NPASS Natural Product

Natural Product: NPC19476

Natural Product ID:	NPC19476
Common Name:	5,7-Dihydroxy-8-(3-Methylbutanoyl)-6-(3-Methylbut-2-Enyl)-4-Pentylchromen-2-One
IUPAC Name:	5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-pentylchromen-2-one
Synonyms:
Molecular Formula:	C24H32O5
Standard InCHIKey:	WPWGYCSQNLHWAN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C24H32O5/c1-6-7-8-9-16-13-19(26)29-24-20(16)22(27)17(11-10-14(2)3)23(28)21(24)18(25)12-15(4)5/h10,13,15,27-28H,6-9,11-12H2,1-5H3
Canonical SMILES:	CCCCCc1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)CC(C)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
NPO21645	Mammea americana	Species	Calophyllaceae	Eukaryota				PMID[21214226]
NPO21645	Mammea americana	Species	Calophyllaceae	Eukaryota	Stems			PMID[21214226]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2760	nM	21214226
NPT2	Others	Unspecified		IC50	=	2710	nM	21214226
NPT396	Cell Line	T47D	Homo sapiens	IC50	=	1360	nM	21214226
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	1880	nM	21214226

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 NPC19476 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	243
0.1-0.2	1129
0.2-0.3	2358
0.3-0.4	5031
0.4-0.5	8273
0.5-0.6	3187
0.6-0.7	4906
0.7-0.8	3855
0.8-0.85	1251
0.85-0.9	544
0.9-0.95	88
0.95-1	24

