Approved
0.7329	Intermediate Similarity	NPD7819	Suspended
0.7329	Intermediate Similarity	NPD2861	Phase 2
0.732	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD4357	Discontinued
0.7303	Intermediate Similarity	NPD2796	Approved
0.7303	Intermediate Similarity	NPD2935	Discontinued
0.7303	Intermediate Similarity	NPD1551	Phase 2
0.7297	Intermediate Similarity	NPD6798	Discontinued
0.7297	Intermediate Similarity	NPD1296	Phase 2
0.7297	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD9697	Approved
0.7292	Intermediate Similarity	NPD4749	Approved
0.7284	Intermediate Similarity	NPD5353	Approved
0.7278	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6674	Discontinued
0.7273	Intermediate Similarity	NPD1610	Phase 2
0.7273	Intermediate Similarity	NPD1247	Approved
0.7273	Intermediate Similarity	NPD3705	Approved
0.7267	Intermediate Similarity	NPD6355	Discontinued
0.7267	Intermediate Similarity	NPD4340	Discontinued
0.7266	Intermediate Similarity	NPD6671	Approved
0.7259	Intermediate Similarity	NPD2684	Approved
0.7239	Intermediate Similarity	NPD3134	Approved
0.7237	Intermediate Similarity	NPD3748	Approved
0.7237	Intermediate Similarity	NPD7033	Discontinued
0.723	Intermediate Similarity	NPD7095	Approved
0.7229	Intermediate Similarity	NPD6232	Discontinued
0.7226	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD228	Approved
0.7226	Intermediate Similarity	NPD4110	Phase 3
0.7226	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD6653	Approved
0.7197	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD6559	Discontinued
0.7192	Intermediate Similarity	NPD2797	Approved
0.7183	Intermediate Similarity	NPD5691	Approved
0.7183	Intermediate Similarity	NPD1357	Approved
0.7174	Intermediate Similarity	NPD7843	Approved
0.7161	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7228	Approved
0.716	Intermediate Similarity	NPD3751	Discontinued
0.7152	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1933	Approved
0.7152	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4675	Approved
0.7143	Intermediate Similarity	NPD7157	Approved
0.7143	Intermediate Similarity	NPD6842	Approved
0.7143	Intermediate Similarity	NPD6841	Approved
0.7143	Intermediate Similarity	NPD4678	Approved
0.7143	Intermediate Similarity	NPD3540	Phase 1
0.7143	Intermediate Similarity	NPD6843	Phase 3
0.7133	Intermediate Similarity	NPD4626	Approved
0.7126	Intermediate Similarity	NPD3787	Discontinued
0.7123	Intermediate Similarity	NPD8651	Approved
0.7122	Intermediate Similarity	NPD5283	Phase 1
0.7114	Intermediate Similarity	NPD4625	Phase 3
0.7108	Intermediate Similarity	NPD5677	Discontinued
0.7103	Intermediate Similarity	NPD9717	Approved
0.7101	Intermediate Similarity	NPD7473	Discontinued
0.7099	Intermediate Similarity	NPD7411	Suspended
0.7097	Intermediate Similarity	NPD1549	Phase 2
0.7093	Intermediate Similarity	NPD7685	Pre-registration
0.7086	Intermediate Similarity	NPD4140	Approved
0.7078	Intermediate Similarity	NPD6032	Approved
0.7078	Intermediate Similarity	NPD3539	Phase 1
0.707	Intermediate Similarity	NPD2677	Approved
0.707	Intermediate Similarity	NPD2219	Phase 1
0.7068	Intermediate Similarity	NPD291	Approved
0.7067	Intermediate Similarity	NPD3268	Approved
0.7067	Intermediate Similarity	NPD7985	Registered
0.7063	Intermediate Similarity	NPD920	Approved
0.7059	Intermediate Similarity	NPD7097	Phase 1
0.7051	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD5535	Approved
0.7047	Intermediate Similarity	NPD6832	Phase 2
0.7034	Intermediate Similarity	NPD1611	Approved
0.7032	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD1375	Discontinued
0.7032	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7768	Phase 2
0.7029	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD4062	Phase 3
0.7018	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4308	Phase 3
0.7013	Intermediate Similarity	NPD1510	Phase 2
0.7006	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7039	Approved
0.6994	Remote Similarity	NPD5089	Approved
0.6994	Remote Similarity	NPD7240	Approved
0.6994	Remote Similarity	NPD5090	Approved
0.6994	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7038	Approved
0.6982	Remote Similarity	NPD5242	Approved
0.6981	Remote Similarity	NPD5297	Approved
0.6981	Remote Similarity	NPD1774	Approved
0.698	Remote Similarity	NPD9494	Approved
0.697	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.697	Remote Similarity	NPD2415	Discontinued
0.6962	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1203	Approved
0.6954	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD411	Approved
0.6954	Remote Similarity	NPD1048	Approved
0.6948	Remote Similarity	NPD4538	Approved
0.6948	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD4536	Approved
0.6944	Remote Similarity	NPD5585	Approved
0.6943	Remote Similarity	NPD4236	Phase 3
0.6943	Remote Similarity	NPD1243	Approved
0.6943	Remote Similarity	NPD4237	Approved
0.6937	Remote Similarity	NPD2532	Approved
0.6937	Remote Similarity	NPD2534	Approved

Structure

NPC300611 OpenBabel07101719522D 28 29 0 0 1 0 0 0 0 0999 V2000 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.3660 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 -5.1962 -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 1.7321 -2.0000 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 -4.3301 -1.5000 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 -2.5981 -0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -0.8660 -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 -4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -1.7321 -0.0000 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 1 13 1 0 0 0 0 2 13 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 6 0 0 0 17 23 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 21 3 1 6 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	60201873
ChEMBL	CHEMBL2071525
ZINC

Physicochemical Properties

Molecular Weight:	392.18
ALogP:	1.2749
MLogP:	3
XLogP:	2.375
# Rotatable Bonds:	16
Polar Surface Area:	94.45
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	28

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