NPASS Natural Product

Natural Product: NPC469932

Natural Product ID:	NPC469932
Common Name:	Mesuagenin A
IUPAC Name:	5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one
Synonyms:
Molecular Formula:	C30H32O5
Standard InCHIKey:	STYQYOHXCPHKKX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C30H32O5/c1-18(2)10-9-14-30(5)15-13-21-27(33)26(23(31)16-19(3)4)29-25(28(21)35-30)22(17-24(32)34-29)20-11-7-6-8-12-20/h6-8,10-13,15,17,19,33H,9,14,16H2,1-5H3
Canonical SMILES:	CC(CC(=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	=	1060	nM	20542692

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 NPC469932 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	274
0.1-0.2	1224
0.2-0.3	2167
0.3-0.4	5126
0.4-0.5	8056
0.5-0.6	2991
0.6-0.7	4544
0.7-0.8	3852
0.8-0.85	1610
0.85-0.9	826
0.9-0.95	195
0.95-1	24

Similarity Score	Similarity Level	Natural Product ID
0.993	High Similarity	NPC208303
0.993	High Similarity	NPC161864
0.993	High Similarity	NPC469933
0.9859	High Similarity	NPC249942
0.9859	High Similarity	NPC297886
0.9789	High Similarity	NPC57470
0.9789	High Similarity	NPC181388
0.972	High Similarity	NPC140120
0.972	High Similarity	NPC180477
0.9718	High Similarity	NPC178627
0.9718	High Similarity	NPC1886
0.9718	High Similarity	NPC469935
0.9718	High Similarity	NPC196137
0.965	High Similarity	NPC470322
0.965	High Similarity	NPC154217
0.9648	High Similarity	NPC188632
0.9648	High Similarity	NPC112791
0.9648	High Similarity	NPC87609
0.9648	High Similarity	NPC94794
0.9648	High Similarity	NPC470296
0.9648	High Similarity	NPC196459
0.9577	High Similarity	NPC36181
0.9521	High Similarity	NPC151973
0.9507	High Similarity	NPC470555
0.9452	High Similarity	NPC19238
0.9452	High Similarity	NPC104236
0.9452	High Similarity	NPC164205
0.9444	High Similarity	NPC469953
0.9441	High Similarity	NPC62840
0.9441	High Similarity	NPC217083
0.9441	High Similarity	NPC299080
0.9441	High Similarity	NPC293852
0.9441	High Similarity	NPC59739
0.9441	High Similarity	NPC78803
0.9441	High Similarity	NPC214236
0.9437	High Similarity	NPC221173
0.9396	High Similarity	NPC469934
0.9388	High Similarity	NPC474735
0.9379	High Similarity	NPC220418
0.9375	High Similarity	NPC219915
0.9366	High Similarity	NPC472343
0.9366	High Similarity	NPC241975
0.9366	High Similarity	NPC19476
0.9366	High Similarity	NPC473209
0.9324	High Similarity	NPC312549
0.9324	High Similarity	NPC209142
0.9324	High Similarity	NPC290671
0.9315	High Similarity	NPC104406
0.9315	High Similarity	NPC14001
0.9315	High Similarity	NPC166757
0.9315	High Similarity	NPC79469
0.9315	High Similarity	NPC24673
0.9315	High Similarity	NPC97716
0.9315	High Similarity	NPC201731
0.9315	High Similarity	NPC237635
0.9296	High Similarity	NPC183639
0.9296	High Similarity	NPC470083
0.9296	High Similarity	NPC199458
0.9296	High Similarity	NPC219584
0.9257	High Similarity	NPC188403
0.9252	High Similarity	NPC266572
0.9252	High Similarity	NPC6511
0.9252	High Similarity	NPC244407
0.9247	High Similarity	NPC476088
0.9247	High Similarity	NPC474161
0.9241	High Similarity	NPC38219
0.9236	High Similarity	NPC147688
0.9236	High Similarity	NPC205006
0.9236	High Similarity	NPC156590
0.9236	High Similarity	NPC118840
0.9236	High Similarity	NPC64908
0.9236	High Similarity	NPC282300
0.9231	High Similarity	NPC96565
0.9231	High Similarity	NPC217186
0.9231	High Similarity	NPC216978
0.9231	High Similarity	NPC470986
0.9231	High Similarity	NPC55018
0.9231	High Similarity	NPC220062
0.9231	High Similarity	NPC301217
0.9231	High Similarity	NPC303633
0.9231	High Similarity	NPC53181
0.9225	High Similarity	NPC474624
0.9225	High Similarity	NPC138047
0.9225	High Similarity	NPC131782
0.9205	High Similarity	NPC474609
0.9205	High Similarity	NPC78554
0.9205	High Similarity	NPC109967
