NPASS Natural Product

Natural Product: NPC131782

Natural Product ID:	NPC131782
Common Name:	(-)-Mammea B/Bb
IUPAC Name:	5,7-dihydroxy-8-[(2S)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)-4-propylchromen-2-one
Synonyms:	(-)-Mammea B/Bb
Molecular Formula:	C22H28O5
Standard InCHIKey:	FSOGIJPGPZWNGO-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3/t13-/m0/s1
Canonical SMILES:	CCCc1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)[C@H](CC)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	=	5040	nM	21214226
NPT2	Others	Unspecified		IC50	=	3250	nM	21214226
NPT396	Cell Line	T47D	Homo sapiens	IC50	=	3220	nM	21214226
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	6050	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 NPC131782 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	240
0.1-0.2	1112
0.2-0.3	2474
0.3-0.4	5280
0.4-0.5	8204
0.5-0.6	3059
0.6-0.7	4923
0.7-0.8	3725
0.8-0.85	1158
0.85-0.9	572
0.9-0.95	119
0.95-1	23

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC138047
1.0	High Similarity	NPC474624
0.9924	High Similarity	NPC183639
0.9924	High Similarity	NPC219584
0.9924	High Similarity	NPC470083
0.9924	High Similarity	NPC199458
0.985	High Similarity	NPC19476
0.985	High Similarity	NPC241975
0.9704	High Similarity	NPC470555
0.9632	High Similarity	NPC470556
0.963	High Similarity	NPC221173
0.9562	High Similarity	NPC470909
0.9562	High Similarity	NPC307895
0.9562	High Similarity	NPC87609
0.9562	High Similarity	NPC470296
0.9562	High Similarity	NPC470553
0.9562	High Similarity	NPC474939
0.9562	High Similarity	NPC112791
0.9562	High Similarity	NPC96216
0.9562	High Similarity	NPC188632
0.9562	High Similarity	NPC196459
0.9562	High Similarity	NPC94794
0.9556	High Similarity	NPC472343
0.9493	High Similarity	NPC133060
0.9493	High Similarity	NPC196137
0.9493	High Similarity	NPC178627
0.9493	High Similarity	NPC1886
0.9493	High Similarity	NPC470554
0.9493	High Similarity	NPC469935
0.9493	High Similarity	NPC288910
0.9493	High Similarity	NPC118059
0.9489	High Similarity	NPC294432
0.9489	High Similarity	NPC36181
0.9489	High Similarity	NPC112829
0.9424	High Similarity	NPC181388
0.9424	High Similarity	NPC470910
0.9424	High Similarity	NPC470322
0.9424	High Similarity	NPC154217
0.942	High Similarity	NPC184738
0.942	High Similarity	NPC33653
0.9403	High Similarity	NPC101752
0.9394	High Similarity	NPC185624
0.9389	High Similarity	NPC470987
0.9389	High Similarity	NPC21378
0.9357	High Similarity	NPC249942
0.9357	High Similarity	NPC297886
0.9348	High Similarity	NPC472344
0.9338	High Similarity	NPC470669
0.9338	High Similarity	NPC470668
0.9333	High Similarity	NPC470983
0.9333	High Similarity	NPC174999
0.9333	High Similarity	NPC470982
0.9323	High Similarity	NPC470988
0.9291	High Similarity	NPC469933
0.9291	High Similarity	NPC208303
0.9291	High Similarity	NPC161864
0.9286	High Similarity	NPC57470
0.9265	High Similarity	NPC332594
0.9254	High Similarity	NPC470984
0.9254	High Similarity	NPC93756
0.9254	High Similarity	NPC108113
0.9225	High Similarity	NPC19238
0.9225	High Similarity	NPC469932
0.922	High Similarity	NPC140120
0.922	High Similarity	NPC285748
0.922	High Similarity	NPC180477
0.922	High Similarity	NPC177995
0.922	High Similarity	NPC474108
0.9214	High Similarity	NPC71184
0.9214	High Similarity	NPC206212
0.9214	High Similarity	NPC469953
0.9203	High Similarity	NPC307990
0.9203	High Similarity	NPC16455
0.9197	High Similarity	NPC470672
0.9197	High Similarity	NPC470671
0.9197	High Similarity	NPC474504
0.9197	High Similarity	NPC131130
0.9197	High Similarity	NPC474487
0.9191	High Similarity	NPC268081
0.9191	High Similarity	NPC156910
0.9185	High Similarity	NPC125920
0.9179	High Similarity	NPC10971
0.9161	High Similarity	NPC470908
0.9161	High Similarity	NPC474735
