NPASS Natural Product

Natural Product: NPC183639

Natural Product ID:	NPC183639
Common Name:	5,7-Dihydroxy-8-(3-Methylbutanoyl)-6-(3-Methylbut-2-Enyl)-4-Propylchromen-2-One
IUPAC Name:	5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-propylchromen-2-one
Synonyms:
Molecular Formula:	C22H28O5
Standard InCHIKey:	LYJWLIYDNZREPC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3
Canonical SMILES:	CCCc1cc(=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	Stems			PMID[21214226]
NPO21645	Mammea americana	Species	Calophyllaceae	Eukaryota				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	=	2200	nM	21214226
NPT2	Others	Unspecified		IC50	=	1280	nM	21214226
NPT396	Cell Line	T47D	Homo sapiens	IC50	=	1320	nM	21214226
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	2270	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 NPC183639 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	242
0.1-0.2	1133
0.2-0.3	2422
0.3-0.4	5127
0.4-0.5	8198
0.5-0.6	3104
0.6-0.7	4861
0.7-0.8	3734
0.8-0.85	1307
0.85-0.9	639
0.9-0.95	98
0.95-1	24

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC199458
0.9925	High Similarity	NPC19476
0.9925	High Similarity	NPC241975
0.9924	High Similarity	NPC138047
0.9924	High Similarity	NPC474624
0.9924	High Similarity	NPC131782
0.985	High Similarity	NPC470083
0.985	High Similarity	NPC219584
0.9706	High Similarity	NPC470556
0.9635	High Similarity	NPC470553
0.9635	High Similarity	NPC474939
0.9635	High Similarity	NPC96216
0.9635	High Similarity	NPC307895
0.9635	High Similarity	NPC470909
0.9632	High Similarity	NPC470555
0.9565	High Similarity	NPC118059
0.9565	High Similarity	NPC470554
0.9565	High Similarity	NPC288910
0.9565	High Similarity	NPC133060
0.9565	High Similarity	NPC196137
0.9565	High Similarity	NPC1886
0.9562	High Similarity	NPC112829
0.9562	High Similarity	NPC294432
0.9559	High Similarity	NPC221173
0.9496	High Similarity	NPC470322
0.9496	High Similarity	NPC181388
0.9496	High Similarity	NPC154217
0.9496	High Similarity	NPC470910
0.9493	High Similarity	NPC33653
0.9493	High Similarity	NPC196459
0.9493	High Similarity	NPC112791
0.9493	High Similarity	NPC184738
0.9493	High Similarity	NPC94794
0.9493	High Similarity	NPC188632
0.9493	High Similarity	NPC470296
0.9493	High Similarity	NPC87609
0.9485	High Similarity	NPC472343
0.9424	High Similarity	NPC178627
0.9424	High Similarity	NPC469935
0.942	High Similarity	NPC36181
0.942	High Similarity	NPC472344
0.9407	High Similarity	NPC470982
0.9407	High Similarity	NPC470983
0.9398	High Similarity	NPC470988
0.9362	High Similarity	NPC161864
0.9362	High Similarity	NPC208303
0.9333	High Similarity	NPC101752
0.9328	High Similarity	NPC470984
0.9323	High Similarity	NPC185624
0.9318	High Similarity	NPC21378
0.9318	High Similarity	NPC470987
0.9296	High Similarity	NPC469932
0.9291	High Similarity	NPC297886
0.9291	High Similarity	NPC140120
0.9291	High Similarity	NPC474108
0.9291	High Similarity	NPC285748
0.9291	High Similarity	NPC177995
0.9291	High Similarity	NPC249942
0.9286	High Similarity	NPC206212
0.9286	High Similarity	NPC71184
0.927	High Similarity	NPC470669
0.927	High Similarity	NPC470668
0.927	High Similarity	NPC470671
0.927	High Similarity	NPC131130
0.927	High Similarity	NPC474487
0.927	High Similarity	NPC470672
0.927	High Similarity	NPC474504
0.9265	High Similarity	NPC174999
0.9231	High Similarity	NPC327059
0.9231	High Similarity	NPC474735
0.9231	High Similarity	NPC321387
0.9231	High Similarity	NPC470908
0.9225	High Similarity	NPC469933
0.922	High Similarity	NPC57470
0.9203	High Similarity	NPC473209
0.9197	High Similarity	NPC332594
0.9185	High Similarity	NPC93756
0.9185	High Similarity	NPC108113
0.9167	High Similarity	NPC290671
0.9161	High Similarity	NPC19238
0.9155	High Similarity	NPC180477
0.9149	High Similarity	NPC469953
0.9137	High Similarity	NPC16455