0.9205	High Similarity	NPC469936
0.9205	High Similarity	NPC474738
0.9205	High Similarity	NPC321372
0.9205	High Similarity	NPC475797
0.9205	High Similarity	NPC129053
0.9189	High Similarity	NPC5173
0.9184	High Similarity	NPC282335
0.9184	High Similarity	NPC285748
0.9184	High Similarity	NPC473077
0.9184	High Similarity	NPC283234
0.9184	High Similarity	NPC218300
0.9184	High Similarity	NPC296998
0.9178	High Similarity	NPC234629
0.9178	High Similarity	NPC311741
0.9178	High Similarity	NPC319752
0.9178	High Similarity	NPC257236
0.9178	High Similarity	NPC326500
0.9178	High Similarity	NPC278175
0.9172	High Similarity	NPC11561
0.9172	High Similarity	NPC226636
0.9172	High Similarity	NPC144499
0.9167	High Similarity	NPC172986
0.9167	High Similarity	NPC261227
0.9167	High Similarity	NPC150522
0.9167	High Similarity	NPC305355
0.9167	High Similarity	NPC235239
0.9167	High Similarity	NPC475680
0.9167	High Similarity	NPC270883
0.9167	High Similarity	NPC241100
0.9167	High Similarity	NPC159275
0.9161	High Similarity	NPC470669
0.9161	High Similarity	NPC470668
0.9161	High Similarity	NPC201395
0.9139	High Similarity	NPC279218
0.9139	High Similarity	NPC108937
0.9133	High Similarity	NPC45934
0.9128	High Similarity	NPC29777
0.9128	High Similarity	NPC471115
0.9128	High Similarity	NPC471984
0.9122	High Similarity	NPC189087
0.9122	High Similarity	NPC132592
0.9122	High Similarity	NPC161191
0.9122	High Similarity	NPC296869
0.9122	High Similarity	NPC321623
0.9122	High Similarity	NPC160821
0.9116	High Similarity	NPC195621
0.9116	High Similarity	NPC470647
0.9116	High Similarity	NPC127059
0.9116	High Similarity	NPC246948
0.9116	High Similarity	NPC67805
0.9116	High Similarity	NPC20488
0.9116	High Similarity	NPC176229
0.9116	High Similarity	NPC477955
0.9116	High Similarity	NPC329678
0.9116	High Similarity	NPC124729
0.9116	High Similarity	NPC111786
0.9116	High Similarity	NPC214774
0.9116	High Similarity	NPC88964
0.9116	High Similarity	NPC312973
0.9116	High Similarity	NPC301276
0.9116	High Similarity	NPC475052
0.9116	High Similarity	NPC83357
0.9116	High Similarity	NPC285630
0.9116	High Similarity	NPC267375
0.9116	High Similarity	NPC54577
0.9116	High Similarity	NPC142405
0.911	High Similarity	NPC307895
0.911	High Similarity	NPC18585
0.911	High Similarity	NPC106985
0.911	High Similarity	NPC212932
0.911	High Similarity	NPC470553
0.911	High Similarity	NPC190637
0.911	High Similarity	NPC166138
0.911	High Similarity	NPC9117
0.911	High Similarity	NPC11700
0.911	High Similarity	NPC24821
0.911	High Similarity	NPC293053
0.9103	High Similarity	NPC103362
0.9103	High Similarity	NPC110969
0.9103	High Similarity	NPC14871
0.9097	High Similarity	NPC78913
0.9097	High Similarity	NPC170812
0.9097	High Similarity	NPC18260
0.9097	High Similarity	NPC240305
0.9067	High Similarity	NPC78835
0.9067	High Similarity	NPC309512
0.9067	High Similarity	NPC316960
0.9067	High Similarity	NPC204561
0.9067	High Similarity	NPC317715
0.9067	High Similarity	NPC148945
0.906	High Similarity	NPC473016
0.9054	High Similarity	NPC23728
0.9054	High Similarity	NPC474108
0.9054	High Similarity	NPC177995
0.9054	High Similarity	NPC110303
0.9048	High Similarity	NPC118059
0.9048	High Similarity	NPC216538
0.9048	High Similarity	NPC470554
0.9048	High Similarity	NPC131568
0.9048	High Similarity	NPC133060
0.9048	High Similarity	NPC288910
0.9048	High Similarity	NPC271288
0.9048	High Similarity	NPC473014
0.9048	High Similarity	NPC273538
0.9048	High Similarity	NPC235217
0.9048	High Similarity	NPC71184
0.9048	High Similarity	NPC206212
0.9048	High Similarity	NPC131579
0.9041	High Similarity	NPC200694
0.9041	High Similarity	NPC470556
0.9041	High Similarity	NPC266725
0.9041	High Similarity	NPC112829
0.9041	High Similarity	NPC473042