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC241975
0.9925	High Similarity	NPC219584
0.9925	High Similarity	NPC470083
0.9925	High Similarity	NPC199458
0.9925	High Similarity	NPC183639
0.985	High Similarity	NPC138047
0.985	High Similarity	NPC474624
0.985	High Similarity	NPC131782
0.9708	High Similarity	NPC307895
0.9708	High Similarity	NPC470553
0.9638	High Similarity	NPC470554
0.9638	High Similarity	NPC118059
0.9638	High Similarity	NPC288910
0.9638	High Similarity	NPC133060
0.9635	High Similarity	NPC112829
0.9635	High Similarity	NPC470556
0.9568	High Similarity	NPC181388
0.9568	High Similarity	NPC470910
0.9565	High Similarity	NPC470909
0.9565	High Similarity	NPC474939
0.9565	High Similarity	NPC96216
0.9565	High Similarity	NPC184738
0.9565	High Similarity	NPC33653
0.9562	High Similarity	NPC470555
0.9496	High Similarity	NPC178627
0.9496	High Similarity	NPC469935
0.9496	High Similarity	NPC196137
0.9496	High Similarity	NPC1886
0.9493	High Similarity	NPC294432
0.9489	High Similarity	NPC221173
0.9429	High Similarity	NPC470322
0.9429	High Similarity	NPC154217
0.9424	High Similarity	NPC94794
0.9424	High Similarity	NPC470296
0.9424	High Similarity	NPC188632
0.9424	High Similarity	NPC196459
0.9424	High Similarity	NPC112791
0.9424	High Similarity	NPC87609
0.9416	High Similarity	NPC472343
0.9403	High Similarity	NPC470984
0.9398	High Similarity	NPC185624
0.9366	High Similarity	NPC469932
0.9353	High Similarity	NPC472344
0.9353	High Similarity	NPC36181
0.9338	High Similarity	NPC470983
0.9338	High Similarity	NPC470982
0.9328	High Similarity	NPC470988
0.9296	High Similarity	NPC208303
0.9296	High Similarity	NPC161864
0.9296	High Similarity	NPC469933
0.9265	High Similarity	NPC101752
0.9248	High Similarity	NPC470987
0.9248	High Similarity	NPC21378
0.9225	High Similarity	NPC249942
0.9225	High Similarity	NPC474108
0.9225	High Similarity	NPC177995
0.9225	High Similarity	NPC285748
0.9225	High Similarity	NPC297886
0.9225	High Similarity	NPC140120
0.922	High Similarity	NPC71184
0.922	High Similarity	NPC206212
0.9209	High Similarity	NPC477272
0.9203	High Similarity	NPC474487
0.9203	High Similarity	NPC470672
0.9203	High Similarity	NPC470669
0.9203	High Similarity	NPC470668
0.9203	High Similarity	NPC474504
0.9203	High Similarity	NPC470671
0.9203	High Similarity	NPC131130
0.9197	High Similarity	NPC470985
0.9197	High Similarity	NPC174999
0.9197	High Similarity	NPC470989
0.9167	High Similarity	NPC470908
0.9167	High Similarity	NPC327059
0.9167	High Similarity	NPC474735
0.9167	High Similarity	NPC321387
0.9155	High Similarity	NPC57470
0.9137	High Similarity	NPC473209
0.913	High Similarity	NPC332594
0.9118	High Similarity	NPC108113
0.9118	High Similarity	NPC93756
0.9103	High Similarity	NPC290671
0.9097	High Similarity	NPC19238
0.9091	High Similarity	NPC180477
0.9085	High Similarity	NPC469953
0.9071	High Similarity	NPC307990
0.9071	High Similarity	NPC16455
0.9071	High Similarity	NPC471587
0.9065	High Similarity	NPC36414
0.9058	High Similarity	NPC268081
0.9058	High Similarity	NPC156910
0.9051	High Similarity	NPC125920
0.9048	High Similarity	NPC469934
0.9044	High Similarity	NPC285054
0.9044	High Similarity	NPC10971
0.9034	High Similarity	NPC158866
0.9007	High Similarity	NPC282300
0.9007	High Similarity	NPC316911
0.9007	High Similarity	NPC316560
