NPASS Natural Product

Natural Product: NPC88983

Natural Product ID:	NPC88983
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H24O5
Standard InCHIKey:	ZZNMWGVMOBOREI-VQTJNVASSA-N
Standard InCHI:	InChI=1S/C25H24O5/c1-24(2)12-10-15-21(29-24)16-11-13-25(3,4)30-23(16)17-18(26)19(27)20(28-22(15)17)14-8-6-5-7-9-14/h5-13,19-20,27H,1-4H3/t19-,20+/m0/s1
Canonical SMILES:	O[C@@H]1[C@H](Oc2c(C1=O)c1OC(C)(C)C=Cc1c1c2C=CC(O1)(C)C)c1ccccc1
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
NPO10386	Mundulea chapelieri	Species	Fabaceae	Eukaryota	bark	an elevation of 850 m (17°17‘25‘?'S; 48°40‘30‘?‘ E), Toamasina, Madagascar	2002-JAN	PMID[15043430]
NPO14502	Pogonolepis muelleriana	Species	Asteraceae	Eukaryota				UNPD*
NPO9663	Artemisia igniaria	Species	Asteraceae	Eukaryota				UNPD*
NPO14197	Patrinia scabra	Species	Caprifoliaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	20	ug/ml	15043430

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 NPC88983 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	276
0.1-0.2	1064
0.2-0.3	2201
0.3-0.4	5230
0.4-0.5	7603
0.5-0.6	3512
0.6-0.7	4259
0.7-0.8	3685
0.8-0.85	1783
0.85-0.9	1062
0.9-0.95	203
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.973	High Similarity	NPC248793
0.973	High Similarity	NPC180301
0.9664	High Similarity	NPC259710
0.9664	High Similarity	NPC477530
0.9664	High Similarity	NPC304207
0.9664	High Similarity	NPC217706
0.9664	High Similarity	NPC48579
0.9664	High Similarity	NPC207809
0.9533	High Similarity	NPC304745
0.9533	High Similarity	NPC111341
0.9527	High Similarity	NPC105136
0.9467	High Similarity	NPC311579
0.9467	High Similarity	NPC268193
0.9467	High Similarity	NPC472583
0.9467	High Similarity	NPC223701
0.9467	High Similarity	NPC236756
0.9467	High Similarity	NPC7989
0.9463	High Similarity	NPC262039
0.9463	High Similarity	NPC278476
0.9463	High Similarity	NPC254412
0.9463	High Similarity	NPC262038
0.9463	High Similarity	NPC319910
0.9404	High Similarity	NPC476169
0.9404	High Similarity	NPC470681
0.94	High Similarity	NPC217149
0.94	High Similarity	NPC138288
0.94	High Similarity	NPC56232
0.94	High Similarity	NPC35567
0.94	High Similarity	NPC161881
0.94	High Similarity	NPC244583
0.94	High Similarity	NPC216035
0.94	High Similarity	NPC171651
0.94	High Similarity	NPC150123
0.94	High Similarity	NPC243171
0.94	High Similarity	NPC10807
0.94	High Similarity	NPC475790
0.9388	High Similarity	NPC474302
0.9342	High Similarity	NPC20530
0.9342	High Similarity	NPC215917
0.9342	High Similarity	NPC10754
0.9338	High Similarity	NPC112701
0.9338	High Similarity	NPC326592
0.9338	High Similarity	NPC469405
0.9338	High Similarity	NPC244250
0.9338	High Similarity	NPC20907
0.9338	High Similarity	NPC109594
0.9338	High Similarity	NPC293286
0.9333	High Similarity	NPC328740
0.9333	High Similarity	NPC474023
0.9333	High Similarity	NPC474021
0.9333	High Similarity	NPC209846
0.9333	High Similarity	NPC471677
0.9333	High Similarity	NPC472422
0.9333	High Similarity	NPC471676
0.9333	High Similarity	NPC472420
0.9333	High Similarity	NPC263384
0.9333	High Similarity	NPC289774
0.9333	High Similarity	NPC477897
0.9333	High Similarity	NPC244577
0.9329	High Similarity	NPC5173
0.9276	High Similarity	NPC477958
0.9272	High Similarity	NPC210597
0.9267	High Similarity	NPC61258
0.9262	High Similarity	NPC244407
0.9262	High Similarity	NPC296869
0.9262	High Similarity	NPC161191
0.9257	High Similarity	NPC220418
0.9247	High Similarity	NPC52576
0.9231	High Similarity	NPC472625
0.9231	High Similarity	NPC183672
0.9221	High Similarity	NPC123544
0.9216	High Similarity	NPC146636
0.9211	High Similarity	NPC209760
0.9211	High Similarity	NPC100134
0.9205	High Similarity	NPC472636
0.9205	High Similarity	NPC471675
0.92	High Similarity	NPC472628
0.9195	High Similarity	NPC14001
0.9195	High Similarity	NPC85773
0.9195	High Similarity	NPC296998
0.9195	High Similarity	NPC40086
0.9195	High Similarity	NPC122828
