NPASS Natural Product

Natural Product: NPC471676

Natural Product ID:	NPC471676
Common Name:	1-(3,5-Dihydroxy-2,2-Dimethylchroman-6-Yl)-3-(4-Methoxyphenyl)Propan-1-One
IUPAC Name:	1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-methoxyphenyl)propan-1-one
Synonyms:
Molecular Formula:	C21H24O5
Standard InCHIKey:	SXUATLUQEIRYSG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H24O5/c1-21(2)19(23)12-16-18(26-21)11-9-15(20(16)24)17(22)10-6-13-4-7-14(25-3)8-5-13/h4-5,7-9,11,19,23-24H,6,10,12H2,1-3H3
Canonical SMILES:	COc1ccc(cc1)CCC(=O)c1ccc2c(c1O)CC(C(O2)(C)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
NPO4010	Flemingia philippinensis	Species	Fabaceae	Eukaryota	roots			PMID[24412339]

Biological Activity

Activity Type	# Activity
IC50	2
Ki	2

Activity Type	# Activity
Individual Protein	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Ki	=	9360	nM	22212722
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	18400	nM	17489580
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	Ki	=	13300	nM	20498315
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	32600	nM	20498315

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 NPC471676 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	270
0.1-0.2	1057
0.2-0.3	2119
0.3-0.4	4938
0.4-0.5	7656
0.5-0.6	3270
0.6-0.7	3269
0.7-0.8	4296
0.8-0.85	1714
0.85-0.9	1537
0.9-0.95	656
0.95-1	107