0.9	High Similarity	NPC220062
0.9	High Similarity	NPC301217
0.9	High Similarity	NPC217186
0.9	High Similarity	NPC303633
0.9	High Similarity	NPC472515
0.9	High Similarity	NPC470986
0.9	High Similarity	NPC23257
0.9	High Similarity	NPC53181
0.9	High Similarity	NPC139554
0.9	High Similarity	NPC55018
0.9	High Similarity	NPC216978
0.9	High Similarity	NPC96565
0.9	High Similarity	NPC240305
0.8993	High Similarity	NPC255801
0.8993	High Similarity	NPC322301
0.8993	High Similarity	NPC38153
0.8993	High Similarity	NPC253616
0.8986	High Similarity	NPC60667
0.8978	High Similarity	NPC16197
0.8973	High Similarity	NPC209142
0.8973	High Similarity	NPC312549
0.8966	High Similarity	NPC164205
0.8966	High Similarity	NPC104236
0.8951	High Similarity	NPC326500
0.8951	High Similarity	NPC29577
0.8944	High Similarity	NPC276565
0.8944	High Similarity	NPC321148
0.8944	High Similarity	NPC326193
0.8944	High Similarity	NPC323884
0.8944	High Similarity	NPC321629
0.8944	High Similarity	NPC204469
0.8936	High Similarity	NPC261227
0.8936	High Similarity	NPC159275
0.8936	High Similarity	NPC172986
0.8936	High Similarity	NPC270883
0.8936	High Similarity	NPC241100
0.8929	High Similarity	NPC201395
0.8929	High Similarity	NPC248995
0.8929	High Similarity	NPC180501
0.8929	High Similarity	NPC268178
0.8929	High Similarity	NPC272844
0.8929	High Similarity	NPC254168
0.8929	High Similarity	NPC54820
0.8913	High Similarity	NPC236974
0.8913	High Similarity	NPC144027
0.8905	High Similarity	NPC215875
0.8905	High Similarity	NPC25937
0.8905	High Similarity	NPC15834
0.8904	High Similarity	NPC151973
0.8904	High Similarity	NPC180351
0.8897	High Similarity	NPC105415
0.8897	High Similarity	NPC37139
0.8897	High Similarity	NPC270369
0.8897	High Similarity	NPC5515
0.8897	High Similarity	NPC472345
0.8889	High Similarity	NPC237208
0.8881	High Similarity	NPC11700
0.8881	High Similarity	NPC219915
0.8881	High Similarity	NPC24821
0.8881	High Similarity	NPC190637
0.8881	High Similarity	NPC212932
0.8881	High Similarity	NPC293053
0.8881	High Similarity	NPC18886
0.8881	High Similarity	NPC9117
0.8873	High Similarity	NPC111201
0.8873	High Similarity	NPC110969
0.8873	High Similarity	NPC205006
0.8873	High Similarity	NPC156590
0.8873	High Similarity	NPC201820
0.8873	High Similarity	NPC118840
0.8873	High Similarity	NPC147688
0.8873	High Similarity	NPC64908
0.8865	High Similarity	NPC18260
0.8865	High Similarity	NPC78913
0.8865	High Similarity	NPC270913
0.8859	High Similarity	NPC109967
0.8859	High Similarity	NPC78554
0.8859	High Similarity	NPC474609
0.8859	High Similarity	NPC474738
0.8859	High Similarity	NPC321372
0.8859	High Similarity	NPC475797
0.8859	High Similarity	NPC469936
0.8859	High Similarity	NPC129053
0.8849	High Similarity	NPC151113
0.8836	High Similarity	NPC291049
0.8836	High Similarity	NPC233267
0.8836	High Similarity	NPC6923
0.8832	High Similarity	NPC31872
0.8832	High Similarity	NPC473584
0.8832	High Similarity	NPC475589
0.8832	High Similarity	NPC27490
0.8819	High Similarity	NPC235217
0.8819	High Similarity	NPC311741
0.8819	High Similarity	NPC216538
0.8819	High Similarity	NPC473014
0.8819	High Similarity	NPC271288
0.8819	High Similarity	NPC134621
0.8819	High Similarity	NPC312789
0.8819	High Similarity	NPC224714
0.8819	High Similarity	NPC234629
0.8819	High Similarity	NPC273538

