NPASS Natural Product

Natural Product: NPC469933

Natural Product ID:	NPC469933
Common Name:	Mesuagenin B
IUPAC Name:	5-hydroxy-2-methyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one
Synonyms:
Molecular Formula:	C30H32O5
Standard InCHIKey:	GEYVIFNRNUBPHZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)21-14-16-30(5,15-10-11-18(2)3)35-28(21)24-22(17-23(31)34-29(24)25)20-12-8-7-9-13-20/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3
Canonical SMILES:	CCC(C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)CCC=C(C)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
NPO4756	Mesua elegans	Species	Calophyllaceae	Eukaryota				PMID[20943395]

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
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	IC50	=	700	nM	PubChem BioAssay data set

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 NPC469933 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	273
0.1-0.2	1211
0.2-0.3	2242
0.3-0.4	5297
0.4-0.5	8014
0.5-0.6	2903
0.6-0.7	4748
0.7-0.8	3736
0.8-0.85	1485
0.85-0.9	767
0.9-0.95	177
0.95-1	36

Similarity Score	Similarity Level	Natural Product ID
0.993	High Similarity	NPC469932
0.9929	High Similarity	NPC249942
0.9929	High Similarity	NPC297886
0.9859	High Similarity	NPC208303
0.9859	High Similarity	NPC161864
0.9858	High Similarity	NPC57470
0.9789	High Similarity	NPC180477
0.9787	High Similarity	NPC178627
0.9787	High Similarity	NPC469935
0.9718	High Similarity	NPC181388
0.9716	High Similarity	NPC87609
0.9716	High Similarity	NPC470296
0.9716	High Similarity	NPC112791
0.9716	High Similarity	NPC196459
0.9716	High Similarity	NPC188632
0.9716	High Similarity	NPC94794
0.965	High Similarity	NPC140120
0.9648	High Similarity	NPC1886
0.9648	High Similarity	NPC196137
0.9645	High Similarity	NPC36181
0.9586	High Similarity	NPC151973
0.958	High Similarity	NPC154217
0.958	High Similarity	NPC470322
0.9574	High Similarity	NPC470555
0.9517	High Similarity	NPC164205
0.9517	High Similarity	NPC104236
0.9517	High Similarity	NPC19238
0.951	High Similarity	NPC469953
0.9507	High Similarity	NPC62840
0.9507	High Similarity	NPC293852
0.9507	High Similarity	NPC59739
0.9507	High Similarity	NPC299080
0.9507	High Similarity	NPC78803
0.9507	High Similarity	NPC217083
0.9507	High Similarity	NPC214236
0.9504	High Similarity	NPC221173
0.9433	High Similarity	NPC472343
0.9362	High Similarity	NPC470083
0.9362	High Similarity	NPC219584
0.9329	High Similarity	NPC469934
0.932	High Similarity	NPC474735
0.931	High Similarity	NPC474161
0.931	High Similarity	NPC220418
0.931	High Similarity	NPC476088
0.9306	High Similarity	NPC38219
0.9306	High Similarity	NPC219915
0.9301	High Similarity	NPC64908
0.9301	High Similarity	NPC282300
0.9301	High Similarity	NPC118840
0.9301	High Similarity	NPC156590
0.9301	High Similarity	NPC205006
0.9301	High Similarity	NPC147688
0.9296	High Similarity	NPC301217
0.9296	High Similarity	NPC303633
0.9296	High Similarity	NPC96565
0.9296	High Similarity	NPC216978
0.9296	High Similarity	NPC241975
0.9296	High Similarity	NPC19476
0.9296	High Similarity	NPC473209
0.9296	High Similarity	NPC53181
0.9296	High Similarity	NPC55018
0.9296	High Similarity	NPC220062
0.9296	High Similarity	NPC217186
0.9291	High Similarity	NPC138047
0.9291	High Similarity	NPC131782
0.9291	High Similarity	NPC474624
0.9257	High Similarity	NPC209142
0.9257	High Similarity	NPC290671
0.9257	High Similarity	NPC312549
0.9247	High Similarity	NPC237635
0.9247	High Similarity	NPC79469
0.9247	High Similarity	NPC283234
0.9247	High Similarity	NPC14001
0.9247	High Similarity	NPC201731
0.9247	High Similarity	NPC166757
0.9247	High Similarity	NPC218300
0.9247	High Similarity	NPC282335
0.9247	High Similarity	NPC104406
0.9247	High Similarity	NPC97716
0.9247	High Similarity	NPC24673
0.9241	High Similarity	NPC319752
0.9241	High Similarity	NPC278175
0.9241	High Similarity	NPC257236
