NPASS Natural Product

Natural Product: NPC229649

Natural Product ID:	NPC229649
Common Name:	Methylene-Bis-Methylphlorobutyrophenone
IUPAC Name:	1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one
Synonyms:	Methylene-Bis-Methylphlorobutyrophenone
Molecular Formula:	C23H28O8
Standard InCHIKey:	JBOIEATWPCRELN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H28O8/c1-5-7-14(24)16-20(28)10(3)18(26)12(22(16)30)9-13-19(27)11(4)21(29)17(23(13)31)15(25)8-6-2/h26-31H,5-9H2,1-4H3
Canonical SMILES:	CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)O)c(c(c1O)C)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
NPO536	Dryopteris crassirhizoma	Species	Dryopteridaceae	Eukaryota				PMID[16870425]
NPO536	Dryopteris crassirhizoma	Species	Dryopteridaceae	Eukaryota				TCM_Taiwan*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT865	Individual Protein	Fatty acid synthase	Homo sapiens	IC50	=	25400	nM	16870425

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 NPC229649 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	217
0.1-0.2	1086
0.2-0.3	2579
0.3-0.4	7268
0.4-0.5	7226
0.5-0.6	4393
0.6-0.7	4665
0.7-0.8	2826
0.8-0.85	507
0.85-0.9	92
0.9-0.95	29
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9826	High Similarity	NPC232708
0.9487	High Similarity	NPC66252
0.9333	High Similarity	NPC267846
0.9256	High Similarity	NPC190043
0.9256	High Similarity	NPC30501
0.9256	High Similarity	NPC23126
0.9256	High Similarity	NPC103356
0.9256	High Similarity	NPC98254
0.9256	High Similarity	NPC100067
0.9256	High Similarity	NPC266689
0.9256	High Similarity	NPC169250
0.9256	High Similarity	NPC162612
0.9256	High Similarity	NPC116513
0.9256	High Similarity	NPC72158
0.9256	High Similarity	NPC105157
0.925	High Similarity	NPC290466
0.9187	High Similarity	NPC186628
0.918	High Similarity	NPC21305
0.918	High Similarity	NPC473017
0.918	High Similarity	NPC221777
0.9174	High Similarity	NPC328983
0.9174	High Similarity	NPC62952
0.916	High Similarity	NPC91105
0.9113	High Similarity	NPC279566
0.9106	High Similarity	NPC474998
0.9098	High Similarity	NPC329205
0.9098	High Similarity	NPC316625
0.9083	High Similarity	NPC65761
0.9083	High Similarity	NPC472029
0.9076	High Similarity	NPC215392
0.8992	High Similarity	NPC149246
0.8968	High Similarity	NPC215875
0.8968	High Similarity	NPC15834
0.896	High Similarity	NPC475042
0.896	High Similarity	NPC275504
0.8952	High Similarity	NPC73203
0.8952	High Similarity	NPC476119
0.8934	High Similarity	NPC475733
0.8926	High Similarity	NPC306288
0.8917	High Similarity	NPC196976
0.8917	High Similarity	NPC303737
0.8917	High Similarity	NPC226275
0.8917	High Similarity	NPC242895
0.8898	High Similarity	NPC16197
0.8871	High Similarity	NPC470981
0.8843	High Similarity	NPC218333
0.8843	High Similarity	NPC309765
0.8843	High Similarity	NPC133909