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC19476 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	278
0.1-0.2	894
0.2-0.3	1694
0.3-0.4	2515
0.4-0.5	2075
0.5-0.6	1162
0.6-0.7	376
0.7-0.8	120
0.8-0.85	37
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8819	High Similarity	NPD4378	Clinical (unspecified phase)
0.8732	High Similarity	NPD2800	Approved
0.8705	High Similarity	NPD6651	Approved
0.869	High Similarity	NPD7410	Clinical (unspecified phase)
0.8662	High Similarity	NPD970	Clinical (unspecified phase)
0.8601	High Similarity	NPD1243	Approved
0.8562	High Similarity	NPD2533	Approved
0.8562	High Similarity	NPD2532	Approved
0.8562	High Similarity	NPD2534	Approved
0.8553	High Similarity	NPD7075	Discontinued
0.8477	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8477	Intermediate Similarity	NPD7819	Suspended
0.8467	Intermediate Similarity	NPD7411	Suspended
0.8421	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD1510	Phase 2
0.8298	Intermediate Similarity	NPD1240	Approved
0.8289	Intermediate Similarity	NPD6801	Discontinued
0.8288	Intermediate Similarity	NPD3750	Approved
0.8276	Intermediate Similarity	NPD1549	Phase 2
0.8264	Intermediate Similarity	NPD2796	Approved
0.8247	Intermediate Similarity	NPD7768	Phase 2
0.8243	Intermediate Similarity	NPD6799	Approved
0.8235	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD920	Approved
0.8194	Intermediate Similarity	NPD2799	Discontinued
0.8182	Intermediate Similarity	NPD1607	Approved
0.8176	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8158	Intermediate Similarity	NPD4380	Phase 2
0.8156	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD1511	Approved
0.8113	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD5124	Phase 1
0.8095	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD3749	Approved
0.8067	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD6599	Discontinued
0.8029	Intermediate Similarity	NPD422	Phase 1
0.8028	Intermediate Similarity	NPD2313	Discontinued
0.8014	Intermediate Similarity	NPD1551	Phase 2
0.8014	Intermediate Similarity	NPD2935	Discontinued
0.8013	Intermediate Similarity	NPD1512	Approved
0.8	Intermediate Similarity	NPD2801	Approved
0.7971	Intermediate Similarity	NPD9717	Approved
0.7963	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD7473	Discontinued
0.7949	Intermediate Similarity	NPD3817	Phase 2
0.7945	Intermediate Similarity	NPD3748	Approved
0.7935	Intermediate Similarity	NPD1934	Approved
0.7929	Intermediate Similarity	NPD1203	Approved
0.7902	Intermediate Similarity	NPD3268	Approved
0.7875	Intermediate Similarity	NPD5710	Approved
0.7875	Intermediate Similarity	NPD5711	Approved
0.7866	Intermediate Similarity	NPD5953	Discontinued
0.7853	Intermediate Similarity	NPD7286	Phase 2
0.7812	Intermediate Similarity	NPD6959	Discontinued
0.7801	Intermediate Similarity	NPD2797	Approved
0.7799	Intermediate Similarity	NPD919	Approved
0.7785	Intermediate Similarity	NPD3882	Suspended
0.777	Intermediate Similarity	NPD6099	Approved
0.777	Intermediate Similarity	NPD6100	Approved
0.7764	Intermediate Similarity	NPD6232	Discontinued
0.7762	Intermediate Similarity	NPD6832	Phase 2
0.7742	Intermediate Similarity	NPD3226	Approved
0.7727	Intermediate Similarity	NPD5403	Approved
0.7673	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD1296	Phase 2
0.7636	Intermediate Similarity	NPD7054	Approved
0.76	Intermediate Similarity	NPD2344	Approved
0.76	Intermediate Similarity	NPD2346	Discontinued
0.7597	Intermediate Similarity	NPD5401	Approved
0.759	Intermediate Similarity	NPD7472	Approved
0.759	Intermediate Similarity	NPD7074	Phase 3
0.7584	Intermediate Similarity	NPD4308	Phase 3
0.7576	Intermediate Similarity	NPD3818	Discontinued
0.7566	Intermediate Similarity	NPD4628	Phase 3
0.7561	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6166	Phase 2
0.7561	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD3266	Approved
0.7552	Intermediate Similarity	NPD3267	Approved
0.7534	Intermediate Similarity	NPD411	Approved
0.7531	Intermediate Similarity	NPD5494	Approved
0.753	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD2798	Approved
0.75	Intermediate Similarity	NPD7251	Discontinued
0.75	Intermediate Similarity	NPD5402	Approved
0.75	Intermediate Similarity	NPD6559	Discontinued
0.75	Intermediate Similarity	NPD447	Suspended
0.7483	Intermediate Similarity	NPD3225	Approved
0.7467	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD7033	Discontinued
0.7465	Intermediate Similarity	NPD1608	Approved
0.7456	Intermediate Similarity	NPD7808	Phase 3
0.7456	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD6797	Phase 2
0.7438	Intermediate Similarity	NPD1465	Phase 2