0.9137	High Similarity	NPC307990
0.9137	High Similarity	NPC477272
0.913	High Similarity	NPC36414
0.9124	High Similarity	NPC470989
0.9124	High Similarity	NPC156910
0.9124	High Similarity	NPC470985
0.9124	High Similarity	NPC268081
0.9118	High Similarity	NPC125920
0.9111	High Similarity	NPC10971
0.9111	High Similarity	NPC285054
0.9097	High Similarity	NPC158866
0.9071	High Similarity	NPC282300
0.9065	High Similarity	NPC217186
0.9065	High Similarity	NPC55018
0.9065	High Similarity	NPC472515
0.9065	High Similarity	NPC240305
0.9065	High Similarity	NPC220062
0.9065	High Similarity	NPC96565
0.9065	High Similarity	NPC216978
0.9065	High Similarity	NPC139554
0.9065	High Similarity	NPC53181
0.9065	High Similarity	NPC301217
0.9065	High Similarity	NPC303633
0.9065	High Similarity	NPC23257
0.9058	High Similarity	NPC253616
0.9058	High Similarity	NPC38153
0.9051	High Similarity	NPC60667
0.9034	High Similarity	NPC209142
0.9034	High Similarity	NPC312549
0.9028	High Similarity	NPC104236
0.9028	High Similarity	NPC164205
0.9014	High Similarity	NPC326500
0.9007	High Similarity	NPC204469
0.9	High Similarity	NPC172986
0.9	High Similarity	NPC270883
0.9	High Similarity	NPC261227
0.9	High Similarity	NPC159275
0.9	High Similarity	NPC241100
0.9	High Similarity	NPC471587
0.8993	High Similarity	NPC272844
0.8993	High Similarity	NPC254168
0.8993	High Similarity	NPC54820
0.8993	High Similarity	NPC248995
0.8993	High Similarity	NPC201395
0.8993	High Similarity	NPC268178
0.8993	High Similarity	NPC180501
0.898	High Similarity	NPC469934
0.8978	High Similarity	NPC236974
0.8978	High Similarity	NPC144027
0.8971	High Similarity	NPC215875
0.8971	High Similarity	NPC15834
0.8971	High Similarity	NPC25937
0.8966	High Similarity	NPC180351
0.8966	High Similarity	NPC151973
0.8963	High Similarity	NPC5515
0.8963	High Similarity	NPC270369
0.8958	High Similarity	NPC37139
0.8958	High Similarity	NPC105415
0.8944	High Similarity	NPC24821
0.8944	High Similarity	NPC11700
0.8944	High Similarity	NPC293053
0.8944	High Similarity	NPC219915
0.8944	High Similarity	NPC18886
0.8944	High Similarity	NPC212932
0.8944	High Similarity	NPC190637
0.8944	High Similarity	NPC9117
0.8936	High Similarity	NPC64908
0.8936	High Similarity	NPC316560
0.8936	High Similarity	NPC156590
0.8936	High Similarity	NPC111201
0.8936	High Similarity	NPC118840
0.8936	High Similarity	NPC110969
0.8936	High Similarity	NPC147688
0.8936	High Similarity	NPC205006
0.8936	High Similarity	NPC316911
0.8936	High Similarity	NPC201820
0.8929	High Similarity	NPC78913
0.8929	High Similarity	NPC270913
0.8929	High Similarity	NPC470986
0.8929	High Similarity	NPC18260
0.8921	High Similarity	NPC255801
0.8921	High Similarity	NPC322301
0.8919	High Similarity	NPC129053
0.8919	High Similarity	NPC475797
0.8919	High Similarity	NPC109967
0.8919	High Similarity	NPC78554
0.8919	High Similarity	NPC321372
0.8919	High Similarity	NPC469936
0.8919	High Similarity	NPC474609
0.8919	High Similarity	NPC474738
0.8913	High Similarity	NPC151113
0.8905	High Similarity	NPC16197
0.8897	High Similarity	NPC27490
0.8897	High Similarity	NPC31872
0.8897	High Similarity	NPC291049
0.8897	High Similarity	NPC473584
0.8897	High Similarity	NPC233267
0.8897	High Similarity	NPC475589
0.8881	High Similarity	NPC216538
0.8881	High Similarity	NPC311741
0.8881	High Similarity	NPC29577
0.8881	High Similarity	NPC234629
0.8881	High Similarity	NPC224714
0.8881	High Similarity	NPC273538
0.8881	High Similarity	NPC312789
0.8881	High Similarity	NPC271288
0.8881	High Similarity	NPC134621
0.8873	High Similarity	NPC214236
0.8873	High Similarity	NPC323884
0.8873	High Similarity	NPC299080
0.8873	High Similarity	NPC321629
0.8873	High Similarity	NPC11561
0.8873	High Similarity	NPC266725
0.8873	High Similarity	NPC217083
0.8873	High Similarity	NPC293852
0.8873	High Similarity	NPC78803
0.8873	High Similarity	NPC321148