0.9161	High Similarity	NPC327059
0.9161	High Similarity	NPC321387
0.9137	High Similarity	NPC282300
0.913	High Similarity	NPC240305
0.913	High Similarity	NPC303633
0.913	High Similarity	NPC96565
0.913	High Similarity	NPC220062
0.913	High Similarity	NPC473209
0.913	High Similarity	NPC217186
0.913	High Similarity	NPC23257
0.913	High Similarity	NPC216978
0.913	High Similarity	NPC139554
0.913	High Similarity	NPC53181
0.913	High Similarity	NPC301217
0.913	High Similarity	NPC55018
0.9124	High Similarity	NPC253616
0.9124	High Similarity	NPC38153
0.9118	High Similarity	NPC60667
0.9097	High Similarity	NPC290671
0.9091	High Similarity	NPC164205
0.9091	High Similarity	NPC104236
0.9071	High Similarity	NPC204469
0.9065	High Similarity	NPC159275
0.9065	High Similarity	NPC172986
0.9065	High Similarity	NPC471587
0.9065	High Similarity	NPC241100
0.9065	High Similarity	NPC270883
0.9065	High Similarity	NPC261227
0.9065	High Similarity	NPC477272
0.9058	High Similarity	NPC201395
0.9058	High Similarity	NPC248995
0.9058	High Similarity	NPC36414
0.9058	High Similarity	NPC254168
0.9058	High Similarity	NPC54820
0.9058	High Similarity	NPC268178
0.9058	High Similarity	NPC272844
0.9058	High Similarity	NPC180501
0.9051	High Similarity	NPC470989
0.9051	High Similarity	NPC470985
0.9044	High Similarity	NPC236974
0.9044	High Similarity	NPC144027
0.9037	High Similarity	NPC25937
0.9037	High Similarity	NPC285054
0.9037	High Similarity	NPC15834
0.9037	High Similarity	NPC215875
0.903	High Similarity	NPC270369
0.903	High Similarity	NPC5515
0.9028	High Similarity	NPC151973
0.9028	High Similarity	NPC158866
0.9	High Similarity	NPC147688
0.9	High Similarity	NPC316560
0.9	High Similarity	NPC156590
0.9	High Similarity	NPC205006
0.9	High Similarity	NPC316911
0.9	High Similarity	NPC201820
0.9	High Similarity	NPC110969
0.9	High Similarity	NPC64908
0.9	High Similarity	NPC118840
0.8993	High Similarity	NPC18260
0.8993	High Similarity	NPC472515
0.8993	High Similarity	NPC78913
0.8978	High Similarity	NPC151113
0.8971	High Similarity	NPC16197
0.8966	High Similarity	NPC312549
0.8966	High Similarity	NPC209142
0.8963	High Similarity	NPC475589
0.8963	High Similarity	NPC31872
0.8963	High Similarity	NPC473584
0.8944	High Similarity	NPC326500
0.8936	High Similarity	NPC11561
0.8936	High Similarity	NPC321629
0.8936	High Similarity	NPC293852
0.8936	High Similarity	NPC78803
0.8936	High Similarity	NPC214236
0.8936	High Similarity	NPC299080
0.8936	High Similarity	NPC62840
0.8936	High Similarity	NPC217083
0.8936	High Similarity	NPC321148
0.8936	High Similarity	NPC226636
0.8936	High Similarity	NPC326193
0.8936	High Similarity	NPC323884
0.8936	High Similarity	NPC59739
0.8936	High Similarity	NPC200694
0.8936	High Similarity	NPC266725
0.8929	High Similarity	NPC235239
0.8929	High Similarity	NPC150522
0.8929	High Similarity	NPC475680
0.8929	High Similarity	NPC69769
0.8929	High Similarity	NPC305355
0.8913	High Similarity	NPC187826
0.8913	High Similarity	NPC13408
0.8913	High Similarity	NPC470398
0.8913	High Similarity	NPC470397
0.8912	High Similarity	NPC469934
0.8905	High Similarity	NPC103842
0.8897	High Similarity	NPC180351
0.8897	High Similarity	NPC203817
0.8889	High Similarity	NPC250057
0.8889	High Similarity	NPC105415
0.8889	High Similarity	NPC324482
0.8889	High Similarity	NPC37139
0.8881	High Similarity	NPC153758
0.8881	High Similarity	NPC329678
0.8881	High Similarity	NPC474161
0.8881	High Similarity	NPC476088
0.8873	High Similarity	NPC38219
0.8873	High Similarity	NPC158874
0.8873	High Similarity	NPC9117
0.8873	High Similarity	NPC125894
0.8873	High Similarity	NPC85162
0.8873	High Similarity	NPC190637
0.8873	High Similarity	NPC18886
0.8873	High Similarity	NPC11700
0.8873	High Similarity	NPC77794
0.8873	High Similarity	NPC278249
0.8873	High Similarity	NPC24821