0.9195	High Similarity	NPC166757
0.9195	High Similarity	NPC472918
0.9195	High Similarity	NPC211466
0.9195	High Similarity	NPC472627
0.9195	High Similarity	NPC3779
0.9195	High Similarity	NPC176869
0.9195	High Similarity	NPC473077
0.9195	High Similarity	NPC476182
0.9195	High Similarity	NPC44721
0.9189	High Similarity	NPC124780
0.9189	High Similarity	NPC87486
0.9167	High Similarity	NPC131745
0.9161	High Similarity	NPC475784
0.9156	High Similarity	NPC282390
0.9156	High Similarity	NPC281137
0.9156	High Similarity	NPC78071
0.915	High Similarity	NPC471116
0.9145	High Similarity	NPC476238
0.9145	High Similarity	NPC327269
0.9145	High Similarity	NPC31627
0.9145	High Similarity	NPC285623
0.9145	High Similarity	NPC473996
0.9139	High Similarity	NPC177308
0.9139	High Similarity	NPC472633
0.9139	High Similarity	NPC124478
0.9133	High Similarity	NPC6511
0.9133	High Similarity	NPC321623
0.9133	High Similarity	NPC10097
0.9133	High Similarity	NPC189087
0.9128	High Similarity	NPC301276
0.9128	High Similarity	NPC214774
0.9128	High Similarity	NPC20488
0.9128	High Similarity	NPC312973
0.9128	High Similarity	NPC83357
0.9128	High Similarity	NPC475052
0.9128	High Similarity	NPC124729
0.9128	High Similarity	NPC267375
0.9128	High Similarity	NPC54577
0.9128	High Similarity	NPC246948
0.9128	High Similarity	NPC142405
0.9128	High Similarity	NPC470647
0.9128	High Similarity	NPC195621
0.9128	High Similarity	NPC67805
0.9128	High Similarity	NPC176229
0.9128	High Similarity	NPC472629
0.9128	High Similarity	NPC88964
0.9128	High Similarity	NPC111786
0.9122	High Similarity	NPC59522
0.9108	High Similarity	NPC66087
0.9108	High Similarity	NPC278419
0.9108	High Similarity	NPC179198
0.9103	High Similarity	NPC289771
0.9103	High Similarity	NPC474038
0.9097	High Similarity	NPC187792
0.9097	High Similarity	NPC22192
0.9091	High Similarity	NPC78492
0.9091	High Similarity	NPC208152
0.9085	High Similarity	NPC203080
0.9079	High Similarity	NPC471229
0.9079	High Similarity	NPC474744
0.9079	High Similarity	NPC472580
0.9079	High Similarity	NPC474772
0.9079	High Similarity	NPC472423
0.9073	High Similarity	NPC89442
0.9073	High Similarity	NPC164299
0.9073	High Similarity	NPC470461
0.9073	High Similarity	NPC277032
0.9073	High Similarity	NPC307052
0.9073	High Similarity	NPC139966
0.9067	High Similarity	NPC201731
0.9067	High Similarity	NPC110303
0.9067	High Similarity	NPC79469
0.9067	High Similarity	NPC24673
0.9067	High Similarity	NPC47388
0.9067	High Similarity	NPC104406
0.9067	High Similarity	NPC473133
0.9067	High Similarity	NPC222298
0.9067	High Similarity	NPC470670
0.9067	High Similarity	NPC97716
0.9067	High Similarity	NPC283234
0.9067	High Similarity	NPC91902
0.9067	High Similarity	NPC23728
0.9067	High Similarity	NPC237635
0.9067	High Similarity	NPC51070
0.906	High Similarity	NPC319752
0.906	High Similarity	NPC4152
0.906	High Similarity	NPC326506
0.906	High Similarity	NPC62290
0.906	High Similarity	NPC273538
0.906	High Similarity	NPC49130
0.906	High Similarity	NPC216538
0.906	High Similarity	NPC306607
0.906	High Similarity	NPC279417
0.906	High Similarity	NPC224714
0.906	High Similarity	NPC470890
0.906	High Similarity	NPC142731
0.906	High Similarity	NPC208176
0.9045	High Similarity	NPC44947
0.9045	High Similarity	NPC259834
0.9038	High Similarity	NPC118256
0.9038	High Similarity	NPC471976
0.9038	High Similarity	NPC282009
0.9038	High Similarity	NPC287328
0.9038	High Similarity	NPC119209
0.9038	High Similarity	NPC192686
0.9032	High Similarity	NPC473272
0.9032	High Similarity	NPC284820
0.9032	High Similarity	NPC210048
0.9026	High Similarity	NPC108937
0.9026	High Similarity	NPC279218
0.902	High Similarity	NPC256141
0.902	High Similarity	NPC477957
0.9013	High Similarity	NPC472421
0.9013	High Similarity	NPC29777
0.9013	High Similarity	NPC471115
0.9013	High Similarity	NPC267117
0.9007	High Similarity	NPC132592
0.9007	High Similarity	NPC470460