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC183639 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	269
0.1-0.2	901
0.2-0.3	1706
0.3-0.4	2489
0.4-0.5	2074
0.5-0.6	1173
0.6-0.7	377
0.7-0.8	122
0.8-0.85	40
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8881	High Similarity	NPD4378	Clinical (unspecified phase)
0.8794	High Similarity	NPD2800	Approved
0.875	High Similarity	NPD7410	Clinical (unspecified phase)
0.8723	High Similarity	NPD970	Clinical (unspecified phase)
0.8662	High Similarity	NPD1243	Approved
0.8633	High Similarity	NPD6651	Approved
0.8621	High Similarity	NPD2532	Approved
0.8621	High Similarity	NPD2534	Approved
0.8621	High Similarity	NPD2533	Approved
0.8523	High Similarity	NPD7411	Suspended
0.8487	Intermediate Similarity	NPD7075	Discontinued
0.8411	Intermediate Similarity	NPD7819	Suspended
0.8411	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8392	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8392	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.838	Intermediate Similarity	NPD1510	Phase 2
0.8357	Intermediate Similarity	NPD1240	Approved
0.8355	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8345	Intermediate Similarity	NPD3750	Approved
0.8344	Intermediate Similarity	NPD6801	Discontinued
0.8333	Intermediate Similarity	NPD1549	Phase 2
0.8322	Intermediate Similarity	NPD2796	Approved
0.8299	Intermediate Similarity	NPD6799	Approved
0.8289	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD920	Approved
0.8252	Intermediate Similarity	NPD2799	Discontinued
0.8239	Intermediate Similarity	NPD1607	Approved
0.8231	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD4380	Phase 2
0.8182	Intermediate Similarity	NPD7768	Phase 2
0.8176	Intermediate Similarity	NPD1511	Approved
0.8169	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8169	Intermediate Similarity	NPD5124	Phase 1
0.8165	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8151	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD3749	Approved
0.8121	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD6599	Discontinued
0.8088	Intermediate Similarity	NPD422	Phase 1
0.8085	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8085	Intermediate Similarity	NPD2313	Discontinued
0.8069	Intermediate Similarity	NPD1551	Phase 2
0.8069	Intermediate Similarity	NPD2935	Discontinued
0.8067	Intermediate Similarity	NPD1512	Approved
0.8052	Intermediate Similarity	NPD2801	Approved
0.8029	Intermediate Similarity	NPD9717	Approved
0.8013	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3748	Approved
0.8	Intermediate Similarity	NPD3817	Phase 2
0.7987	Intermediate Similarity	NPD1934	Approved
0.7986	Intermediate Similarity	NPD1203	Approved
0.7973	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD3268	Approved
0.7925	Intermediate Similarity	NPD5710	Approved
0.7925	Intermediate Similarity	NPD5711	Approved
0.7914	Intermediate Similarity	NPD5953	Discontinued
0.7901	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD7473	Discontinued
0.7862	Intermediate Similarity	NPD6959	Discontinued
0.7857	Intermediate Similarity	NPD2797	Approved
0.7848	Intermediate Similarity	NPD919	Approved