0.7421	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD2309	Approved
0.7386	Intermediate Similarity	NPD2654	Approved
0.7383	Intermediate Similarity	NPD230	Phase 1
0.7357	Intermediate Similarity	NPD9545	Approved
0.7345	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD9493	Approved
0.7315	Intermediate Similarity	NPD943	Approved
0.7315	Intermediate Similarity	NPD4307	Phase 2
0.7308	Intermediate Similarity	NPD7390	Discontinued
0.7297	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7458	Discontinued
0.7284	Intermediate Similarity	NPD4288	Approved
0.7279	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD4908	Phase 1
0.7273	Intermediate Similarity	NPD1247	Approved
0.7267	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD1019	Discontinued
0.7255	Intermediate Similarity	NPD6005	Phase 3
0.7255	Intermediate Similarity	NPD6004	Phase 3
0.7255	Intermediate Similarity	NPD6002	Phase 3
0.7255	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD17	Approved
0.7235	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD4360	Phase 2
0.7232	Intermediate Similarity	NPD4363	Phase 3
0.7229	Intermediate Similarity	NPD7229	Phase 3
0.72	Intermediate Similarity	NPD4287	Approved
0.7192	Intermediate Similarity	NPD1164	Approved
0.7191	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD4361	Phase 2
0.719	Intermediate Similarity	NPD5406	Approved
0.719	Intermediate Similarity	NPD5405	Approved
0.719	Intermediate Similarity	NPD5408	Approved
0.719	Intermediate Similarity	NPD5404	Approved
0.7172	Intermediate Similarity	NPD4749	Approved
0.717	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD1610	Phase 2
0.7152	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6355	Discontinued
0.7143	Intermediate Similarity	NPD6585	Discontinued
0.7115	Intermediate Similarity	NPD7003	Approved
0.7113	Intermediate Similarity	NPD1548	Phase 1
0.7107	Intermediate Similarity	NPD5049	Phase 3
0.7099	Intermediate Similarity	NPD5890	Approved
0.7099	Intermediate Similarity	NPD5889	Approved
0.7083	Intermediate Similarity	NPD3926	Phase 2
0.7081	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD1729	Discontinued
0.7067	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD3764	Approved
0.7063	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1652	Phase 2
0.7041	Intermediate Similarity	NPD2403	Approved
0.7039	Intermediate Similarity	NPD1933	Approved
0.7034	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD8312	Approved
0.7011	Intermediate Similarity	NPD8313	Approved
0.7	Intermediate Similarity	NPD4625	Phase 3
0.6994	Remote Similarity	NPD6104	Discontinued
0.6986	Remote Similarity	NPD1481	Phase 2
0.6981	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD4060	Phase 1
0.6968	Remote Similarity	NPD4476	Approved
0.6968	Remote Similarity	NPD4477	Approved
0.6964	Remote Similarity	NPD7199	Phase 2
0.6962	Remote Similarity	NPD2354	Approved
0.6954	Remote Similarity	NPD6798	Discontinued
0.6941	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD2614	Approved
0.6918	Remote Similarity	NPD6666	Approved
0.6918	Remote Similarity	NPD1535	Discovery
0.6918	Remote Similarity	NPD6667	Approved
0.691	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD8032	Phase 2
0.6903	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD7584	Approved
0.6897	Remote Similarity	NPD4626	Approved
0.6897	Remote Similarity	NPD1778	Approved
0.6894	Remote Similarity	NPD6273	Approved
0.6893	Remote Similarity	NPD8434	Phase 2
0.6892	Remote Similarity	NPD1283	Approved
0.6884	Remote Similarity	NPD74	Approved
0.6884	Remote Similarity	NPD9266	Approved
0.6882	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1241	Discontinued
0.6875	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1894	Discontinued
0.6871	Remote Similarity	NPD3972	Approved
0.6871	Remote Similarity	NPD9269	Phase 2
0.6867	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD2296	Approved

Structure

CID19476 OpenBabel06191715342D 29 30 0 0 0 0 0 0 0 0999 V2000 -2.5981 4.5000 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -3.4641 2.0000 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 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 -0.8660 -2.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 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 -2.5981 -1.5000 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 3.0000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53318796
ChEMBL	CHEMBL1689179
ZINC

Physicochemical Properties

Molecular Weight:	400.22
ALogP:	0.6248
MLogP:	3.55
XLogP:	5.533
# Rotatable Bonds:	16
Polar Surface Area:	83.83
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	29

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