0.8843	High Similarity	NPC32032
0.8819	High Similarity	NPC139074
0.8819	High Similarity	NPC40524
0.8819	High Similarity	NPC213485
0.876	High Similarity	NPC115159
0.876	High Similarity	NPC267552
0.876	High Similarity	NPC45438
0.876	High Similarity	NPC156139
0.876	High Similarity	NPC224273
0.876	High Similarity	NPC73532
0.876	High Similarity	NPC143427
0.876	High Similarity	NPC19174
0.875	High Similarity	NPC282780
0.875	High Similarity	NPC166480
0.875	High Similarity	NPC294037
0.875	High Similarity	NPC475088
0.874	High Similarity	NPC175738
0.8739	High Similarity	NPC40649
0.8739	High Similarity	NPC209486
0.873	High Similarity	NPC21378
0.873	High Similarity	NPC470987
0.872	High Similarity	NPC475553
0.872	High Similarity	NPC164894
0.8682	High Similarity	NPC70859
0.8682	High Similarity	NPC103842
0.8682	High Similarity	NPC61153
0.8682	High Similarity	NPC283590
0.8682	High Similarity	NPC470210
0.8682	High Similarity	NPC130899
0.8678	High Similarity	NPC297186
0.8678	High Similarity	NPC146642
0.8667	High Similarity	NPC188814
0.8667	High Similarity	NPC195262
0.8651	High Similarity	NPC92624
0.8629	High Similarity	NPC10926
0.8626	High Similarity	NPC322301
0.8626	High Similarity	NPC255801
0.8615	High Similarity	NPC264112
0.8615	High Similarity	NPC131039
0.8615	High Similarity	NPC194764
0.8615	High Similarity	NPC13575
0.8615	High Similarity	NPC191976
0.8615	High Similarity	NPC65005
0.8615	High Similarity	NPC156092
0.8595	High Similarity	NPC159525
0.8594	High Similarity	NPC185624
0.8583	High Similarity	NPC259942
0.8561	High Similarity	NPC254168
0.8561	High Similarity	NPC272844
0.8561	High Similarity	NPC248995
0.856	High Similarity	NPC8745
0.855	High Similarity	NPC477244
0.855	High Similarity	NPC168105
0.855	High Similarity	NPC1486
0.855	High Similarity	NPC249606
0.855	High Similarity	NPC98115
0.855	High Similarity	NPC474110
0.855	High Similarity	NPC477243
0.855	High Similarity	NPC41461
0.855	High Similarity	NPC477242
0.855	High Similarity	NPC12165
0.855	High Similarity	NPC274109
0.855	High Similarity	NPC66349
0.855	High Similarity	NPC44960
0.855	High Similarity	NPC186838
0.855	High Similarity	NPC25287
0.855	High Similarity	NPC150399
0.8548	High Similarity	NPC13238
0.8527	High Similarity	NPC470988
0.8527	High Similarity	NPC267205
0.8512	High Similarity	NPC161617
0.8512	High Similarity	NPC158222
0.8504	High Similarity	NPC109123
0.85	High Similarity	NPC121259
0.8496	Intermediate Similarity	NPC275903
0.8496	Intermediate Similarity	NPC240305
0.8485	Intermediate Similarity	NPC473622
0.8485	Intermediate Similarity	NPC317119
0.8485	Intermediate Similarity	NPC153979
0.8485	Intermediate Similarity	NPC472419
0.848	Intermediate Similarity	NPC477454
0.8473	Intermediate Similarity	NPC118919
0.8462	Intermediate Similarity	NPC294593
0.8462	Intermediate Similarity	NPC159623
