NPASS Natural Product

Natural Product: NPC469405

Natural Product ID:	NPC469405
Common Name:	5-Hydroxy-3''-Hydroxy-2'',2''-Dimethyldihydropyrano[5'',6'':3',4']Isoflavone
IUPAC Name:	3-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-hydroxy-7-methoxychromen-4-one
Synonyms:
Molecular Formula:	C21H20O7
Standard InCHIKey:	KGVYNCMLLUQNGS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H20O7/c1-21(2)18(24)5-10-4-12(14(22)8-16(10)28-21)13-9-27-17-7-11(26-3)6-15(23)19(17)20(13)25/h4,6-9,18,22-24H,5H2,1-3H3
Canonical SMILES:	COc1cc(O)c2c(c1)occ(c2=O)c1cc2CC(O)C(Oc2cc1O)(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
NPO12590	Erythrina poeppigiana	Species	Fabaceae	Eukaryota				PMID[19705860]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio IC50	=	16		18280170

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 NPC469405 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	283
0.1-0.2	1077
0.2-0.3	2223
0.3-0.4	5076
0.4-0.5	7455
0.5-0.6	3448
0.6-0.7	3545
0.7-0.8	3936
0.8-0.85	1634
0.85-0.9	1648
0.9-0.95	515
0.95-1	49