0.9236	High Similarity	NPC226636
0.9236	High Similarity	NPC11561
0.9231	High Similarity	NPC305355
0.9231	High Similarity	NPC475680
0.9231	High Similarity	NPC270883
0.9231	High Similarity	NPC150522
0.9231	High Similarity	NPC235239
0.9231	High Similarity	NPC241100
0.9231	High Similarity	NPC159275
0.9231	High Similarity	NPC172986
0.9231	High Similarity	NPC261227
0.9225	High Similarity	NPC470669
0.9225	High Similarity	NPC470668
0.9225	High Similarity	NPC183639
0.9225	High Similarity	NPC201395
0.9225	High Similarity	NPC199458
0.9189	High Similarity	NPC188403
0.9189	High Similarity	NPC471984
0.9184	High Similarity	NPC266572
0.9184	High Similarity	NPC321623
0.9184	High Similarity	NPC189087
0.9184	High Similarity	NPC132592
0.9184	High Similarity	NPC244407
0.9184	High Similarity	NPC161191
0.9184	High Similarity	NPC160821
0.9184	High Similarity	NPC6511
0.9178	High Similarity	NPC88964
0.9178	High Similarity	NPC54577
0.9178	High Similarity	NPC127059
0.9178	High Similarity	NPC246948
0.9178	High Similarity	NPC142405
0.9178	High Similarity	NPC67805
0.9178	High Similarity	NPC470647
0.9178	High Similarity	NPC176229
0.9178	High Similarity	NPC267375
0.9178	High Similarity	NPC195621
0.9178	High Similarity	NPC111786
0.9178	High Similarity	NPC329678
0.9178	High Similarity	NPC301276
0.9178	High Similarity	NPC214774
0.9178	High Similarity	NPC475052
0.9178	High Similarity	NPC20488
0.9178	High Similarity	NPC312973
0.9178	High Similarity	NPC83357
0.9178	High Similarity	NPC285630
0.9167	High Similarity	NPC103362
0.9167	High Similarity	NPC110969
0.9167	High Similarity	NPC14871
0.9161	High Similarity	NPC240305
0.9161	High Similarity	NPC18260
0.9161	High Similarity	NPC78913
0.9161	High Similarity	NPC170812
0.9161	High Similarity	NPC470986
0.9139	High Similarity	NPC469936
0.9139	High Similarity	NPC129053
0.9139	High Similarity	NPC474609
0.9139	High Similarity	NPC109967
0.9139	High Similarity	NPC321372
0.9139	High Similarity	NPC475797
0.9139	High Similarity	NPC474738
0.9139	High Similarity	NPC78554
0.9122	High Similarity	NPC5173
0.9116	High Similarity	NPC23728
0.9116	High Similarity	NPC296998
0.9116	High Similarity	NPC285748
0.9116	High Similarity	NPC110303
0.9116	High Similarity	NPC473077
0.911	High Similarity	NPC326500
0.911	High Similarity	NPC131568
0.911	High Similarity	NPC131579
0.911	High Similarity	NPC311741
0.911	High Similarity	NPC473014
0.911	High Similarity	NPC235217
0.911	High Similarity	NPC234629
0.9103	High Similarity	NPC266725
0.9103	High Similarity	NPC144499
0.9103	High Similarity	NPC200694
0.9097	High Similarity	NPC471587
0.9097	High Similarity	NPC69769
0.9091	High Similarity	NPC17848
0.9091	High Similarity	NPC248995
0.9091	High Similarity	NPC71903
0.9091	High Similarity	NPC254168
0.9091	High Similarity	NPC272844
0.9085	High Similarity	NPC13408
0.9073	High Similarity	NPC279218
0.9073	High Similarity	NPC108937
0.9067	High Similarity	NPC45934
0.906	High Similarity	NPC471115
0.906	High Similarity	NPC29777
0.9054	High Similarity	NPC296869
0.9048	High Similarity	NPC124729
0.9048	High Similarity	NPC153758
0.9048	High Similarity	NPC477955
0.9041	High Similarity	NPC125894
0.9041	High Similarity	NPC316816
0.9041	High Similarity	NPC77794
0.9041	High Similarity	NPC278249
0.9041	High Similarity	NPC190637
0.9041	High Similarity	NPC212932
0.9041	High Similarity	NPC166138
0.9041	High Similarity	NPC107177
0.9041	High Similarity	NPC18585
0.9041	High Similarity	NPC478086
0.9041	High Similarity	NPC106985
0.9041	High Similarity	NPC9117
0.9041	High Similarity	NPC185276
0.9041	High Similarity	NPC293053
0.9041	High Similarity	NPC470553
0.9041	High Similarity	NPC223812
0.9041	High Similarity	NPC24821
0.9041	High Similarity	NPC214166
0.9041	High Similarity	NPC11700
0.9041	High Similarity	NPC85162
0.9041	High Similarity	NPC81697
0.9041	High Similarity	NPC307895
0.9034	High Similarity	NPC201820