0.8462	Intermediate Similarity	NPC144051
0.8462	Intermediate Similarity	NPC28753
0.8462	Intermediate Similarity	NPC82225
0.8462	Intermediate Similarity	NPC204960
0.8462	Intermediate Similarity	NPC474117
0.8462	Intermediate Similarity	NPC20560
0.8462	Intermediate Similarity	NPC474224
0.8462	Intermediate Similarity	NPC470984
0.8462	Intermediate Similarity	NPC18877
0.845	Intermediate Similarity	NPC474109
0.8438	Intermediate Similarity	NPC84772
0.8421	Intermediate Similarity	NPC243528
0.8421	Intermediate Similarity	NPC242994
0.8421	Intermediate Similarity	NPC251681
0.8421	Intermediate Similarity	NPC471620
0.8421	Intermediate Similarity	NPC138099
0.8421	Intermediate Similarity	NPC21350
0.8421	Intermediate Similarity	NPC112789
0.8421	Intermediate Similarity	NPC19622
0.8413	Intermediate Similarity	NPC473691
0.8409	Intermediate Similarity	NPC470985
0.8409	Intermediate Similarity	NPC470989
0.8409	Intermediate Similarity	NPC471905
0.8397	Intermediate Similarity	NPC475917
0.8397	Intermediate Similarity	NPC286336
0.8385	Intermediate Similarity	NPC285054
0.8372	Intermediate Similarity	NPC250057
0.8372	Intermediate Similarity	NPC324482
0.837	Intermediate Similarity	NPC476508
0.8359	Intermediate Similarity	NPC120488
0.8359	Intermediate Similarity	NPC230818
0.8359	Intermediate Similarity	NPC102829
0.8358	Intermediate Similarity	NPC220062
0.8358	Intermediate Similarity	NPC470211
0.8358	Intermediate Similarity	NPC53181
0.8358	Intermediate Similarity	NPC169452
0.8358	Intermediate Similarity	NPC303633
0.8358	Intermediate Similarity	NPC55018
0.8358	Intermediate Similarity	NPC472366
0.8358	Intermediate Similarity	NPC216978
0.8358	Intermediate Similarity	NPC477956
0.8358	Intermediate Similarity	NPC217186
0.8358	Intermediate Similarity	NPC301217
0.8358	Intermediate Similarity	NPC470986
0.8358	Intermediate Similarity	NPC283429
0.8358	Intermediate Similarity	NPC181560
0.8358	Intermediate Similarity	NPC96565
0.8333	Intermediate Similarity	NPC254847
0.8333	Intermediate Similarity	NPC101752
0.8321	Intermediate Similarity	NPC175098
0.8321	Intermediate Similarity	NPC139813
0.8321	Intermediate Similarity	NPC312318
0.8321	Intermediate Similarity	NPC242294
0.8321	Intermediate Similarity	NPC188646
0.8321	Intermediate Similarity	NPC337373
0.8321	Intermediate Similarity	NPC472365
0.8321	Intermediate Similarity	NPC27643
0.8321	Intermediate Similarity	NPC56031
0.8321	Intermediate Similarity	NPC263670
0.8321	Intermediate Similarity	NPC192304
0.8309	Intermediate Similarity	NPC293545
0.8309	Intermediate Similarity	NPC174905
0.8308	Intermediate Similarity	NPC27490
0.8308	Intermediate Similarity	NPC475008
0.8308	Intermediate Similarity	NPC262359
0.8308	Intermediate Similarity	NPC186097
0.8308	Intermediate Similarity	NPC475009
0.8296	Intermediate Similarity	NPC235239