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC88983 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	285
0.1-0.2	828
0.2-0.3	1524
0.3-0.4	2554
0.4-0.5	2138
0.5-0.6	1166
0.6-0.7	459
0.7-0.8	161
0.8-0.85	23
0.85-0.9	19
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9139	High Similarity	NPD4380	Phase 2
0.9085	High Similarity	NPD7096	Clinical (unspecified phase)
0.906	High Similarity	NPD4378	Clinical (unspecified phase)
0.9	High Similarity	NPD7804	Clinical (unspecified phase)
0.891	High Similarity	NPD7075	Discontinued
0.8896	High Similarity	NPD6801	Discontinued
0.8839	High Similarity	NPD2393	Clinical (unspecified phase)
0.8812	High Similarity	NPD6168	Clinical (unspecified phase)
0.8812	High Similarity	NPD6167	Clinical (unspecified phase)
0.8812	High Similarity	NPD6166	Phase 2
0.879	High Similarity	NPD4381	Clinical (unspecified phase)
0.8684	High Similarity	NPD7410	Clinical (unspecified phase)
0.8654	High Similarity	NPD1934	Approved
0.8649	High Similarity	NPD2796	Approved
0.8618	High Similarity	NPD6799	Approved
0.8591	High Similarity	NPD1550	Clinical (unspecified phase)
0.8591	High Similarity	NPD1552	Clinical (unspecified phase)
0.8571	High Similarity	NPD5403	Approved
0.8562	High Similarity	NPD5401	Approved
0.8545	High Similarity	NPD6797	Phase 2
0.8544	High Similarity	NPD3817	Phase 2
0.8544	High Similarity	NPD8443	Clinical (unspecified phase)
0.8533	High Similarity	NPD1549	Phase 2
0.8494	Intermediate Similarity	NPD7251	Discontinued
0.8471	Intermediate Similarity	NPD7411	Suspended
0.8443	Intermediate Similarity	NPD7808	Phase 3
0.8428	Intermediate Similarity	NPD5402	Approved
0.8424	Intermediate Similarity	NPD7054	Approved
0.8408	Intermediate Similarity	NPD6599	Discontinued
0.8387	Intermediate Similarity	NPD1512	Approved
0.8373	Intermediate Similarity	NPD7472	Approved
0.8373	Intermediate Similarity	NPD7074	Phase 3
0.8365	Intermediate Similarity	NPD2801	Approved
0.8365	Intermediate Similarity	NPD7819	Suspended
0.8333	Intermediate Similarity	NPD5494	Approved
0.8333	Intermediate Similarity	NPD1510	Phase 2
0.8282	Intermediate Similarity	NPD6959	Discontinued
0.8261	Intermediate Similarity	NPD3882	Suspended
0.8258	Intermediate Similarity	NPD1511	Approved
0.8225	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD3818	Discontinued
0.8133	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD1240	Approved
0.8059	Intermediate Similarity	NPD6559	Discontinued
0.8037	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD5844	Phase 1
0.7961	Intermediate Similarity	NPD1607	Approved
0.7927	Intermediate Similarity	NPD7768	Phase 2
0.7904	Intermediate Similarity	NPD3787	Discontinued
0.7895	Intermediate Similarity	NPD5124	Phase 1
0.7895	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD2800	Approved
0.7875	Intermediate Similarity	NPD920	Approved
0.7853	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD1247	Approved
0.7834	Intermediate Similarity	NPD3750	Approved
0.7834	Intermediate Similarity	NPD4628	Phase 3
0.7831	Intermediate Similarity	NPD919	Approved
0.7824	Intermediate Similarity	NPD3751	Discontinued
0.7815	Intermediate Similarity	NPD2313	Discontinued
0.7815	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD1243	Approved
0.7771	Intermediate Similarity	NPD3749	Approved
0.775	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD3748	Approved