0.7834	Intermediate Similarity	NPD3882	Suspended
0.7812	Intermediate Similarity	NPD6232	Discontinued
0.7792	Intermediate Similarity	NPD3226	Approved
0.7791	Intermediate Similarity	NPD7286	Phase 2
0.7778	Intermediate Similarity	NPD5403	Approved
0.7722	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD1296	Phase 2
0.7703	Intermediate Similarity	NPD6099	Approved
0.7703	Intermediate Similarity	NPD6100	Approved
0.7692	Intermediate Similarity	NPD6832	Phase 2
0.7651	Intermediate Similarity	NPD2346	Discontinued
0.7651	Intermediate Similarity	NPD2344	Approved
0.7647	Intermediate Similarity	NPD5401	Approved
0.7635	Intermediate Similarity	NPD4308	Phase 3
0.7622	Intermediate Similarity	NPD3818	Discontinued
0.7616	Intermediate Similarity	NPD4628	Phase 3
0.7607	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD6166	Phase 2
0.7606	Intermediate Similarity	NPD3267	Approved
0.7606	Intermediate Similarity	NPD3266	Approved
0.7586	Intermediate Similarity	NPD411	Approved
0.7578	Intermediate Similarity	NPD5494	Approved
0.7576	Intermediate Similarity	NPD7054	Approved
0.7576	Intermediate Similarity	NPD5844	Phase 1
0.7552	Intermediate Similarity	NPD2798	Approved
0.7551	Intermediate Similarity	NPD447	Suspended
0.7547	Intermediate Similarity	NPD5402	Approved
0.7545	Intermediate Similarity	NPD6559	Discontinued
0.7535	Intermediate Similarity	NPD3225	Approved
0.753	Intermediate Similarity	NPD7472	Approved
0.753	Intermediate Similarity	NPD7074	Phase 3
0.7518	Intermediate Similarity	NPD1608	Approved
0.7517	Intermediate Similarity	NPD7033	Discontinued
0.7517	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6797	Phase 2
0.7484	Intermediate Similarity	NPD1465	Phase 2
0.7466	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD2309	Approved
0.744	Intermediate Similarity	NPD7251	Discontinued
0.7434	Intermediate Similarity	NPD2654	Approved
0.7432	Intermediate Similarity	NPD230	Phase 1
0.741	Intermediate Similarity	NPD9545	Approved
0.7396	Intermediate Similarity	NPD7808	Phase 3
0.7391	Intermediate Similarity	NPD9493	Approved
0.7365	Intermediate Similarity	NPD943	Approved
0.7365	Intermediate Similarity	NPD4307	Phase 2
0.7358	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD7390	Discontinued
0.7347	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD4288	Approved
0.7329	Intermediate Similarity	NPD4908	Phase 1
0.7329	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1247	Approved
0.7315	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD1019	Discontinued
0.7305	Intermediate Similarity	NPD17	Approved
0.7303	Intermediate Similarity	NPD6002	Phase 3
0.7303	Intermediate Similarity	NPD6004	Phase 3
0.7303	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6005	Phase 3
0.7303	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4360	Phase 2
0.7273	Intermediate Similarity	NPD4363	Phase 3
0.7241	Intermediate Similarity	NPD4287	Approved
0.7241	Intermediate Similarity	NPD1164	Approved
0.7237	Intermediate Similarity	NPD5404	Approved
0.7237	Intermediate Similarity	NPD5406	Approved
0.7237	Intermediate Similarity	NPD5408	Approved
0.7237	Intermediate Similarity	NPD5405	Approved