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469932 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	303
0.1-0.2	896
0.2-0.3	1421
0.3-0.4	2422
0.4-0.5	2201
0.5-0.6	1269
0.6-0.7	445
0.7-0.8	147
0.8-0.85	40
0.85-0.9	15
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9178	High Similarity	NPD7410	Clinical (unspecified phase)
0.9048	High Similarity	NPD4378	Clinical (unspecified phase)
0.8816	High Similarity	NPD7411	Suspended
0.8774	High Similarity	NPD7075	Discontinued
0.8766	High Similarity	NPD8443	Clinical (unspecified phase)
0.8701	High Similarity	NPD7819	Suspended
0.8701	High Similarity	NPD7096	Clinical (unspecified phase)
0.8649	High Similarity	NPD3750	Approved
0.859	High Similarity	NPD7768	Phase 2
0.8571	High Similarity	NPD1550	Clinical (unspecified phase)
0.8571	High Similarity	NPD1552	Clinical (unspecified phase)
0.8562	High Similarity	NPD1510	Phase 2
0.8535	High Similarity	NPD3749	Approved
0.8516	High Similarity	NPD6801	Discontinued
0.8514	High Similarity	NPD1549	Phase 2
0.8506	High Similarity	NPD4380	Phase 2
0.8503	High Similarity	NPD2796	Approved
0.8462	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8456	Intermediate Similarity	NPD1243	Approved
0.8447	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8414	Intermediate Similarity	NPD1240	Approved
0.8389	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD6799	Approved
0.8355	Intermediate Similarity	NPD1511	Approved
0.8333	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8311	Intermediate Similarity	NPD2799	Discontinued
0.8311	Intermediate Similarity	NPD3748	Approved
0.8302	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD1607	Approved
0.8293	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD2313	Discontinued
0.8276	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8247	Intermediate Similarity	NPD1512	Approved
0.8231	Intermediate Similarity	NPD5124	Phase 1
0.8231	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8228	Intermediate Similarity	NPD2801	Approved
0.8212	Intermediate Similarity	NPD2800	Approved
0.8194	Intermediate Similarity	NPD920	Approved
0.8194	Intermediate Similarity	NPD5403	Approved
0.8176	Intermediate Similarity	NPD3817	Phase 2
0.8176	Intermediate Similarity	NPD6651	Approved
0.8171	Intermediate Similarity	NPD7473	Discontinued
0.817	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD1934	Approved
0.8153	Intermediate Similarity	NPD6599	Discontinued
0.8151	Intermediate Similarity	NPD3268	Approved
0.8133	Intermediate Similarity	NPD2935	Discontinued
0.8133	Intermediate Similarity	NPD1551	Phase 2
0.8065	Intermediate Similarity	NPD5401	Approved
0.8065	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8065	Intermediate Similarity	NPD2534	Approved
0.8065	Intermediate Similarity	NPD2532	Approved
0.8065	Intermediate Similarity	NPD2533	Approved
0.8056	Intermediate Similarity	NPD2797	Approved
0.8056	Intermediate Similarity	NPD1203	Approved
0.8039	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD6959	Discontinued
0.7988	Intermediate Similarity	NPD6232	Discontinued
0.7986	Intermediate Similarity	NPD3225	Approved
0.7976	Intermediate Similarity	NPD5953	Discontinued
0.7975	Intermediate Similarity	NPD3226	Approved
0.7964	Intermediate Similarity	NPD7286	Phase 2
0.7964	Intermediate Similarity	NPD7054	Approved
0.795	Intermediate Similarity	NPD5402	Approved
0.7947	Intermediate Similarity	NPD4308	Phase 3
0.7922	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD7472	Approved