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469933 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	302
0.1-0.2	893
0.2-0.3	1410
0.3-0.4	2455
0.4-0.5	2185
0.5-0.6	1289
0.6-0.7	429
0.7-0.8	141
0.8-0.85	44
0.85-0.9	12
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9241	High Similarity	NPD7410	Clinical (unspecified phase)
0.898	High Similarity	NPD4378	Clinical (unspecified phase)
0.8874	High Similarity	NPD7411	Suspended
0.871	High Similarity	NPD7075	Discontinued
0.8701	High Similarity	NPD8443	Clinical (unspecified phase)
0.8636	High Similarity	NPD7096	Clinical (unspecified phase)
0.8636	High Similarity	NPD7819	Suspended
0.863	High Similarity	NPD1550	Clinical (unspecified phase)
0.863	High Similarity	NPD1552	Clinical (unspecified phase)
0.8581	High Similarity	NPD3750	Approved
0.8571	High Similarity	NPD6801	Discontinued
0.8571	High Similarity	NPD1549	Phase 2
0.8526	High Similarity	NPD7768	Phase 2
0.8493	Intermediate Similarity	NPD1510	Phase 2
0.8472	Intermediate Similarity	NPD1240	Approved
0.8471	Intermediate Similarity	NPD3749	Approved
0.8442	Intermediate Similarity	NPD4380	Phase 2
0.8435	Intermediate Similarity	NPD2796	Approved
0.8411	Intermediate Similarity	NPD6799	Approved
0.8397	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD1243	Approved
0.8389	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8356	Intermediate Similarity	NPD1607	Approved
0.8333	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8289	Intermediate Similarity	NPD1511	Approved
0.8288	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8288	Intermediate Similarity	NPD5124	Phase 1
0.8247	Intermediate Similarity	NPD5403	Approved
0.8243	Intermediate Similarity	NPD3748	Approved
0.8243	Intermediate Similarity	NPD2799	Discontinued
0.8239	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8231	Intermediate Similarity	NPD6651	Approved
0.8207	Intermediate Similarity	NPD3268	Approved
0.8207	Intermediate Similarity	NPD2313	Discontinued
0.8205	Intermediate Similarity	NPD6599	Discontinued
0.8182	Intermediate Similarity	NPD1512	Approved
0.8165	Intermediate Similarity	NPD2801	Approved
0.8146	Intermediate Similarity	NPD2800	Approved
0.8129	Intermediate Similarity	NPD920	Approved
0.8117	Intermediate Similarity	NPD5401	Approved
0.8113	Intermediate Similarity	NPD3817	Phase 2
0.8112	Intermediate Similarity	NPD1203	Approved
0.8112	Intermediate Similarity	NPD2797	Approved
0.811	Intermediate Similarity	NPD7473	Discontinued
0.8105	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD1934	Approved
0.8067	Intermediate Similarity	NPD1551	Phase 2
0.8067	Intermediate Similarity	NPD2935	Discontinued
0.8042	Intermediate Similarity	NPD3225	Approved
0.8012	Intermediate Similarity	NPD7286	Phase 2
0.8	Intermediate Similarity	NPD2533	Approved
0.8	Intermediate Similarity	NPD2534	Approved
0.8	Intermediate Similarity	NPD2532	Approved
0.8	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD6959	Discontinued
0.7974	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD422	Phase 1
0.7945	Intermediate Similarity	NPD6832	Phase 2
0.7927	Intermediate Similarity	NPD6232	Discontinued
0.7917	Intermediate Similarity	NPD5953	Discontinued
0.7911	Intermediate Similarity	NPD3226	Approved
0.7904	Intermediate Similarity	NPD7054	Approved
0.7902	Intermediate Similarity	NPD9717	Approved
0.7888	Intermediate Similarity	NPD5402	Approved