0.7736	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6232	Discontinued
0.7667	Intermediate Similarity	NPD4363	Phase 3
0.7667	Intermediate Similarity	NPD4360	Phase 2
0.7661	Intermediate Similarity	NPD7473	Discontinued
0.764	Intermediate Similarity	NPD2533	Approved
0.764	Intermediate Similarity	NPD2532	Approved
0.764	Intermediate Similarity	NPD2534	Approved
0.7628	Intermediate Similarity	NPD2799	Discontinued
0.7628	Intermediate Similarity	NPD7033	Discontinued
0.7613	Intermediate Similarity	NPD6651	Approved
0.7595	Intermediate Similarity	NPD2424	Discontinued
0.7595	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7594	Intermediate Similarity	NPD7584	Approved
0.759	Intermediate Similarity	NPD8455	Phase 2
0.7582	Intermediate Similarity	NPD6798	Discontinued
0.7582	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1551	Phase 2
0.758	Intermediate Similarity	NPD2935	Discontinued
0.7568	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD6780	Approved
0.7554	Intermediate Similarity	NPD6781	Approved
0.7554	Intermediate Similarity	NPD6776	Approved
0.7554	Intermediate Similarity	NPD6778	Approved
0.7554	Intermediate Similarity	NPD6779	Approved
0.7554	Intermediate Similarity	NPD6782	Approved
0.7554	Intermediate Similarity	NPD6777	Approved
0.7544	Intermediate Similarity	NPD3926	Phase 2
0.7532	Intermediate Similarity	NPD2346	Discontinued
0.75	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD5953	Discontinued
0.7484	Intermediate Similarity	NPD1613	Approved
0.7484	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7286	Phase 2
0.7458	Intermediate Similarity	NPD8313	Approved
0.7458	Intermediate Similarity	NPD8312	Approved
0.7451	Intermediate Similarity	NPD4908	Phase 1
0.7438	Intermediate Similarity	NPD1652	Phase 2
0.7436	Intermediate Similarity	NPD6355	Discontinued
0.7433	Intermediate Similarity	NPD7435	Discontinued
0.743	Intermediate Similarity	NPD8434	Phase 2
0.743	Intermediate Similarity	NPD8150	Discontinued
0.7419	Intermediate Similarity	NPD6233	Phase 2
0.7381	Intermediate Similarity	NPD1465	Phase 2
0.7378	Intermediate Similarity	NPD5049	Phase 3
0.7377	Intermediate Similarity	NPD6534	Approved
0.7377	Intermediate Similarity	NPD6535	Approved
0.7365	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD7390	Discontinued
0.7358	Intermediate Similarity	NPD6099	Approved
0.7358	Intermediate Similarity	NPD6100	Approved
0.7349	Intermediate Similarity	NPD7458	Discontinued
0.7349	Intermediate Similarity	NPD3226	Approved
0.734	Intermediate Similarity	NPD7697	Approved
0.734	Intermediate Similarity	NPD7696	Phase 3
0.734	Intermediate Similarity	NPD7698	Approved
0.7338	Intermediate Similarity	NPD6832	Phase 2
0.7321	Intermediate Similarity	NPD6844	Discontinued
0.732	Intermediate Similarity	NPD2798	Approved
0.7317	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD2344	Approved
0.7302	Intermediate Similarity	NPD7871	Phase 2
0.7302	Intermediate Similarity	NPD7870	Phase 2
0.7299	Intermediate Similarity	NPD2403	Approved
0.7288	Intermediate Similarity	NPD3823	Discontinued
0.7277	Intermediate Similarity	NPD7701	Phase 2
0.7262	Intermediate Similarity	NPD5890	Approved
0.7262	Intermediate Similarity	NPD5889	Approved
0.7261	Intermediate Similarity	NPD943	Approved
0.7258	Intermediate Similarity	NPD7699	Phase 2
0.7258	Intermediate Similarity	NPD7700	Phase 2
0.7246	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD3268	Approved