Similarity Score	Similarity Level	Natural Product ID
0.9864	High Similarity	NPC7989
0.9864	High Similarity	NPC223701
0.9864	High Similarity	NPC472583
0.9728	High Similarity	NPC263384
0.9728	High Similarity	NPC472422
0.9728	High Similarity	NPC472420
0.9728	High Similarity	NPC474023
0.9728	High Similarity	NPC471676
0.9728	High Similarity	NPC244577
0.9728	High Similarity	NPC474021
0.9664	High Similarity	NPC470681
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	NPC477958
0.9664	High Similarity	NPC207809
0.9662	High Similarity	NPC244583
0.9662	High Similarity	NPC475790
0.9662	High Similarity	NPC10807
0.9662	High Similarity	NPC150123
0.9662	High Similarity	NPC161881
0.9662	High Similarity	NPC56232
0.9597	High Similarity	NPC248793
0.9597	High Similarity	NPC180301
0.9595	High Similarity	NPC477897
0.9595	High Similarity	NPC289774
0.9595	High Similarity	NPC328740
0.9595	High Similarity	NPC209846
0.9595	High Similarity	NPC471677
0.9589	High Similarity	NPC85773
0.9539	High Similarity	NPC471976
0.9533	High Similarity	NPC304745
0.9533	High Similarity	NPC111341
0.9533	High Similarity	NPC476169
0.953	High Similarity	NPC35567
0.953	High Similarity	NPC327269
0.953	High Similarity	NPC31627
0.953	High Similarity	NPC243171
0.953	High Similarity	NPC473996
0.953	High Similarity	NPC256141
0.953	High Similarity	NPC171651
0.953	High Similarity	NPC285623
0.953	High Similarity	NPC476238
0.9527	High Similarity	NPC124478
0.9527	High Similarity	NPC177308
0.9524	High Similarity	NPC10097
0.9521	High Similarity	NPC474302
0.9477	High Similarity	NPC3629
0.947	High Similarity	NPC78492
0.947	High Similarity	NPC208152
0.9467	High Similarity	NPC311579
0.9467	High Similarity	NPC293286
0.9467	High Similarity	NPC268193
0.9467	High Similarity	NPC326592
0.9467	High Similarity	NPC112701
0.9467	High Similarity	NPC236756
0.9467	High Similarity	NPC109594
0.9463	High Similarity	NPC262039
0.9463	High Similarity	NPC471675
0.9463	High Similarity	NPC472423
0.9463	High Similarity	NPC254412
0.9463	High Similarity	NPC474744
0.9463	High Similarity	NPC474772
0.9463	High Similarity	NPC278476
0.9463	High Similarity	NPC262038
0.9463	High Similarity	NPC472580
0.9463	High Similarity	NPC472636
0.9463	High Similarity	NPC319910
0.9459	High Similarity	NPC89442
0.9459	High Similarity	NPC472628
0.9459	High Similarity	NPC5173
0.9459	High Similarity	NPC139966
0.9459	High Similarity	NPC307052
0.9456	High Similarity	NPC473077
0.9456	High Similarity	NPC296998
0.9456	High Similarity	NPC47388
0.9456	High Similarity	NPC470670
0.9456	High Similarity	NPC473133
0.9456	High Similarity	NPC222298
0.9456	High Similarity	NPC23728
0.9456	High Similarity	NPC472627
0.9456	High Similarity	NPC110303
0.9456	High Similarity	NPC51070
0.9456	High Similarity	NPC91902
0.9452	High Similarity	NPC224714
0.9452	High Similarity	NPC470890
0.9412	High Similarity	NPC475784
0.94	High Similarity	NPC477957
0.94	High Similarity	NPC217149
0.94	High Similarity	NPC210597
0.94	High Similarity	NPC138288
0.94	High Similarity	NPC216035
0.9396	High Similarity	NPC105136
0.9396	High Similarity	NPC472633
0.9396	High Similarity	NPC471115
0.9396	High Similarity	NPC29777
0.9396	High Similarity	NPC61258
0.9396	High Similarity	NPC180351
0.9396	High Similarity	NPC472421
