NPASS Natural Product

Natural Product: NPC475106

Natural Product ID:	NPC475106
Common Name:	n.a.
IUPAC Name:
Synonyms:	1-O-Methylneobractatin
Molecular Formula:	C29H34O6
Standard InCHIKey:	WEWGATKIRLFKAG-XJRXKIPKSA-N
Standard InCHI:	InChI=1S/C29H34O6/c1-9-26(4,5)22-19(30)13-20(33-8)21-23(31)17-12-16-18-14-29(17,34-24(21)22)25(32)28(16,11-10-15(2)3)35-27(18,6)7/h9-10,12-13,16,18,30H,1,11,14H2,2-8H3/t16-,18+,28+,29+/m1/s1
Canonical SMILES:	C=CC(c1c(O)cc(c2c1O[C@@]13C[C@H]4[C@@H](C=C1C2=O)[C@](C3=O)(CC=C(C)C)OC4(C)C)OC)(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
NPO21229	Garcinia bracteata	Species	Clusiaceae	Eukaryota				PMID[10785410]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	0.2	ug/ml	10.6019/CHEMBL1201861

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 NPC475106 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	327
0.1-0.2	1227
0.2-0.3	2026
0.3-0.4	4505
0.4-0.5	7454
0.5-0.6	4266
0.6-0.7	4174
0.7-0.8	4583
0.8-0.85	1777
0.85-0.9	522
0.9-0.95	28
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9427	High Similarity	NPC476929
0.9375	High Similarity	NPC193222
0.9371	High Similarity	NPC314653
0.9371	High Similarity	NPC316262
0.9313	High Similarity	NPC476056
0.9202	High Similarity	NPC118128
0.9193	High Similarity	NPC62444
0.9161	High Similarity	NPC305965
0.9146	High Similarity	NPC475080
0.9141	High Similarity	NPC315306
0.9141	High Similarity	NPC313717
0.9125	High Similarity	NPC94796
0.9119	High Similarity	NPC313368
0.908	High Similarity	NPC286074
0.908	High Similarity	NPC54903
0.9074	High Similarity	NPC476255
0.9068	High Similarity	NPC469395
0.9068	High Similarity	NPC476931
0.9062	High Similarity	NPC61382
0.9062	High Similarity	NPC103816
0.9051	High Similarity	NPC470354
0.9051	High Similarity	NPC470352
0.902	High Similarity	NPC470673
0.902	High Similarity	NPC470674
0.902	High Similarity	NPC117716
0.9	High Similarity	NPC43490
0.9	High Similarity	NPC475107
0.9	High Similarity	NPC472618
0.8981	High Similarity	NPC142527
0.8981	High Similarity	NPC470353
0.897	High Similarity	NPC477529
0.8968	High Similarity	NPC296869
0.8961	High Similarity	NPC473135
0.8961	High Similarity	NPC473132
0.8961	High Similarity	NPC470676
0.8961	High Similarity	NPC477955
0.8957	High Similarity	NPC85047
0.8957	High Similarity	NPC17274
0.8957	High Similarity	NPC120857
0.8938	High Similarity	NPC125969
0.8931	High Similarity	NPC192587
0.8917	High Similarity	NPC473131
0.8917	High Similarity	NPC470675
0.8916	High Similarity	NPC469393
0.891	High Similarity	NPC471114
0.8889	High Similarity	NPC473022
0.8882	High Similarity	NPC172687
0.8882	High Similarity	NPC286422
0.8875	High Similarity	NPC196448
0.8875	High Similarity	NPC281137
0.8875	High Similarity	NPC201127
0.8875	High Similarity	NPC282390
0.8875	High Similarity	NPC161650
0.8875	High Similarity	NPC272196
0.8868	High Similarity	NPC471116
0.8868	High Similarity	NPC275575
0.8861	High Similarity	NPC45934
0.8855	High Similarity	NPC169018
0.8854	High Similarity	NPC471115
0.8854	High Similarity	NPC29777
0.8854	High Similarity	NPC321896
0.8854	High Similarity	NPC476185
0.8854	High Similarity	NPC188403
0.8848	High Similarity	NPC20734
0.8846	High Similarity	NPC244407
0.8846	High Similarity	NPC145467
0.8846	High Similarity	NPC39195
0.8841	High Similarity	NPC475109
0.8839	High Similarity	NPC178343
0.8839	High Similarity	NPC5820
0.8839	High Similarity	NPC124729
0.8839	High Similarity	NPC329678
0.8839	High Similarity	NPC306488
0.8834	High Similarity	NPC131578
0.8834	High Similarity	NPC100849
0.8831	High Similarity	NPC166138
0.8831	High Similarity	NPC473813
0.8831	High Similarity	NPC18585
0.8831	High Similarity	NPC473812
0.8831	High Similarity	NPC106985
0.882	High Similarity	NPC472617
0.882	High Similarity	NPC311574
0.882	High Similarity	NPC264932
0.8805	High Similarity	NPC311579