0.7917	Intermediate Similarity	NPD7074	Phase 3
0.7902	Intermediate Similarity	NPD422	Phase 1
0.7901	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD3882	Suspended
0.7895	Intermediate Similarity	NPD6100	Approved
0.7895	Intermediate Similarity	NPD6099	Approved
0.7892	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6166	Phase 2
0.7891	Intermediate Similarity	NPD6832	Phase 2
0.7882	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD5494	Approved
0.7857	Intermediate Similarity	NPD5844	Phase 1
0.7847	Intermediate Similarity	NPD9717	Approved
0.7843	Intermediate Similarity	NPD2346	Discontinued
0.7829	Intermediate Similarity	NPD7033	Discontinued
0.7824	Intermediate Similarity	NPD7251	Discontinued
0.7808	Intermediate Similarity	NPD3267	Approved
0.7808	Intermediate Similarity	NPD3266	Approved
0.7805	Intermediate Similarity	NPD919	Approved
0.7798	Intermediate Similarity	NPD3818	Discontinued
0.7785	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7808	Phase 3
0.7765	Intermediate Similarity	NPD6797	Phase 2
0.7755	Intermediate Similarity	NPD2798	Approved
0.7727	Intermediate Similarity	NPD2344	Approved
0.7719	Intermediate Similarity	NPD6559	Discontinued
0.7692	Intermediate Similarity	NPD4628	Phase 3
0.7682	Intermediate Similarity	NPD4307	Phase 2
0.7669	Intermediate Similarity	NPD1465	Phase 2
0.7654	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD4908	Phase 1
0.764	Intermediate Similarity	NPD7458	Discontinued
0.7622	Intermediate Similarity	NPD4288	Approved
0.7614	Intermediate Similarity	NPD4287	Approved
0.7603	Intermediate Similarity	NPD1608	Approved
0.7597	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD6585	Discontinued
0.755	Intermediate Similarity	NPD1296	Phase 2
0.7548	Intermediate Similarity	NPD5406	Approved
0.7548	Intermediate Similarity	NPD5405	Approved
0.7548	Intermediate Similarity	NPD5408	Approved
0.7548	Intermediate Similarity	NPD5404	Approved
0.7547	Intermediate Similarity	NPD7390	Discontinued
0.7542	Intermediate Similarity	NPD4363	Phase 3
0.7542	Intermediate Similarity	NPD4360	Phase 2
0.7532	Intermediate Similarity	NPD2309	Approved
0.75	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD7003	Approved
0.7457	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD7229	Phase 3
0.7456	Intermediate Similarity	NPD5710	Approved
0.7456	Intermediate Similarity	NPD5711	Approved
0.7451	Intermediate Similarity	NPD943	Approved
0.7439	Intermediate Similarity	NPD5889	Approved
0.7439	Intermediate Similarity	NPD5890	Approved
0.7434	Intermediate Similarity	NPD3764	Approved
0.7434	Intermediate Similarity	NPD411	Approved
0.743	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD1610	Phase 2
0.7407	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD447	Suspended
0.7403	Intermediate Similarity	NPD4361	Phase 2
0.7397	Intermediate Similarity	NPD17	Approved
0.7389	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1548	Phase 1
0.7368	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4625	Phase 3
0.7346	Intermediate Similarity	NPD5049	Phase 3
0.7333	Intermediate Similarity	NPD1164	Approved
0.733	Intermediate Similarity	NPD8313	Approved
0.733	Intermediate Similarity	NPD8312	Approved
0.7297	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD1247	Approved
0.729	Intermediate Similarity	NPD6355	Discontinued
0.729	Intermediate Similarity	NPD1933	Approved
0.7287	Intermediate Similarity	NPD7584	Approved
0.726	Intermediate Similarity	NPD9545	Approved
0.7241	Intermediate Similarity	NPD9493	Approved