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC229649 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	242
0.1-0.2	930
0.2-0.3	1682
0.3-0.4	2929
0.4-0.5	2097
0.5-0.6	964
0.6-0.7	242
0.7-0.8	67
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8605	High Similarity	NPD6651	Approved
0.8333	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8248	Intermediate Similarity	NPD7390	Discontinued
0.8188	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8168	Intermediate Similarity	NPD1240	Approved
0.8168	Intermediate Similarity	NPD943	Approved
0.8058	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8045	Intermediate Similarity	NPD1607	Approved
0.7956	Intermediate Similarity	NPD2800	Approved
0.7926	Intermediate Similarity	NPD1510	Phase 2
0.781	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.781	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4380	Phase 2
0.7754	Intermediate Similarity	NPD1549	Phase 2
0.7724	Intermediate Similarity	NPD7411	Suspended
0.7687	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD1164	Approved
0.7619	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD5404	Approved
0.7609	Intermediate Similarity	NPD5405	Approved
0.7609	Intermediate Similarity	NPD5406	Approved
0.7609	Intermediate Similarity	NPD5408	Approved
0.7597	Intermediate Similarity	NPD1201	Approved
0.7584	Intermediate Similarity	NPD7075	Discontinued
0.7552	Intermediate Similarity	NPD2532	Approved
0.7552	Intermediate Similarity	NPD2533	Approved
0.7552	Intermediate Similarity	NPD2534	Approved
0.7551	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD7819	Suspended
0.75	Intermediate Similarity	NPD1470	Approved
0.7482	Intermediate Similarity	NPD2796	Approved
0.7482	Intermediate Similarity	NPD2935	Discontinued
0.7434	Intermediate Similarity	NPD6959	Discontinued
0.741	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD6799	Approved
0.7361	Intermediate Similarity	NPD1511	Approved
0.7315	Intermediate Similarity	NPD1934	Approved
0.729	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6232	Discontinued
0.7267	Intermediate Similarity	NPD2801	Approved
0.726	Intermediate Similarity	NPD1512	Approved
0.725	Intermediate Similarity	NPD846	Approved
0.725	Intermediate Similarity	NPD940	Approved
0.7244	Intermediate Similarity	NPD7473	Discontinued
0.7237	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD1243	Approved
0.7192	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD6599	Discontinued
0.7177	Intermediate Similarity	NPD74	Approved
0.7177	Intermediate Similarity	NPD9266	Approved
0.7171	Intermediate Similarity	NPD7768	Phase 2
0.7171	Intermediate Similarity	NPD3882	Suspended
0.7163	Intermediate Similarity	NPD2799	Discontinued
0.7153	Intermediate Similarity	NPD3750	Approved
0.7152	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD9493	Approved
0.7101	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD9267	Approved
0.7097	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD9263	Approved
0.7097	Intermediate Similarity	NPD9264	Approved
0.707	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6166	Phase 2
0.707	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5953	Discontinued
0.7063	Intermediate Similarity	NPD2344	Approved
0.7044	Intermediate Similarity	NPD7286	Phase 2
0.7034	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD9269	Phase 2
0.7013	Intermediate Similarity	NPD3749	Approved
0.7	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD1551	Phase 2
0.6993	Remote Similarity	NPD3817	Phase 2
0.6985	Remote Similarity	NPD1203	Approved
0.698	Remote Similarity	NPD920	Approved
0.6978	Remote Similarity	NPD2313	Discontinued
0.697	Remote Similarity	NPD9268	Approved
0.6966	Remote Similarity	NPD2654	Approved
0.6943	Remote Similarity	NPD5711	Approved
0.6943	Remote Similarity	NPD5710	Approved
0.6934	Remote Similarity	NPD2798	Approved
0.6894	Remote Similarity	NPD9545	Approved
0.6894	Remote Similarity	NPD7074	Phase 3
0.6875	Remote Similarity	NPD3818	Discontinued
0.6871	Remote Similarity	NPD2309	Approved
0.6871	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD5403	Approved
0.685	Remote Similarity	NPD4750	Phase 3
0.6846	Remote Similarity	NPD9281	Approved
0.6839	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD6832	Phase 2
0.6833	Remote Similarity	NPD2859	Approved
0.6833	Remote Similarity	NPD2860	Approved
0.6832	Remote Similarity	NPD6020	Phase 2
0.6832	Remote Similarity	NPD7054	Approved
0.6831	Remote Similarity	NPD230	Phase 1
0.6824	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD5494	Approved
0.681	Remote Similarity	NPD6559	Discontinued
0.6806	Remote Similarity	NPD3748	Approved