0.8805	High Similarity	NPC209760
0.8805	High Similarity	NPC236756
0.8805	High Similarity	NPC100134
0.8802	High Similarity	NPC73899
0.8802	High Similarity	NPC17105
0.8802	High Similarity	NPC476152
0.8802	High Similarity	NPC147363
0.8802	High Similarity	NPC474276
0.8797	High Similarity	NPC476162
0.8797	High Similarity	NPC81474
0.8795	High Similarity	NPC193698
0.879	High Similarity	NPC470461
0.879	High Similarity	NPC473016
0.879	High Similarity	NPC269420
0.8788	High Similarity	NPC223413
0.8782	High Similarity	NPC14001
0.8782	High Similarity	NPC300988
0.8782	High Similarity	NPC308200
0.8782	High Similarity	NPC166757
0.8782	High Similarity	NPC10990
0.8774	High Similarity	NPC216538
0.8774	High Similarity	NPC326500
0.8774	High Similarity	NPC328623
0.8774	High Similarity	NPC271288
0.8774	High Similarity	NPC472446
0.8774	High Similarity	NPC273538
0.8774	High Similarity	NPC472447
0.8766	High Similarity	NPC297600
0.8766	High Similarity	NPC144499
0.8758	High Similarity	NPC477272
0.8758	High Similarity	NPC65504
0.8758	High Similarity	NPC210048
0.8758	High Similarity	NPC476930
0.875	High Similarity	NPC476169
0.8743	High Similarity	NPC476159
0.8742	High Similarity	NPC210597
0.8742	High Similarity	NPC473996
0.8742	High Similarity	NPC288534
0.8742	High Similarity	NPC477957
0.8735	High Similarity	NPC476146
0.8735	High Similarity	NPC40089
0.8735	High Similarity	NPC63514
0.8735	High Similarity	NPC158329
0.8734	High Similarity	NPC61258
0.8734	High Similarity	NPC472633
0.8727	High Similarity	NPC125465
0.8726	High Similarity	NPC132592
0.8726	High Similarity	NPC168085
0.8726	High Similarity	NPC160821
0.8726	High Similarity	NPC470460
0.872	High Similarity	NPC12461
0.872	High Similarity	NPC473009
0.872	High Similarity	NPC159508
0.8718	High Similarity	NPC299011
0.8718	High Similarity	NPC220418
0.8718	High Similarity	NPC127059
0.8718	High Similarity	NPC285630
0.8718	High Similarity	NPC196114
0.871	High Similarity	NPC158874
0.871	High Similarity	NPC38219
0.871	High Similarity	NPC190637
0.871	High Similarity	NPC219915
0.871	High Similarity	NPC212932
0.871	High Similarity	NPC24821
0.871	High Similarity	NPC9117
0.871	High Similarity	NPC11700
0.871	High Similarity	NPC293053
0.8706	High Similarity	NPC473607
0.8704	High Similarity	NPC474373
0.8704	High Similarity	NPC197856
0.8701	High Similarity	NPC40118
0.8701	High Similarity	NPC232021
0.8701	High Similarity	NPC126534
0.8698	High Similarity	NPC98943
0.8696	High Similarity	NPC20530
0.8696	High Similarity	NPC4547
0.8696	High Similarity	NPC215917
0.8696	High Similarity	NPC10754
0.869	High Similarity	NPC476139
0.869	High Similarity	NPC476229
0.8688	High Similarity	NPC293286
0.8688	High Similarity	NPC169990
0.8688	High Similarity	NPC472799
0.8688	High Similarity	NPC213608
0.8688	High Similarity	NPC178964
0.8688	High Similarity	NPC95842
0.8688	High Similarity	NPC1477
0.8688	High Similarity	NPC193200
0.8688	High Similarity	NPC329844
0.8688	High Similarity	NPC210942
0.8688	High Similarity	NPC280530
0.8683	High Similarity	NPC476196
0.8679	High Similarity	NPC472636
0.8679	High Similarity	NPC471229
0.8679	High Similarity	NPC178484
0.8679	High Similarity	NPC478148
0.8679	High Similarity	NPC472580
0.8675	High Similarity	NPC292233
0.8675	High Similarity	NPC150131
0.8671	High Similarity	NPC223988
0.8671	High Similarity	NPC266499
0.8671	High Similarity	NPC317492
0.8671	High Similarity	NPC65775
0.8671	High Similarity	NPC10027
0.8667	High Similarity	NPC189689
0.8667	High Similarity	NPC473010
0.8667	High Similarity	NPC136641
0.8662	High Similarity	NPC296998
0.8662	High Similarity	NPC259632
0.8662	High Similarity	NPC473077
0.8662	High Similarity	NPC104406
0.8662	High Similarity	NPC79469
0.8662	High Similarity	NPC237635
0.8662	High Similarity	NPC23728
0.8662	High Similarity	NPC24673
0.8662	High Similarity	NPC201731