0.9392	High Similarity	NPC266572
0.9392	High Similarity	NPC132592
0.9392	High Similarity	NPC160821
0.9392	High Similarity	NPC6511
0.9388	High Similarity	NPC67805
0.9388	High Similarity	NPC176229
0.9388	High Similarity	NPC316769
0.9388	High Similarity	NPC20488
0.9388	High Similarity	NPC195621
0.9388	High Similarity	NPC472629
0.9388	High Similarity	NPC214774
0.9388	High Similarity	NPC142405
0.9388	High Similarity	NPC312973
0.9388	High Similarity	NPC267375
0.9388	High Similarity	NPC475052
0.9388	High Similarity	NPC88964
0.9388	High Similarity	NPC470647
0.9388	High Similarity	NPC83357
0.9388	High Similarity	NPC246948
0.9388	High Similarity	NPC54577
0.9388	High Similarity	NPC301276
0.9388	High Similarity	NPC111786
0.9351	High Similarity	NPC45124
0.9351	High Similarity	NPC30655
0.9351	High Similarity	NPC74854
0.9351	High Similarity	NPC474038
0.9351	High Similarity	NPC134783
0.9346	High Similarity	NPC473990
0.9342	High Similarity	NPC20530
0.9342	High Similarity	NPC215917
0.9342	High Similarity	NPC10754
0.9338	High Similarity	NPC88983
0.9338	High Similarity	NPC203080
0.9338	High Similarity	NPC244250
0.9338	High Similarity	NPC100134
0.9338	High Similarity	NPC20907
0.9338	High Similarity	NPC209760
0.9333	High Similarity	NPC471229
0.9329	High Similarity	NPC317492
0.9324	High Similarity	NPC24673
0.9324	High Similarity	NPC97716
0.9324	High Similarity	NPC202494
0.9324	High Similarity	NPC201731
0.9324	High Similarity	NPC283234
0.9324	High Similarity	NPC104406
0.9324	High Similarity	NPC237635
0.9324	High Similarity	NPC79469
0.932	High Similarity	NPC87486
0.932	High Similarity	NPC311741
0.932	High Similarity	NPC234629
0.932	High Similarity	NPC124780
0.932	High Similarity	NPC209040
0.929	High Similarity	NPC474034
0.929	High Similarity	NPC474033
0.9286	High Similarity	NPC118256
0.9286	High Similarity	NPC174953
0.9286	High Similarity	NPC119209
0.9286	High Similarity	NPC192686
0.9281	High Similarity	NPC284820
0.9281	High Similarity	NPC473272
0.9281	High Similarity	NPC52889
0.9276	High Similarity	NPC471116
0.9267	High Similarity	NPC267117
0.9262	High Similarity	NPC168085
0.9262	High Similarity	NPC39195
0.9262	High Similarity	NPC296869
0.9262	High Similarity	NPC161191
0.9257	High Similarity	NPC24136
0.9257	High Similarity	NPC187282
0.9257	High Similarity	NPC290133
0.9252	High Similarity	NPC257097
0.9252	High Similarity	NPC150408
0.9252	High Similarity	NPC219915
0.9252	High Similarity	NPC106985
0.9252	High Similarity	NPC316816
0.9252	High Similarity	NPC18585
0.9252	High Similarity	NPC112749
0.9252	High Similarity	NPC75049
0.9252	High Similarity	NPC476178
0.9252	High Similarity	NPC68104
0.9252	High Similarity	NPC91560
0.9252	High Similarity	NPC478086
0.9252	High Similarity	NPC166138
0.9252	High Similarity	NPC117836
0.9252	High Similarity	NPC221432
0.9252	High Similarity	NPC475705
0.9252	High Similarity	NPC164980
0.9252	High Similarity	NPC169591
0.9252	High Similarity	NPC214166
0.9252	High Similarity	NPC18886
0.9252	High Similarity	NPC39329
0.9252	High Similarity	NPC175504
0.9252	High Similarity	NPC149026
0.9252	High Similarity	NPC38219
0.9252	High Similarity	NPC51887
0.9252	High Similarity	NPC310130
0.9252	High Similarity	NPC143896
0.9247	High Similarity	NPC166689
0.9247	High Similarity	NPC279650