0.7243	Intermediate Similarity	NPD4361	Phase 2
0.7243	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD3887	Approved
0.7239	Intermediate Similarity	NPD2354	Approved
0.7229	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7199	Phase 2
0.7225	Intermediate Similarity	NPD7583	Approved
0.7219	Intermediate Similarity	NPD1610	Phase 2
0.7215	Intermediate Similarity	NPD1933	Approved
0.7212	Intermediate Similarity	NPD4662	Approved
0.7212	Intermediate Similarity	NPD4661	Approved
0.7202	Intermediate Similarity	NPD6585	Discontinued
0.7202	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7874	Approved
0.719	Intermediate Similarity	NPD3225	Approved
0.7188	Intermediate Similarity	NPD4308	Phase 3
0.7188	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7585	Approved
0.7184	Intermediate Similarity	NPD5711	Approved
0.7184	Intermediate Similarity	NPD5710	Approved
0.7182	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD1548	Phase 1
0.7179	Intermediate Similarity	NPD3027	Phase 3
0.7178	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD7801	Approved
0.7165	Intermediate Similarity	NPD7783	Phase 2
0.7161	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD8151	Discontinued
0.7143	Intermediate Similarity	NPD2797	Approved
0.7143	Intermediate Similarity	NPD1203	Approved
0.7134	Intermediate Similarity	NPD2309	Approved
0.7134	Intermediate Similarity	NPD6190	Approved
0.7125	Intermediate Similarity	NPD4538	Approved
0.7125	Intermediate Similarity	NPD4536	Approved
0.7125	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD7097	Phase 1
0.7117	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD2654	Approved
0.7107	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6823	Phase 2
0.7099	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD4062	Phase 3
0.7086	Intermediate Similarity	NPD7229	Phase 3
0.707	Intermediate Similarity	NPD4625	Phase 3
0.7059	Intermediate Similarity	NPD9717	Approved
0.7049	Intermediate Similarity	NPD3863	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4307	Phase 2
0.7044	Intermediate Similarity	NPD4060	Phase 1
0.7037	Intermediate Similarity	NPD8285	Discontinued
0.7035	Intermediate Similarity	NPD4288	Approved
0.7032	Intermediate Similarity	NPD3266	Approved
0.7032	Intermediate Similarity	NPD3267	Approved

Structure

CID88983 OpenBabel06191715422D 30 34 0 0 1 0 0 0 0 0999 V2000 -1.9909 -4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 -0.8660 -4.5000 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 3.4641 -3.0000 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 -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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 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 0.8660 -2.5000 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 -1.7321 -4.0000 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 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -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 24 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 14 1 1 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15426600
ChEMBL	CHEMBL464952
ZINC

Physicochemical Properties

Molecular Weight:	404.16
ALogP:	0.7299
MLogP:	3.66
XLogP:	4.958
# Rotatable Bonds:	6
Polar Surface Area:	64.99
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

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