0.679	Remote Similarity	NPD7472	Approved
0.6776	Remote Similarity	NPD3226	Approved
0.6774	Remote Similarity	NPD9261	Approved
0.6765	Remote Similarity	NPD9717	Approved
0.6765	Remote Similarity	NPD3972	Approved
0.6759	Remote Similarity	NPD6099	Approved
0.6759	Remote Similarity	NPD6100	Approved
0.675	Remote Similarity	NPD2934	Approved
0.675	Remote Similarity	NPD2933	Approved
0.6748	Remote Similarity	NPD6797	Phase 2
0.6748	Remote Similarity	NPD1242	Phase 1
0.6738	Remote Similarity	NPD3268	Approved
0.6738	Remote Similarity	NPD3764	Approved
0.6733	Remote Similarity	NPD5401	Approved
0.6733	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD2346	Discontinued
0.6711	Remote Similarity	NPD3300	Phase 2
0.6707	Remote Similarity	NPD7251	Discontinued
0.6694	Remote Similarity	NPD1809	Phase 2
0.6689	Remote Similarity	NPD3400	Discontinued
0.6667	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2932	Approved
0.6667	Remote Similarity	NPD3019	Approved
0.6667	Remote Similarity	NPD3020	Approved
0.6667	Remote Similarity	NPD7808	Phase 3
0.6645	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.662	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD2797	Approved
0.6603	Remote Similarity	NPD1465	Phase 2
0.6597	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD5124	Phase 1
0.6587	Remote Similarity	NPD1237	Approved
0.6585	Remote Similarity	NPD1729	Discontinued
0.6584	Remote Similarity	NPD3926	Phase 2
0.6577	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD4628	Phase 3
0.6569	Remote Similarity	NPD422	Phase 1
0.6569	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD5402	Approved
0.6558	Remote Similarity	NPD7458	Discontinued
0.6541	Remote Similarity	NPD919	Approved
0.6529	Remote Similarity	NPD845	Approved
0.6524	Remote Similarity	NPD5844	Phase 1
0.6508	Remote Similarity	NPD1929	Approved
0.6508	Remote Similarity	NPD1930	Approved
0.6508	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6479	Remote Similarity	NPD4908	Phase 1
0.6474	Remote Similarity	NPD4363	Phase 3
0.6474	Remote Similarity	NPD4360	Phase 2
0.6467	Remote Similarity	NPD7003	Approved
0.6466	Remote Similarity	NPD5951	Approved
0.6463	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD7033	Discontinued
0.6463	Remote Similarity	NPD4308	Phase 3
0.646	Remote Similarity	NPD1247	Approved
0.6458	Remote Similarity	NPD520	Approved
0.6446	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD4361	Phase 2
0.6406	Remote Similarity	NPD5048	Discontinued
0.6397	Remote Similarity	NPD1548	Phase 1
0.6384	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD3267	Approved
0.6383	Remote Similarity	NPD3266	Approved
0.6369	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD5049	Phase 3
0.6358	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD2296	Approved
0.6338	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6336	Remote Similarity	NPD3021	Approved
0.6336	Remote Similarity	NPD3022	Approved
0.6331	Remote Similarity	NPD1610	Phase 2
0.6319	Remote Similarity	NPD4625	Phase 3
0.6316	Remote Similarity	NPD8150	Discontinued
0.6316	Remote Similarity	NPD7635	Approved
0.6316	Remote Similarity	NPD6190	Approved
0.6312	Remote Similarity	NPD1876	Approved
0.6312	Remote Similarity	NPD3225	Approved
0.631	Remote Similarity	NPD6104	Discontinued
0.6306	Remote Similarity	NPD6585	Discontinued
0.6294	Remote Similarity	NPD4208	Discontinued
0.6286	Remote Similarity	NPD1608	Approved
0.6286	Remote Similarity	NPD6535	Approved
0.6286	Remote Similarity	NPD6534	Approved
0.6277	Remote Similarity	NPD1759	Phase 1
0.6276	Remote Similarity	NPD1296	Phase 2
0.6276	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6276	Remote Similarity	NPD411	Approved
0.6269	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6267	Remote Similarity	NPD1471	Phase 3
0.6266	Remote Similarity	NPD5889	Approved

Structure

CID229649 OpenBabel06191716022D 31 32 0 0 0 0 0 0 0 0999 V2000 4.1989 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 0.9697 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 5.8785 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 2.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 -0.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 22 2 0 0 0 0 13 19 1 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 14 24 2 0 0 0 0 15 17 1 0 0 0 0 15 25 2 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16046225
ChEMBL	CHEMBL213124
ZINC

Physicochemical Properties

Molecular Weight:	432.18
ALogP:	-1.953
MLogP:	3.11
XLogP:	1.928
# Rotatable Bonds:	18
Polar Surface Area:	155.52
# H-Bond Aceptor:	2
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	31

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