0.7239	Intermediate Similarity	NPD6273	Approved
0.7222	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD3926	Phase 2
0.7208	Intermediate Similarity	NPD6798	Discontinued
0.7207	Intermediate Similarity	NPD8434	Phase 2
0.7205	Intermediate Similarity	NPD2354	Approved
0.72	Intermediate Similarity	NPD4749	Approved
0.7193	Intermediate Similarity	NPD7199	Phase 2
0.719	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD2654	Approved
0.7184	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD230	Phase 1
0.7171	Intermediate Similarity	NPD1019	Discontinued
0.717	Intermediate Similarity	NPD6004	Phase 3
0.717	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD6002	Phase 3
0.717	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD6005	Phase 3
0.7158	Intermediate Similarity	NPD7585	Approved
0.7143	Intermediate Similarity	NPD8455	Phase 2
0.7133	Intermediate Similarity	NPD1481	Phase 2
0.7115	Intermediate Similarity	NPD4060	Phase 1
0.7111	Intermediate Similarity	NPD8150	Discontinued
0.711	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD4477	Approved
0.7107	Intermediate Similarity	NPD4476	Approved
0.7105	Intermediate Similarity	NPD7583	Approved
0.7102	Intermediate Similarity	NPD1729	Discontinued
0.7097	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7177	Discontinued
0.7083	Intermediate Similarity	NPD5535	Approved
0.7081	Intermediate Similarity	NPD1652	Phase 2
0.7078	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1535	Discovery
0.7067	Intermediate Similarity	NPD1201	Approved
0.7063	Intermediate Similarity	NPD2353	Approved
0.7063	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6667	Approved
0.7055	Intermediate Similarity	NPD6666	Approved
0.7051	Intermediate Similarity	NPD8032	Phase 2
0.7047	Intermediate Similarity	NPD7783	Phase 2
0.7047	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1283	Approved
0.7037	Intermediate Similarity	NPD7435	Discontinued
0.7032	Intermediate Similarity	NPD7095	Approved
0.7027	Intermediate Similarity	NPD1894	Discontinued

Structure

NPC469932 OpenBabel07101719152D 35 38 0 0 1 0 0 0 0 0999 V2000 3.1566 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 4.4154 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.3912 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 2.5981 -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 1.2247 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 3.1907 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 0.8660 -0.5000 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 0.2588 1.9659 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 -4.3301 -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 2.4495 3.4495 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 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 -3.4641 -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 -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 -3.4641 -3.0000 0.0000 O 0 0 0 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 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 24 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 25 1 0 0 0 0 23 26 1 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 29 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	49870983
ChEMBL	CHEMBL1277495
ZINC

Physicochemical Properties

Molecular Weight:	472.22
ALogP:	2.4937
MLogP:	4.21
XLogP:	8.176
# 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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