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475106 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	323
0.1-0.2	919
0.2-0.3	1454
0.3-0.4	2526
0.4-0.5	2093
0.5-0.6	1193
0.6-0.7	450
0.7-0.8	162
0.8-0.85	38
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8774	High Similarity	NPD4378	Clinical (unspecified phase)
0.8528	High Similarity	NPD7075	Discontinued
0.8519	High Similarity	NPD8443	Clinical (unspecified phase)
0.8457	Intermediate Similarity	NPD7819	Suspended
0.8457	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD2800	Approved
0.8418	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD4380	Phase 2
0.8272	Intermediate Similarity	NPD6599	Discontinued
0.8269	Intermediate Similarity	NPD1549	Phase 2
0.8263	Intermediate Similarity	NPD6959	Discontinued
0.8258	Intermediate Similarity	NPD6099	Approved
0.8258	Intermediate Similarity	NPD6100	Approved
0.8242	Intermediate Similarity	NPD3882	Suspended
0.8221	Intermediate Similarity	NPD7411	Suspended
0.8205	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD5494	Approved
0.8193	Intermediate Similarity	NPD3749	Approved
0.8187	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD1510	Phase 2
0.8075	Intermediate Similarity	NPD2534	Approved
0.8075	Intermediate Similarity	NPD2533	Approved
0.8075	Intermediate Similarity	NPD2532	Approved
0.807	Intermediate Similarity	NPD7473	Discontinued
0.8065	Intermediate Similarity	NPD6651	Approved
0.8065	Intermediate Similarity	NPD1607	Approved
0.8061	Intermediate Similarity	NPD6801	Discontinued
0.8061	Intermediate Similarity	NPD1934	Approved
0.8052	Intermediate Similarity	NPD1240	Approved
0.805	Intermediate Similarity	NPD3750	Approved
0.8025	Intermediate Similarity	NPD2796	Approved
0.8025	Intermediate Similarity	NPD1512	Approved
0.8024	Intermediate Similarity	NPD7768	Phase 2
0.8012	Intermediate Similarity	NPD6166	Phase 2
0.8012	Intermediate Similarity	NPD6799	Approved
0.8012	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7921	Intermediate Similarity	NPD8434	Phase 2
0.7904	Intermediate Similarity	NPD2801	Approved
0.7901	Intermediate Similarity	NPD1511	Approved
0.7895	Intermediate Similarity	NPD6232	Discontinued
0.7857	Intermediate Similarity	NPD3817	Phase 2
0.7845	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD7251	Discontinued
0.7841	Intermediate Similarity	NPD6559	Discontinued
0.7797	Intermediate Similarity	NPD7808	Phase 3
0.7784	Intermediate Similarity	NPD6797	Phase 2
0.7771	Intermediate Similarity	NPD3226	Approved
0.7771	Intermediate Similarity	NPD5844	Phase 1
0.775	Intermediate Similarity	NPD2344	Approved
0.7736	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD3748	Approved
0.7727	Intermediate Similarity	NPD7074	Phase 3
0.7714	Intermediate Similarity	NPD3818	Discontinued
0.7697	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD5760	Phase 2
0.7692	Intermediate Similarity	NPD5761	Phase 2
0.7688	Intermediate Similarity	NPD2935	Discontinued
0.767	Intermediate Similarity	NPD7054	Approved
0.7654	Intermediate Similarity	NPD1243	Approved
0.7654	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD920	Approved
0.7651	Intermediate Similarity	NPD5403	Approved
0.7647	Intermediate Similarity	NPD5402	Approved
0.7644	Intermediate Similarity	NPD3926	Phase 2
0.764	Intermediate Similarity	NPD2346	Discontinued
0.764	Intermediate Similarity	NPD1471	Phase 3
0.763	Intermediate Similarity	NPD1247	Approved
0.7627	Intermediate Similarity	NPD7472	Approved