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC472420
1.0	High Similarity	NPC263384
1.0	High Similarity	NPC472422
1.0	High Similarity	NPC244577
0.9863	High Similarity	NPC223701
0.9863	High Similarity	NPC472583
0.9863	High Similarity	NPC7989
0.9862	High Similarity	NPC471677
0.9796	High Similarity	NPC477958
0.9795	High Similarity	NPC171651
0.9795	High Similarity	NPC243171
0.9795	High Similarity	NPC35567
0.9795	High Similarity	NPC473996
0.9795	High Similarity	NPC475790
0.9728	High Similarity	NPC469405
0.9728	High Similarity	NPC293286
0.9726	High Similarity	NPC254412
0.9726	High Similarity	NPC262038
0.9726	High Similarity	NPC319910
0.9726	High Similarity	NPC472423
0.9726	High Similarity	NPC474744
0.9726	High Similarity	NPC474023
0.9726	High Similarity	NPC472636
0.9726	High Similarity	NPC278476
0.9726	High Similarity	NPC262039
0.9726	High Similarity	NPC472580
0.9726	High Similarity	NPC474021
0.9726	High Similarity	NPC474772
0.9724	High Similarity	NPC472628
0.9724	High Similarity	NPC89442
0.9722	High Similarity	NPC472627
0.9662	High Similarity	NPC470681
0.9662	High Similarity	NPC259710
0.9662	High Similarity	NPC304207
0.9662	High Similarity	NPC217706
0.9662	High Similarity	NPC48579
0.9662	High Similarity	NPC207809
0.966	High Similarity	NPC285623
0.966	High Similarity	NPC217149
0.966	High Similarity	NPC161881
0.966	High Similarity	NPC10807
0.966	High Similarity	NPC216035
0.966	High Similarity	NPC327269
0.966	High Similarity	NPC31627
0.966	High Similarity	NPC56232
0.966	High Similarity	NPC150123
0.966	High Similarity	NPC477957
0.966	High Similarity	NPC244583
0.966	High Similarity	NPC138288
0.966	High Similarity	NPC476238
0.9658	High Similarity	NPC472421
0.9658	High Similarity	NPC105136
0.9653	High Similarity	NPC472629
0.9653	High Similarity	NPC316769
0.9597	High Similarity	NPC215917
0.9597	High Similarity	NPC10754
0.9597	High Similarity	NPC208152
0.9597	High Similarity	NPC20530
0.9597	High Similarity	NPC78492
0.9595	High Similarity	NPC180301
0.9595	High Similarity	NPC248793
0.9592	High Similarity	NPC328740
0.9592	High Similarity	NPC289774
0.9592	High Similarity	NPC209846
0.9592	High Similarity	NPC477897
0.9592	High Similarity	NPC471675
0.9586	High Similarity	NPC51070
0.9586	High Similarity	NPC91902
0.9586	High Similarity	NPC473133
0.9586	High Similarity	NPC85773
0.9586	High Similarity	NPC47388
0.9586	High Similarity	NPC222298
0.9586	High Similarity	NPC470670
0.9583	High Similarity	NPC470890
0.9583	High Similarity	NPC124780
0.9583	High Similarity	NPC87486
0.9583	High Similarity	NPC209040
0.9536	High Similarity	NPC471976
0.953	High Similarity	NPC304745
0.953	High Similarity	NPC111341
0.953	High Similarity	NPC477530
0.9527	High Similarity	NPC256141
0.9527	High Similarity	NPC210597
0.9524	High Similarity	NPC124478
0.9524	High Similarity	NPC61258
0.9524	High Similarity	NPC177308
0.9521	High Similarity	NPC10097
0.9517	High Similarity	NPC474302
0.9514	High Similarity	NPC166138
0.9514	High Similarity	NPC106985
0.9514	High Similarity	NPC175504
0.9514	High Similarity	NPC257097
0.9514	High Similarity	NPC221432
0.9514	High Similarity	NPC150408
0.9514	High Similarity	NPC164980
0.9514	High Similarity	NPC316816
0.9514	High Similarity	NPC478086
0.9514	High Similarity	NPC310130
0.9514	High Similarity	NPC75049
0.9514	High Similarity	NPC18585