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC131782 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	894
0.2-0.3	1700
0.3-0.4	2523
0.4-0.5	2083
0.5-0.6	1158
0.6-0.7	371
0.7-0.8	117
0.8-0.85	38
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8811	High Similarity	NPD4378	Clinical (unspecified phase)
0.8811	High Similarity	NPD7410	Clinical (unspecified phase)
0.8723	High Similarity	NPD2800	Approved
0.8696	High Similarity	NPD6651	Approved
0.8652	High Similarity	NPD970	Clinical (unspecified phase)
0.8592	High Similarity	NPD1243	Approved
0.8581	High Similarity	NPD7411	Suspended
0.8552	High Similarity	NPD2533	Approved
0.8552	High Similarity	NPD2534	Approved
0.8552	High Similarity	NPD2532	Approved
0.8451	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8451	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD7075	Discontinued
0.8417	Intermediate Similarity	NPD1240	Approved
0.84	Intermediate Similarity	NPD6801	Discontinued
0.8392	Intermediate Similarity	NPD1549	Phase 2
0.8356	Intermediate Similarity	NPD6799	Approved
0.8344	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD7819	Suspended
0.831	Intermediate Similarity	NPD1510	Phase 2
0.8298	Intermediate Similarity	NPD1607	Approved
0.8289	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD3750	Approved
0.8252	Intermediate Similarity	NPD2796	Approved
0.8227	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8227	Intermediate Similarity	NPD5124	Phase 1
0.8224	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD920	Approved
0.8182	Intermediate Similarity	NPD2799	Discontinued
0.8163	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD422	Phase 1
0.8146	Intermediate Similarity	NPD4380	Phase 2
0.8146	Intermediate Similarity	NPD6599	Discontinued
0.8143	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD7768	Phase 2
0.8108	Intermediate Similarity	NPD1511	Approved
0.8101	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8088	Intermediate Similarity	NPD9717	Approved
0.8065	Intermediate Similarity	NPD3749	Approved
0.8054	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD1203	Approved
0.8027	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD2313	Discontinued
0.8014	Intermediate Similarity	NPD3268	Approved
0.8	Intermediate Similarity	NPD2935	Discontinued
0.8	Intermediate Similarity	NPD1551	Phase 2
0.8	Intermediate Similarity	NPD1512	Approved
0.7987	Intermediate Similarity	NPD2801	Approved
0.7949	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD3817	Phase 2
0.7931	Intermediate Similarity	NPD3748	Approved
0.7922	Intermediate Similarity	NPD1934	Approved
0.7914	Intermediate Similarity	NPD2797	Approved
0.7905	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD5710	Approved
0.7862	Intermediate Similarity	NPD5711	Approved
0.7853	Intermediate Similarity	NPD5953	Discontinued
0.784	Intermediate Similarity	NPD7286	Phase 2
0.784	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD5403	Approved
0.7826	Intermediate Similarity	NPD7473	Discontinued
0.7799	Intermediate Similarity	NPD6959	Discontinued
0.7785	Intermediate Similarity	NPD919	Approved
0.7771	Intermediate Similarity	NPD3882	Suspended
0.7762	Intermediate Similarity	NPD1296	Phase 2
0.775	Intermediate Similarity	NPD6232	Discontinued
0.7746	Intermediate Similarity	NPD6832	Phase 2
0.7727	Intermediate Similarity	NPD3226	Approved
0.7697	Intermediate Similarity	NPD5401	Approved
0.766	Intermediate Similarity	NPD3266	Approved
0.766	Intermediate Similarity	NPD3267	Approved
0.7658	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD6100	Approved
0.7635	Intermediate Similarity	NPD6099	Approved
0.7589	Intermediate Similarity	NPD3225	Approved
0.7584	Intermediate Similarity	NPD2346	Discontinued
0.7584	Intermediate Similarity	NPD2344	Approved
0.7568	Intermediate Similarity	NPD7033	Discontinued
0.7568	Intermediate Similarity	NPD4308	Phase 3
0.7561	Intermediate Similarity	NPD3818	Discontinued
0.755	Intermediate Similarity	NPD4628	Phase 3
0.7546	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD6166	Phase 2
0.7517	Intermediate Similarity	NPD411	Approved
0.7516	Intermediate Similarity	NPD5494	Approved
0.7515	Intermediate Similarity	NPD7054	Approved
0.7515	Intermediate Similarity	NPD5844	Phase 1
0.7485	Intermediate Similarity	NPD6559	Discontinued
0.7484	Intermediate Similarity	NPD5402	Approved
0.7483	Intermediate Similarity	NPD447	Suspended
0.7483	Intermediate Similarity	NPD2654	Approved
0.7483	Intermediate Similarity	NPD2798	Approved
0.747	Intermediate Similarity	NPD7472	Approved
0.747	Intermediate Similarity	NPD7074	Phase 3
0.7464	Intermediate Similarity	NPD9545	Approved
0.745	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD1608	Approved
0.7445	Intermediate Similarity	NPD9493	Approved
0.744	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD6797	Phase 2
0.7421	Intermediate Similarity	NPD1465	Phase 2