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469405 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	290
0.1-0.2	826
0.2-0.3	1592
0.3-0.4	2496
0.4-0.5	2058
0.5-0.6	1182
0.6-0.7	470
0.7-0.8	190
0.8-0.85	31
0.85-0.9	21
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9527	High Similarity	NPD4380	Phase 2
0.9156	High Similarity	NPD4381	Clinical (unspecified phase)
0.9085	High Similarity	NPD2393	Clinical (unspecified phase)
0.906	High Similarity	NPD4378	Clinical (unspecified phase)
0.9032	High Similarity	NPD7075	Discontinued
0.8961	High Similarity	NPD7096	Clinical (unspecified phase)
0.8933	High Similarity	NPD7410	Clinical (unspecified phase)
0.8912	High Similarity	NPD1549	Phase 2
0.8896	High Similarity	NPD1934	Approved
0.8896	High Similarity	NPD6801	Discontinued
0.8882	High Similarity	NPD7804	Clinical (unspecified phase)
0.8844	High Similarity	NPD1550	Clinical (unspecified phase)
0.8844	High Similarity	NPD1552	Clinical (unspecified phase)
0.8782	High Similarity	NPD8443	Clinical (unspecified phase)
0.8776	High Similarity	NPD2796	Approved
0.8718	High Similarity	NPD2801	Approved
0.871	High Similarity	NPD7411	Suspended
0.8707	High Similarity	NPD1510	Phase 2
0.8696	High Similarity	NPD6168	Clinical (unspecified phase)
0.8696	High Similarity	NPD6166	Phase 2
0.8696	High Similarity	NPD6167	Clinical (unspecified phase)
0.8608	High Similarity	NPD4868	Clinical (unspecified phase)
0.8589	High Similarity	NPD3818	Discontinued
0.8562	High Similarity	NPD5494	Approved
0.8537	High Similarity	NPD7054	Approved
0.8509	High Similarity	NPD6959	Discontinued
0.8497	Intermediate Similarity	NPD6799	Approved
0.8497	Intermediate Similarity	NPD1511	Approved
0.8491	Intermediate Similarity	NPD3882	Suspended
0.8485	Intermediate Similarity	NPD7074	Phase 3
0.8485	Intermediate Similarity	NPD7472	Approved
0.8481	Intermediate Similarity	NPD7819	Suspended
0.8452	Intermediate Similarity	NPD5403	Approved
0.8435	Intermediate Similarity	NPD1240	Approved
0.8434	Intermediate Similarity	NPD6797	Phase 2
0.8428	Intermediate Similarity	NPD5402	Approved
0.8387	Intermediate Similarity	NPD1512	Approved
0.8383	Intermediate Similarity	NPD6559	Discontinued
0.8383	Intermediate Similarity	NPD7251	Discontinued
0.8354	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7808	Phase 3
0.8333	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD5401	Approved
0.8322	Intermediate Similarity	NPD1607	Approved
0.8313	Intermediate Similarity	NPD3817	Phase 2
0.8291	Intermediate Similarity	NPD6599	Discontinued
0.8261	Intermediate Similarity	NPD7768	Phase 2
0.8235	Intermediate Similarity	NPD2800	Approved
0.8214	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.821	Intermediate Similarity	NPD3749	Approved
0.8204	Intermediate Similarity	NPD5844	Phase 1
0.8182	Intermediate Similarity	NPD3750	Approved
0.8117	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD920	Approved
0.8065	Intermediate Similarity	NPD4628	Phase 3
0.8012	Intermediate Similarity	NPD6232	Discontinued
0.8	Intermediate Similarity	NPD1243	Approved
0.7976	Intermediate Similarity	NPD7473	Discontinued
0.7975	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD2532	Approved
0.7975	Intermediate Similarity	NPD2534	Approved
0.7975	Intermediate Similarity	NPD2533	Approved
0.7955	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD2313	Discontinued
0.7922	Intermediate Similarity	NPD1551	Phase 2
0.7922	Intermediate Similarity	NPD2935	Discontinued
0.7914	Intermediate Similarity	NPD1465	Phase 2
0.7907	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD5953	Discontinued
0.7882	Intermediate Similarity	NPD7286	Phase 2
0.788	Intermediate Similarity	NPD7584	Approved
0.7877	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD4360	Phase 2
0.7865	Intermediate Similarity	NPD4363	Phase 3
0.7857	Intermediate Similarity	NPD3748	Approved
0.7857	Intermediate Similarity	NPD2799	Discontinued
0.7848	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD1247	Approved
0.7843	Intermediate Similarity	NPD6651	Approved
0.7824	Intermediate Similarity	NPD3751	Discontinued
0.7815	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5124	Phase 1
0.7778	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7759	Intermediate Similarity	NPD8312	Approved
0.7759	Intermediate Similarity	NPD8313	Approved
0.7756	Intermediate Similarity	NPD2344	Approved
0.7742	Intermediate Similarity	NPD7033	Discontinued
0.7742	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD919	Approved
0.7712	Intermediate Similarity	NPD943	Approved
0.7712	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1613	Approved
0.7707	Intermediate Similarity	NPD2424	Discontinued
0.7692	Intermediate Similarity	NPD3787	Discontinued
0.7692	Intermediate Similarity	NPD6099	Approved
0.7692	Intermediate Similarity	NPD6100	Approved
0.7687	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD4908	Phase 1
0.7669	Intermediate Similarity	NPD3226	Approved
0.765	Intermediate Similarity	NPD6782	Approved
0.765	Intermediate Similarity	NPD6776	Approved
0.765	Intermediate Similarity	NPD6778	Approved