0.7881	Intermediate Similarity	NPD7033	Discontinued
0.7881	Intermediate Similarity	NPD4308	Phase 3
0.7862	Intermediate Similarity	NPD3266	Approved
0.7862	Intermediate Similarity	NPD3267	Approved
0.7857	Intermediate Similarity	NPD7074	Phase 3
0.7857	Intermediate Similarity	NPD7472	Approved
0.7857	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD3882	Suspended
0.784	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD6166	Phase 2
0.7831	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD6099	Approved
0.7829	Intermediate Similarity	NPD6100	Approved
0.7824	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD5494	Approved
0.7798	Intermediate Similarity	NPD5844	Phase 1
0.7778	Intermediate Similarity	NPD2346	Discontinued
0.7765	Intermediate Similarity	NPD7251	Discontinued
0.7744	Intermediate Similarity	NPD919	Approved
0.7738	Intermediate Similarity	NPD3818	Discontinued
0.7719	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD7808	Phase 3
0.7718	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD6797	Phase 2
0.7702	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD2798	Approved
0.7662	Intermediate Similarity	NPD2344	Approved
0.7661	Intermediate Similarity	NPD6559	Discontinued
0.764	Intermediate Similarity	NPD6585	Discontinued
0.7628	Intermediate Similarity	NPD4628	Phase 3
0.7616	Intermediate Similarity	NPD4307	Phase 2
0.7607	Intermediate Similarity	NPD1465	Phase 2
0.76	Intermediate Similarity	NPD1296	Phase 2
0.7584	Intermediate Similarity	NPD4908	Phase 1
0.7578	Intermediate Similarity	NPD7458	Discontinued
0.7561	Intermediate Similarity	NPD4288	Approved
0.7557	Intermediate Similarity	NPD4287	Approved
0.7534	Intermediate Similarity	NPD1608	Approved
0.7532	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD4360	Phase 2
0.7486	Intermediate Similarity	NPD4363	Phase 3
0.7485	Intermediate Similarity	NPD5890	Approved
0.7485	Intermediate Similarity	NPD5889	Approved
0.7484	Intermediate Similarity	NPD5404	Approved
0.7484	Intermediate Similarity	NPD5405	Approved
0.7484	Intermediate Similarity	NPD5408	Approved
0.7484	Intermediate Similarity	NPD5406	Approved
0.7484	Intermediate Similarity	NPD7390	Discontinued
0.7468	Intermediate Similarity	NPD2309	Approved
0.7438	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD1548	Phase 1
0.7412	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD7003	Approved
0.7399	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD7229	Phase 3
0.7396	Intermediate Similarity	NPD5711	Approved
0.7396	Intermediate Similarity	NPD5710	Approved
0.7391	Intermediate Similarity	NPD5049	Phase 3
0.7386	Intermediate Similarity	NPD943	Approved
0.7374	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD411	Approved
0.7368	Intermediate Similarity	NPD3764	Approved
0.7362	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD4361	Phase 2
0.7347	Intermediate Similarity	NPD1610	Phase 2
0.7347	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD1933	Approved
0.7338	Intermediate Similarity	NPD447	Suspended
0.7338	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD17	Approved
0.7325	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD9545	Approved
0.7303	Intermediate Similarity	NPD4625	Phase 3
0.7292	Intermediate Similarity	NPD9493	Approved
0.7273	Intermediate Similarity	NPD8312	Approved
0.7273	Intermediate Similarity	NPD8313	Approved
0.7267	Intermediate Similarity	NPD1164	Approved