0.7405	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD2309	Approved
0.7381	Intermediate Similarity	NPD7251	Discontinued
0.7379	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD230	Phase 1
0.7361	Intermediate Similarity	NPD1019	Discontinued
0.7337	Intermediate Similarity	NPD7808	Phase 3
0.733	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD4307	Phase 2
0.7297	Intermediate Similarity	NPD943	Approved
0.729	Intermediate Similarity	NPD7390	Discontinued
0.7279	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4288	Approved
0.726	Intermediate Similarity	NPD4908	Phase 1
0.7256	Intermediate Similarity	NPD1247	Approved
0.7248	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6002	Phase 3
0.7237	Intermediate Similarity	NPD6005	Phase 3
0.7237	Intermediate Similarity	NPD6004	Phase 3
0.7237	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD17	Approved
0.7233	Intermediate Similarity	NPD6585	Discontinued
0.7219	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD4360	Phase 2
0.7216	Intermediate Similarity	NPD4363	Phase 3
0.7214	Intermediate Similarity	NPD1548	Phase 1
0.7197	Intermediate Similarity	NPD5049	Phase 3
0.7188	Intermediate Similarity	NPD5889	Approved
0.7188	Intermediate Similarity	NPD5890	Approved
0.7184	Intermediate Similarity	NPD4287	Approved
0.7175	Intermediate Similarity	NPD4361	Phase 2
0.7175	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD1164	Approved
0.7171	Intermediate Similarity	NPD5408	Approved
0.7171	Intermediate Similarity	NPD5406	Approved
0.7171	Intermediate Similarity	NPD5404	Approved
0.7171	Intermediate Similarity	NPD5405	Approved
0.717	Intermediate Similarity	NPD7458	Discontinued
0.7163	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD1729	Discontinued
0.7153	Intermediate Similarity	NPD4749	Approved
0.7152	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1652	Phase 2
0.7134	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1610	Phase 2
0.7133	Intermediate Similarity	NPD1933	Approved
0.7133	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7229	Phase 3
0.7097	Intermediate Similarity	NPD7003	Approved
0.7083	Intermediate Similarity	NPD1481	Phase 2
0.7066	Intermediate Similarity	NPD3926	Phase 2
0.7063	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2354	Approved
0.7047	Intermediate Similarity	NPD6798	Discontinued
0.7047	Intermediate Similarity	NPD3764	Approved
0.7024	Intermediate Similarity	NPD2403	Approved
0.702	Intermediate Similarity	NPD6355	Discontinued
0.7014	Intermediate Similarity	NPD1535	Discovery
0.6985	Remote Similarity	NPD74	Approved
0.6985	Remote Similarity	NPD9266	Approved
0.698	Remote Similarity	NPD4625	Phase 3
0.6978	Remote Similarity	NPD1241	Discontinued
0.6977	Remote Similarity	NPD6104	Discontinued
0.6972	Remote Similarity	NPD1894	Discontinued
0.6966	Remote Similarity	NPD3972	Approved
0.6962	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD4060	Phase 1
0.6948	Remote Similarity	NPD4476	Approved
0.6948	Remote Similarity	NPD4477	Approved
0.6946	Remote Similarity	NPD7199	Phase 2
0.6941	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD2614	Approved
0.6912	Remote Similarity	NPD9264	Approved
0.6912	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD9263	Approved
0.6912	Remote Similarity	NPD9267	Approved
0.691	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD5535	Approved
0.6903	Remote Similarity	NPD2353	Approved
0.6903	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD8313	Approved
0.6897	Remote Similarity	NPD8312	Approved
0.6883	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6273	Approved
0.6875	Remote Similarity	NPD1778	Approved
0.6875	Remote Similarity	NPD4626	Approved
0.6871	Remote Similarity	NPD1283	Approved
0.6864	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD9269	Phase 2
0.6848	Remote Similarity	NPD2296	Approved
0.6846	Remote Similarity	NPD1530	Clinical (unspecified phase)

Structure

CID131782 OpenBabel06191715492D 27 28 0 0 1 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 0.0000 3.0000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -0.8660 2.5000 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 -5.1962 -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 1 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 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 1.0000 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 1.7321 -0.0000 0.0000 O 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 -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 7 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 13 5 1 6 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 2 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	53320112
ChEMBL	CHEMBL1689184
ZINC

Physicochemical Properties

Molecular Weight:	372.19
ALogP:	0.6512
MLogP:	3.33
XLogP:	4.18
# 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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