0.9514	High Similarity	NPC91560
0.9514	High Similarity	NPC39329
0.9514	High Similarity	NPC149026
0.9514	High Similarity	NPC143896
0.9514	High Similarity	NPC214166
0.9514	High Similarity	NPC169591
0.9514	High Similarity	NPC68104
0.9474	High Similarity	NPC3629
0.9463	High Similarity	NPC311579
0.9463	High Similarity	NPC268193
0.9463	High Similarity	NPC112701
0.9463	High Similarity	NPC326592
0.9463	High Similarity	NPC20907
0.9463	High Similarity	NPC236756
0.9463	High Similarity	NPC244250
0.9463	High Similarity	NPC100134
0.9463	High Similarity	NPC209760
0.9463	High Similarity	NPC109594
0.9459	High Similarity	NPC471229
0.9456	High Similarity	NPC5173
0.9456	High Similarity	NPC307052
0.9456	High Similarity	NPC139966
0.9452	High Similarity	NPC473077
0.9452	High Similarity	NPC296998
0.9452	High Similarity	NPC176869
0.9452	High Similarity	NPC3779
0.9452	High Similarity	NPC122828
0.9452	High Similarity	NPC211466
0.9452	High Similarity	NPC476182
0.9452	High Similarity	NPC23728
0.9452	High Similarity	NPC472918
0.9452	High Similarity	NPC40086
0.9452	High Similarity	NPC44721
0.9452	High Similarity	NPC110303
0.9452	High Similarity	NPC14875
0.9448	High Similarity	NPC236766
0.9448	High Similarity	NPC473015
0.9448	High Similarity	NPC197252
0.9448	High Similarity	NPC131568
0.9448	High Similarity	NPC473013
0.9448	High Similarity	NPC224714
0.9448	High Similarity	NPC131579
0.9444	High Similarity	NPC66515
0.9444	High Similarity	NPC296917
0.9444	High Similarity	NPC306829
0.9444	High Similarity	NPC32739
0.9444	High Similarity	NPC76372
0.9444	High Similarity	NPC324436
0.9444	High Similarity	NPC107572
0.9444	High Similarity	NPC324134
0.9444	High Similarity	NPC166934
0.9444	High Similarity	NPC194432
0.9444	High Similarity	NPC161506
0.9444	High Similarity	NPC265040
0.9444	High Similarity	NPC37496
0.9444	High Similarity	NPC177354
0.9444	High Similarity	NPC167624
0.9444	High Similarity	NPC227579
0.9444	High Similarity	NPC228504
0.9444	High Similarity	NPC220998
0.9444	High Similarity	NPC76338
0.9444	High Similarity	NPC78
0.9444	High Similarity	NPC166482
0.9444	High Similarity	NPC223500
0.9444	High Similarity	NPC147145
0.9444	High Similarity	NPC10937
0.9444	High Similarity	NPC40833
0.9444	High Similarity	NPC64915
0.9444	High Similarity	NPC328164
0.9444	High Similarity	NPC182852
0.9444	High Similarity	NPC144499
0.9444	High Similarity	NPC1089
0.9444	High Similarity	NPC125855
0.9444	High Similarity	NPC148757
0.9412	High Similarity	NPC474033
0.9412	High Similarity	NPC474034
0.9408	High Similarity	NPC475784
0.9404	High Similarity	NPC27337
0.9404	High Similarity	NPC474055
0.9404	High Similarity	NPC23817
0.9404	High Similarity	NPC472598
0.9404	High Similarity	NPC291508
0.94	High Similarity	NPC321779
0.94	High Similarity	NPC476169
0.94	High Similarity	NPC471116
0.9392	High Similarity	NPC267117
0.9392	High Similarity	NPC180351
0.9392	High Similarity	NPC472633
0.9388	High Similarity	NPC160821
0.9388	High Similarity	NPC39195
0.9388	High Similarity	NPC132592
0.9388	High Similarity	NPC6511
0.9388	High Similarity	NPC168085
0.9384	High Similarity	NPC67805
0.9384	High Similarity	NPC148011
0.9384	High Similarity	NPC290133
0.9384	High Similarity	NPC176229
0.9384	High Similarity	NPC187282
0.9384	High Similarity	NPC195621
0.9384	High Similarity	NPC214774