0.7233	Intermediate Similarity	NPD7458	Discontinued
0.7232	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD4361	Phase 2
0.7222	Intermediate Similarity	NPD4749	Approved
0.7215	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD1610	Phase 2
0.7197	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6585	Discontinued
0.7169	Intermediate Similarity	NPD7229	Phase 3
0.7163	Intermediate Similarity	NPD1548	Phase 1
0.7161	Intermediate Similarity	NPD7003	Approved
0.7152	Intermediate Similarity	NPD5049	Phase 3
0.7143	Intermediate Similarity	NPD5890	Approved
0.7143	Intermediate Similarity	NPD5889	Approved
0.7126	Intermediate Similarity	NPD3926	Phase 2
0.7125	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD1729	Discontinued
0.7114	Intermediate Similarity	NPD3764	Approved
0.7113	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1652	Phase 2
0.7086	Intermediate Similarity	NPD6355	Discontinued
0.7086	Intermediate Similarity	NPD1933	Approved
0.7083	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2403	Approved
0.7047	Intermediate Similarity	NPD4625	Phase 3
0.7034	Intermediate Similarity	NPD1481	Phase 2
0.7025	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD4060	Phase 1
0.7013	Intermediate Similarity	NPD4476	Approved
0.7013	Intermediate Similarity	NPD4477	Approved
0.7006	Intermediate Similarity	NPD7199	Phase 2
0.7006	Intermediate Similarity	NPD2354	Approved
0.7	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6798	Discontinued
0.698	Remote Similarity	NPD2614	Approved
0.6966	Remote Similarity	NPD1535	Discovery
0.6966	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD8312	Approved
0.6954	Remote Similarity	NPD8313	Approved
0.6948	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD1778	Approved
0.6944	Remote Similarity	NPD4626	Approved
0.6939	Remote Similarity	NPD1283	Approved
0.6937	Remote Similarity	NPD6273	Approved
0.6936	Remote Similarity	NPD6104	Discontinued
0.6934	Remote Similarity	NPD74	Approved
0.6934	Remote Similarity	NPD9266	Approved
0.6929	Remote Similarity	NPD1241	Discontinued
0.6923	Remote Similarity	NPD1894	Discontinued
0.6923	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD9269	Phase 2
0.6918	Remote Similarity	NPD3972	Approved
0.6913	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD2296	Approved
0.689	Remote Similarity	NPD37	Approved
0.6886	Remote Similarity	NPD6234	Discontinued
0.6882	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD9268	Approved
0.6867	Remote Similarity	NPD4966	Approved
0.6867	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4967	Phase 2
0.6867	Remote Similarity	NPD4965	Approved

Structure

CID183639 OpenBabel06191715562D 27 28 0 0 0 0 0 0 0 0999 V2000 0.8660 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 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 12 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5489487
ChEMBL	CHEMBL1689183
ZINC

Physicochemical Properties

Molecular Weight:	372.19
ALogP:	1.2008
MLogP:	3.33
XLogP:	4.395
# Rotatable Bonds:	14
Polar Surface Area:	83.83
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	27

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