0.7625	Intermediate Similarity	NPD2799	Discontinued
0.7616	Intermediate Similarity	NPD919	Approved
0.7614	Intermediate Similarity	NPD3751	Discontinued
0.7602	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD5711	Approved
0.7586	Intermediate Similarity	NPD5710	Approved
0.758	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1551	Phase 2
0.7576	Intermediate Similarity	NPD7390	Discontinued
0.7561	Intermediate Similarity	NPD2309	Approved
0.753	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD5401	Approved
0.7515	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4628	Phase 3
0.75	Intermediate Similarity	NPD2403	Approved
0.7486	Intermediate Similarity	NPD5953	Discontinued
0.7473	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD7286	Phase 2
0.7468	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD7458	Discontinued
0.7452	Intermediate Similarity	NPD4908	Phase 1
0.7435	Intermediate Similarity	NPD7435	Discontinued
0.7432	Intermediate Similarity	NPD8150	Discontinued
0.7405	Intermediate Similarity	NPD4625	Phase 3
0.7394	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7003	Approved
0.7389	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7229	Phase 3
0.7384	Intermediate Similarity	NPD1465	Phase 2
0.738	Intermediate Similarity	NPD4360	Phase 2
0.738	Intermediate Similarity	NPD4363	Phase 3
0.7368	Intermediate Similarity	NPD6777	Approved
0.7368	Intermediate Similarity	NPD6780	Approved
0.7368	Intermediate Similarity	NPD6778	Approved
0.7368	Intermediate Similarity	NPD6776	Approved
0.7368	Intermediate Similarity	NPD6781	Approved
0.7368	Intermediate Similarity	NPD6782	Approved
0.7368	Intermediate Similarity	NPD6779	Approved
0.7363	Intermediate Similarity	NPD8312	Approved
0.7363	Intermediate Similarity	NPD8313	Approved
0.7358	Intermediate Similarity	NPD2313	Discontinued
0.7355	Intermediate Similarity	NPD4749	Approved
0.7353	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7344	Intermediate Similarity	NPD7698	Approved
0.7344	Intermediate Similarity	NPD7697	Approved
0.7344	Intermediate Similarity	NPD7696	Phase 3
0.7306	Intermediate Similarity	NPD7871	Phase 2
0.7306	Intermediate Similarity	NPD7870	Phase 2
0.7305	Intermediate Similarity	NPD7236	Approved
0.7302	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD3787	Discontinued
0.7278	Intermediate Similarity	NPD6273	Approved
0.7258	Intermediate Similarity	NPD4287	Approved
0.7253	Intermediate Similarity	NPD6765	Approved
0.7253	Intermediate Similarity	NPD6764	Approved
0.7249	Intermediate Similarity	NPD4361	Phase 2
0.7249	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7247	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1610	Phase 2
0.7222	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5124	Phase 1
0.7215	Intermediate Similarity	NPD2798	Approved
0.7212	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7874	Approved
0.7195	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD7701	Phase 2
0.7188	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD3972	Approved
0.7172	Intermediate Similarity	NPD7801	Approved
0.7168	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD943	Approved
0.7152	Intermediate Similarity	NPD5406	Approved
0.7152	Intermediate Similarity	NPD5405	Approved
0.7152	Intermediate Similarity	NPD5404	Approved
0.7152	Intermediate Similarity	NPD5408	Approved
0.7152	Intermediate Similarity	NPD1203	Approved
0.7152	Intermediate Similarity	NPD1470	Approved