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471676 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	811
0.2-0.3	1504
0.3-0.4	2403
0.4-0.5	2140
0.5-0.6	1195
0.6-0.7	550
0.7-0.8	215
0.8-0.85	27
0.85-0.9	23
0.9-0.95	10
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9524	High Similarity	NPD4380	Phase 2
0.9333	High Similarity	NPD2393	Clinical (unspecified phase)
0.9276	High Similarity	NPD7075	Discontinued
0.9205	High Similarity	NPD7096	Clinical (unspecified phase)
0.9184	High Similarity	NPD4378	Clinical (unspecified phase)
0.9167	High Similarity	NPD1549	Phase 2
0.915	High Similarity	NPD4381	Clinical (unspecified phase)
0.9139	High Similarity	NPD1934	Approved
0.9097	High Similarity	NPD1552	Clinical (unspecified phase)
0.9097	High Similarity	NPD1550	Clinical (unspecified phase)
0.9013	High Similarity	NPD6801	Discontinued
0.8926	High Similarity	NPD7410	Clinical (unspecified phase)
0.8897	High Similarity	NPD2796	Approved
0.8896	High Similarity	NPD8443	Clinical (unspecified phase)
0.8875	High Similarity	NPD7804	Clinical (unspecified phase)
0.8828	High Similarity	NPD1510	Phase 2
0.8824	High Similarity	NPD7411	Suspended
0.8805	High Similarity	NPD6167	Clinical (unspecified phase)
0.8805	High Similarity	NPD6166	Phase 2
0.8805	High Similarity	NPD6168	Clinical (unspecified phase)
0.8733	High Similarity	NPD6799	Approved
0.871	High Similarity	NPD7819	Suspended
0.871	High Similarity	NPD2801	Approved
0.8681	High Similarity	NPD1240	Approved
0.8609	High Similarity	NPD1511	Approved
0.8599	High Similarity	NPD3882	Suspended
0.8598	High Similarity	NPD6559	Discontinued
0.8589	High Similarity	NPD7074	Phase 3
0.858	High Similarity	NPD3818	Discontinued
0.8562	High Similarity	NPD1607	Approved
0.8553	High Similarity	NPD5494	Approved
0.8528	High Similarity	NPD7054	Approved
0.8516	High Similarity	NPD6599	Discontinued
0.85	High Similarity	NPD6959	Discontinued
0.8497	Intermediate Similarity	NPD1512	Approved
0.8481	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD7472	Approved
0.8457	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD5403	Approved
0.8424	Intermediate Similarity	NPD6797	Phase 2
0.8418	Intermediate Similarity	NPD3817	Phase 2
0.8373	Intermediate Similarity	NPD7251	Discontinued
0.8365	Intermediate Similarity	NPD7768	Phase 2
0.8344	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7808	Phase 3
0.8312	Intermediate Similarity	NPD5401	Approved
0.8303	Intermediate Similarity	NPD5844	Phase 1
0.8302	Intermediate Similarity	NPD5402	Approved
0.8289	Intermediate Similarity	NPD4628	Phase 3
0.8224	Intermediate Similarity	NPD2800	Approved
0.8214	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8199	Intermediate Similarity	NPD3749	Approved
0.817	Intermediate Similarity	NPD3750	Approved
0.8146	Intermediate Similarity	NPD1551	Phase 2
0.8146	Intermediate Similarity	NPD2935	Discontinued
0.811	Intermediate Similarity	NPD6232	Discontinued
0.8095	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD920	Approved
0.8072	Intermediate Similarity	NPD7473	Discontinued
0.8041	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD5953	Discontinued
0.7987	Intermediate Similarity	NPD1243	Approved
0.7976	Intermediate Similarity	NPD7286	Phase 2
0.7962	Intermediate Similarity	NPD2534	Approved
0.7962	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD2533	Approved
0.7962	Intermediate Similarity	NPD2532	Approved
0.7961	Intermediate Similarity	NPD2799	Discontinued
0.7949	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD6651	Approved
0.7943	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD1613	Approved
0.7922	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD2313	Discontinued
0.7917	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7869	Intermediate Similarity	NPD7584	Approved
0.7865	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD2344	Approved
0.7853	Intermediate Similarity	NPD4363	Phase 3
0.7853	Intermediate Similarity	NPD4360	Phase 2
0.7843	Intermediate Similarity	NPD3748	Approved
0.7843	Intermediate Similarity	NPD7033	Discontinued
0.7831	Intermediate Similarity	NPD1247	Approved
0.7818	Intermediate Similarity	NPD919	Approved
0.7815	Intermediate Similarity	NPD943	Approved
0.7811	Intermediate Similarity	NPD3751	Discontinued
0.7806	Intermediate Similarity	NPD2424	Discontinued
0.7792	Intermediate Similarity	NPD6100	Approved
0.7792	Intermediate Similarity	NPD6099	Approved
0.7791	Intermediate Similarity	NPD1465	Phase 2
0.7785	Intermediate Similarity	NPD4908	Phase 1
0.7764	Intermediate Similarity	NPD3226	Approved
0.7763	Intermediate Similarity	NPD5124	Phase 1
0.7763	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD8312	Approved
0.7746	Intermediate Similarity	NPD8313	Approved
0.7742	Intermediate Similarity	NPD2346	Discontinued
0.7727	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD1203	Approved
0.7679	Intermediate Similarity	NPD3787	Discontinued