0.7255	Intermediate Similarity	NPD6798	Discontinued
0.725	Intermediate Similarity	NPD2354	Approved
0.7237	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD1247	Approved
0.7234	Intermediate Similarity	NPD7584	Approved
0.7233	Intermediate Similarity	NPD2654	Approved
0.7226	Intermediate Similarity	NPD6355	Discontinued
0.7219	Intermediate Similarity	NPD1019	Discontinued
0.7181	Intermediate Similarity	NPD1481	Phase 2
0.7178	Intermediate Similarity	NPD6273	Approved
0.7167	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD8434	Phase 2
0.7151	Intermediate Similarity	NPD3926	Phase 2
0.7143	Intermediate Similarity	NPD1729	Discontinued
0.7135	Intermediate Similarity	NPD7199	Phase 2
0.7133	Intermediate Similarity	NPD4749	Approved
0.7133	Intermediate Similarity	NPD5535	Approved
0.7126	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD1652	Phase 2
0.7115	Intermediate Similarity	NPD230	Phase 1
0.7114	Intermediate Similarity	NPD1535	Discovery
0.7107	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6005	Phase 3
0.7107	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD2353	Approved
0.7107	Intermediate Similarity	NPD6004	Phase 3
0.7107	Intermediate Similarity	NPD6002	Phase 3
0.7105	Intermediate Similarity	NPD7585	Approved
0.7083	Intermediate Similarity	NPD8455	Phase 2
0.7075	Intermediate Similarity	NPD1894	Discontinued
0.7067	Intermediate Similarity	NPD3972	Approved
0.7056	Intermediate Similarity	NPD8150	Discontinued
0.7053	Intermediate Similarity	NPD7583	Approved
0.7052	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD4060	Phase 1
0.7044	Intermediate Similarity	NPD4477	Approved
0.7044	Intermediate Similarity	NPD4476	Approved
0.7037	Intermediate Similarity	NPD3887	Approved
0.7032	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD7177	Discontinued
0.7029	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD7097	Phase 1
0.7024	Intermediate Similarity	NPD7577	Discontinued
0.7013	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6502	Phase 2
0.7005	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1201	Approved
0.6995	Remote Similarity	NPD7783	Phase 2
0.6995	Remote Similarity	NPD7782	Clinical (unspecified phase)

Structure

NPC469933 OpenBabel07101719152D 35 38 0 0 1 0 0 0 0 0999 V2000 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 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 2.5981 0.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 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 2.0000 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 1.0000 -1.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 3 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 -0.0000 2.0000 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 1.5000 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 -3.4641 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -1.7321 3.0000 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 18 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 30 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 23 31 2 0 0 0 0 23 34 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13917758
ChEMBL	CHEMBL1277588
ZINC

Physicochemical Properties

Molecular Weight:	472.22
ALogP:	1.9441
MLogP:	4.21
XLogP:	7.961
# Rotatable Bonds:	13
Polar Surface Area:	72.83
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	35

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