0.7143	Intermediate Similarity	NPD3764	Approved
0.7143	Intermediate Similarity	NPD3268	Approved
0.7143	Intermediate Similarity	NPD4288	Approved
0.7135	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD8319	Approved
0.7128	Intermediate Similarity	NPD8320	Phase 1
0.7127	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD2654	Approved
0.7125	Intermediate Similarity	NPD6832	Phase 2
0.7117	Intermediate Similarity	NPD6355	Discontinued
0.7115	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD8366	Approved
0.7108	Intermediate Similarity	NPD7907	Approved
0.7107	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6534	Approved
0.7105	Intermediate Similarity	NPD6535	Approved
0.7101	Intermediate Similarity	NPD3300	Phase 2
0.7097	Intermediate Similarity	NPD6784	Approved
0.7097	Intermediate Similarity	NPD6785	Approved
0.7093	Intermediate Similarity	NPD7239	Suspended
0.7091	Intermediate Similarity	NPD4308	Phase 3
0.7091	Intermediate Similarity	NPD7033	Discontinued
0.7089	Intermediate Similarity	NPD6696	Suspended
0.7083	Intermediate Similarity	NPD7700	Phase 2
0.7083	Intermediate Similarity	NPD7699	Phase 2
0.7071	Intermediate Similarity	NPD8151	Discontinued
0.707	Intermediate Similarity	NPD9717	Approved
0.7065	Intermediate Similarity	NPD6104	Discontinued
0.7056	Intermediate Similarity	NPD7584	Approved
0.7055	Intermediate Similarity	NPD4060	Phase 1
0.7049	Intermediate Similarity	NPD1729	Discontinued
0.7045	Intermediate Similarity	NPD2296	Approved
0.7044	Intermediate Similarity	NPD2797	Approved
0.7039	Intermediate Similarity	NPD8127	Discontinued
0.7039	Intermediate Similarity	NPD7199	Phase 2
0.7033	Intermediate Similarity	NPD7228	Approved
0.7033	Intermediate Similarity	NPD7799	Discontinued
0.7029	Intermediate Similarity	NPD37	Approved
0.7022	Intermediate Similarity	NPD6234	Discontinued
0.701	Intermediate Similarity	NPD4111	Phase 1
0.701	Intermediate Similarity	NPD4665	Approved
0.7006	Intermediate Similarity	NPD4967	Phase 2

Structure

NPC475106 OpenBabel07101719512D 35 39 0 0 1 0 0 0 0 0999 V2000 -0.5072 2.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -3.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -1.1686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6747 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -1.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0241 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -0.2015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6747 -0.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8662 0.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 0.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -2.5306 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 0.9712 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 33 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 6 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 14 1 6 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 31 2 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 32 2 0 0 0 0 27 35 1 0 0 0 0 28 11 1 1 0 0 0 28 35 1 0 0 0 0 29 14 1 1 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21603457
ChEMBL	CHEMBL498232
ZINC

Physicochemical Properties

Molecular Weight:	478.24
ALogP:	1.9109
MLogP:	3.99
XLogP:	3.474
# Rotatable Bonds:	13
Polar Surface Area:	82.06
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	35

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