0.7674	Intermediate Similarity	NPD3823	Discontinued
0.7671	Intermediate Similarity	NPD1610	Phase 2
0.7669	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD6832	Phase 2
0.7667	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2309	Approved
0.7637	Intermediate Similarity	NPD6782	Approved
0.7637	Intermediate Similarity	NPD6777	Approved
0.7637	Intermediate Similarity	NPD6778	Approved
0.7637	Intermediate Similarity	NPD6776	Approved
0.7637	Intermediate Similarity	NPD6781	Approved
0.7637	Intermediate Similarity	NPD6779	Approved
0.7637	Intermediate Similarity	NPD6780	Approved
0.7633	Intermediate Similarity	NPD3926	Phase 2
0.7616	Intermediate Similarity	NPD3027	Phase 3
0.7614	Intermediate Similarity	NPD8434	Phase 2
0.76	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD8455	Phase 2
0.7566	Intermediate Similarity	NPD6798	Discontinued
0.7562	Intermediate Similarity	NPD7390	Discontinued
0.7546	Intermediate Similarity	NPD7458	Discontinued
0.7546	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7541	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD2798	Approved
0.7532	Intermediate Similarity	NPD1652	Phase 2
0.7532	Intermediate Similarity	NPD230	Phase 1
0.7532	Intermediate Similarity	NPD1933	Approved
0.7531	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1548	Phase 1
0.7516	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD4662	Approved
0.7516	Intermediate Similarity	NPD4661	Approved
0.7514	Intermediate Similarity	NPD4361	Phase 2
0.7514	Intermediate Similarity	NPD8150	Discontinued
0.7514	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7435	Discontinued
0.75	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD4308	Phase 3
0.75	Intermediate Similarity	NPD9717	Approved
0.7471	Intermediate Similarity	NPD5710	Approved
0.7471	Intermediate Similarity	NPD5711	Approved
0.7451	Intermediate Similarity	NPD3268	Approved
0.7447	Intermediate Similarity	NPD7585	Approved
0.7438	Intermediate Similarity	NPD6190	Approved
0.743	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD7698	Approved
0.7419	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD7697	Approved
0.7419	Intermediate Similarity	NPD7696	Phase 3
0.7419	Intermediate Similarity	NPD6355	Discontinued
0.7419	Intermediate Similarity	NPD447	Suspended
0.7414	Intermediate Similarity	NPD1729	Discontinued
0.7412	Intermediate Similarity	NPD7199	Phase 2
0.741	Intermediate Similarity	NPD6844	Discontinued
0.7407	Intermediate Similarity	NPD8151	Discontinued
0.7403	Intermediate Similarity	NPD6233	Phase 2
0.7394	Intermediate Similarity	NPD7583	Approved
0.738	Intermediate Similarity	NPD7870	Phase 2
0.738	Intermediate Similarity	NPD7871	Phase 2
0.7378	Intermediate Similarity	NPD1653	Approved
0.7366	Intermediate Similarity	NPD6823	Phase 2
0.7365	Intermediate Similarity	NPD5761	Phase 2
0.7365	Intermediate Similarity	NPD5760	Phase 2
0.7363	Intermediate Similarity	NPD6535	Approved
0.7363	Intermediate Similarity	NPD6534	Approved
0.7362	Intermediate Similarity	NPD5049	Phase 3
0.736	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7354	Intermediate Similarity	NPD7701	Phase 2
0.7351	Intermediate Similarity	NPD2797	Approved
0.7338	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7783	Phase 2
0.733	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2354	Approved
0.7329	Intermediate Similarity	NPD3887	Approved
0.7325	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4536	Approved
0.7325	Intermediate Similarity	NPD4538	Approved
0.7318	Intermediate Similarity	NPD3863	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD422	Phase 1
0.7312	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD2654	Approved
0.7305	Intermediate Similarity	NPD37	Approved
0.7296	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD6234	Discontinued
0.7283	Intermediate Similarity	NPD2403	Approved
0.7283	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD9545	Approved
0.7278	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD4967	Phase 2
0.7278	Intermediate Similarity	NPD4965	Approved
0.7278	Intermediate Similarity	NPD4966	Approved
0.7277	Intermediate Similarity	NPD7874	Approved
0.7277	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD3972	Approved

Structure

NPC471676 OpenBabel07101718182D 26 28 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 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 -0.8660 -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 -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 3 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 -3.4641 -3.0000 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76328261
ChEMBL	CHEMBL3103545
ZINC

Physicochemical Properties

Molecular Weight:	356.16
ALogP:	-0.687
MLogP:	3.22
XLogP:	3.592
# Rotatable Bonds:	10
Polar Surface Area:	75.99
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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