0.765	Intermediate Similarity	NPD6780	Approved
0.765	Intermediate Similarity	NPD6777	Approved
0.765	Intermediate Similarity	NPD6781	Approved
0.765	Intermediate Similarity	NPD6779	Approved
0.7643	Intermediate Similarity	NPD2346	Discontinued
0.761	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD7390	Discontinued
0.7576	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD2309	Approved
0.7548	Intermediate Similarity	NPD230	Phase 1
0.7544	Intermediate Similarity	NPD3926	Phase 2
0.753	Intermediate Similarity	NPD6844	Discontinued
0.7528	Intermediate Similarity	NPD8434	Phase 2
0.7528	Intermediate Similarity	NPD8150	Discontinued
0.7527	Intermediate Similarity	NPD7435	Discontinued
0.7513	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD3823	Discontinued
0.7485	Intermediate Similarity	NPD8455	Phase 2
0.7485	Intermediate Similarity	NPD5710	Approved
0.7485	Intermediate Similarity	NPD5711	Approved
0.7483	Intermediate Similarity	NPD1203	Approved
0.746	Intermediate Similarity	NPD7585	Approved
0.7459	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7458	Discontinued
0.7451	Intermediate Similarity	NPD6832	Phase 2
0.7451	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD1610	Phase 2
0.7444	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD1652	Phase 2
0.7434	Intermediate Similarity	NPD2798	Approved
0.7433	Intermediate Similarity	NPD7698	Approved
0.7433	Intermediate Similarity	NPD7697	Approved
0.7433	Intermediate Similarity	NPD7696	Phase 3
0.7432	Intermediate Similarity	NPD4361	Phase 2
0.7432	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD1548	Phase 1
0.7407	Intermediate Similarity	NPD7583	Approved
0.7405	Intermediate Similarity	NPD4308	Phase 3
0.7403	Intermediate Similarity	NPD3027	Phase 3
0.7394	Intermediate Similarity	NPD7871	Phase 2
0.7394	Intermediate Similarity	NPD7870	Phase 2
0.738	Intermediate Similarity	NPD6823	Phase 2
0.7377	Intermediate Similarity	NPD6534	Approved
0.7377	Intermediate Similarity	NPD6535	Approved
0.7374	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7701	Phase 2
0.7355	Intermediate Similarity	NPD6798	Discontinued
0.7355	Intermediate Similarity	NPD3268	Approved
0.7346	Intermediate Similarity	NPD6190	Approved
0.7345	Intermediate Similarity	NPD7685	Pre-registration
0.7344	Intermediate Similarity	NPD7783	Phase 2
0.7344	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD447	Suspended
0.7325	Intermediate Similarity	NPD1933	Approved
0.7321	Intermediate Similarity	NPD37	Approved
0.7317	Intermediate Similarity	NPD4661	Approved
0.7317	Intermediate Similarity	NPD4662	Approved
0.7314	Intermediate Similarity	NPD7228	Approved
0.731	Intermediate Similarity	NPD6234	Discontinued
0.7299	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD2403	Approved
0.7294	Intermediate Similarity	NPD4967	Phase 2
0.7294	Intermediate Similarity	NPD4966	Approved
0.7294	Intermediate Similarity	NPD4965	Approved
0.7292	Intermediate Similarity	NPD7874	Approved
0.7292	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4625	Phase 3
0.7289	Intermediate Similarity	NPD1653	Approved
0.7285	Intermediate Similarity	NPD9717	Approved
0.7278	Intermediate Similarity	NPD5761	Phase 2
0.7278	Intermediate Similarity	NPD5760	Phase 2
0.7262	Intermediate Similarity	NPD5889	Approved
0.7262	Intermediate Similarity	NPD5890	Approved
0.7258	Intermediate Similarity	NPD7699	Phase 2
0.7258	Intermediate Similarity	NPD7700	Phase 2
0.7255	Intermediate Similarity	NPD2797	Approved
0.7254	Intermediate Similarity	NPD7801	Approved
0.7253	Intermediate Similarity	NPD4287	Approved
0.7244	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD4288	Approved
0.7232	Intermediate Similarity	NPD1729	Discontinued
0.7225	Intermediate Similarity	NPD7199	Phase 2
0.7222	Intermediate Similarity	NPD2654	Approved
0.7219	Intermediate Similarity	NPD422	Phase 1
0.7215	Intermediate Similarity	NPD6355	Discontinued
0.7215	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6585	Discontinued
0.7197	Intermediate Similarity	NPD6233	Phase 2
0.719	Intermediate Similarity	NPD3225	Approved
0.7188	Intermediate Similarity	NPD651	Clinical (unspecified phase)

Structure

NPC469405 OpenBabel07101718292D 28 31 0 0 1 0 0 0 0 0999 V2000 1.1248 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 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 -4.3301 -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 -6.0622 -4.5000 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 -4.3301 -4.5000 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 -5.1962 -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 3 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 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 0.8660 -0.5000 0.0000 C 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 -3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44481785
ChEMBL	CHEMBL1077871
ZINC

Physicochemical Properties

Molecular Weight:	384.12
ALogP:	-1.6474
MLogP:	3
XLogP:	1.629
# Rotatable Bonds:	8
Polar Surface Area:	105.45
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	28

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