NPASS Natural Product

Natural Product: NPC24136

Natural Product ID:	NPC24136
Common Name:	(2S)-5,7,3',5'-Tetrahydroxy-8-[3'',8''-Dimethylocta-2''(E),7''-Dienyl]Flavonone
IUPAC Name:	(2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C25H28O6
Standard InCHIKey:	CUAHQWHCZQIDAM-KETROQBRSA-N
Standard InCHI:	InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
Canonical SMILES:	C/C(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1cc(O)cc(c1)O)O)/CCC=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
NPO18288	Macaranga bicolor	Species	Euphorbiaceae	Eukaryota				PMID[21275386]

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
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	15500	nM	21275386

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 NPC24136 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	261
0.1-0.2	1155
0.2-0.3	2132
0.3-0.4	5211
0.4-0.5	7961
0.5-0.6	2642
0.6-0.7	3406
0.7-0.8	4178
0.8-0.85	1580
0.85-0.9	1554
0.9-0.95	705
0.95-1	104

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC187282
1.0	High Similarity	NPC290133
0.9786	High Similarity	NPC470890
0.9784	High Similarity	NPC73028
0.972	High Similarity	NPC472633
0.9716	High Similarity	NPC472629
0.9712	High Similarity	NPC258630
0.9712	High Similarity	NPC17170
0.9712	High Similarity	NPC156190
0.9712	High Similarity	NPC166689
0.9712	High Similarity	NPC96408
0.9712	High Similarity	NPC279650
0.9645	High Similarity	NPC87486
0.9645	High Similarity	NPC124780
0.9645	High Similarity	NPC224714
0.9643	High Similarity	NPC37496
0.9643	High Similarity	NPC10937
0.9643	High Similarity	NPC324436
0.9643	High Similarity	NPC228504
0.9643	High Similarity	NPC223500
0.9643	High Similarity	NPC76372
0.9643	High Similarity	NPC328164
0.9643	High Similarity	NPC64915
0.9643	High Similarity	NPC227579
0.9643	High Similarity	NPC1089
0.9643	High Similarity	NPC265040
0.9643	High Similarity	NPC161506
0.9643	High Similarity	NPC40833
0.9643	High Similarity	NPC32739
0.9643	High Similarity	NPC182852
0.9643	High Similarity	NPC78
0.9643	High Similarity	NPC220998
0.9643	High Similarity	NPC66515
0.9643	High Similarity	NPC166482
0.9643	High Similarity	NPC148757
0.9643	High Similarity	NPC107572
0.9643	High Similarity	NPC296917
0.9643	High Similarity	NPC306829
0.9643	High Similarity	NPC194432
0.9643	High Similarity	NPC324134
0.9643	High Similarity	NPC166934
0.9643	High Similarity	NPC177354
0.9643	High Similarity	NPC76338
0.9643	High Similarity	NPC125855
0.9643	High Similarity	NPC167624
0.964	High Similarity	NPC182421
0.9586	High Similarity	NPC106976
0.9583	High Similarity	NPC37348
0.9574	High Similarity	NPC68104
0.9574	High Similarity	NPC81697
0.9574	High Similarity	NPC175504
0.9574	High Similarity	NPC125894
0.9574	High Similarity	NPC143896
0.9574	High Similarity	NPC75049
0.9574	High Similarity	NPC257097
0.9574	High Similarity	NPC85162
0.9574	High Similarity	NPC221432
0.9574	High Similarity	NPC278249
0.9574	High Similarity	NPC91560
0.9574	High Similarity	NPC150408
0.9574	High Similarity	NPC478086
0.9574	High Similarity	NPC223812
0.9574	High Similarity	NPC164980
0.9574	High Similarity	NPC316816
0.9574	High Similarity	NPC39329
0.9574	High Similarity	NPC149026
0.9574	High Similarity	NPC185276
0.9574	High Similarity	NPC214166
0.9574	High Similarity	NPC310130
0.9574	High Similarity	NPC107177
0.9574	High Similarity	NPC169591
0.9574	High Similarity	NPC77794
0.9571	High Similarity	NPC4743
0.9571	High Similarity	NPC324386
0.9571	High Similarity	NPC312391
0.9571	High Similarity	NPC248372
0.9571	High Similarity	NPC213322
0.9571	High Similarity	NPC110038
0.9568	High Similarity	NPC140890
0.9521	High Similarity	NPC298692
0.9521	High Similarity	NPC213896
0.9521	High Similarity	NPC192083
0.9521	High Similarity	NPC74924
0.9517	High Similarity	NPC232645
0.9517	High Similarity	NPC72958
0.9514	High Similarity	NPC266499
0.951	High Similarity	NPC296998
0.951	High Similarity	NPC308200
0.951	High Similarity	NPC10990
0.951	High Similarity	NPC473077
0.951	High Similarity	NPC300988
0.9507	High Similarity	NPC131568
0.9507	High Similarity	NPC131579
0.9507	High Similarity	NPC473015
0.9507	High Similarity	NPC271288
0.9507	High Similarity	NPC197252
0.9507	High Similarity	NPC473014
0.9507	High Similarity	NPC235217
0.9507	High Similarity	NPC209040
0.9507	High Similarity	NPC236766
0.9507	High Similarity	NPC473013
0.95	High Similarity	NPC188243
0.95	High Similarity	NPC6407
0.95	High Similarity	NPC110228
0.9456	High Similarity	NPC321779
0.9456	High Similarity	NPC45849
0.9456	High Similarity	NPC200761
0.9456	High Similarity	NPC477503
0.9456	High Similarity	NPC470327
0.9456	High Similarity	NPC226025
0.9452	High Similarity	NPC87708
0.9448	High Similarity	NPC338131
0.9444	High Similarity	NPC145467
0.9444	High Similarity	NPC168085
0.9444	High Similarity	NPC186397
0.9444	High Similarity	NPC39195
0.9444	High Similarity	NPC37135
0.9441	High Similarity	NPC470132
0.9441	High Similarity	NPC142405
0.9441	High Similarity	NPC20488
0.9441	High Similarity	NPC267375
0.9441	High Similarity	NPC470134
0.9441	High Similarity	NPC176229
0.9441	High Similarity	NPC214774
0.9441	High Similarity	NPC127059
0.9441	High Similarity	NPC470133
0.9441	High Similarity	NPC470131
0.9441	High Similarity	NPC67805
0.9441	High Similarity	NPC473078
0.9441	High Similarity	NPC285630
0.9441	High Similarity	NPC470647
0.9441	High Similarity	NPC88964
0.9441	High Similarity	NPC111786
0.9441	High Similarity	NPC312973
0.9441	High Similarity	NPC301276
0.9441	High Similarity	NPC54577
0.9441	High Similarity	NPC195621
0.9441	High Similarity	NPC475052
0.9441	High Similarity	NPC83357
0.9441	High Similarity	NPC246948
0.9441	High Similarity	NPC109183
0.9437	High Similarity	NPC166138
0.9437	High Similarity	NPC106985
0.9437	High Similarity	NPC18585
0.9433	High Similarity	NPC3188
0.9429	High Similarity	NPC222342
0.9429	High Similarity	NPC225153
0.9429	High Similarity	NPC20709
0.9429	High Similarity	NPC310135
0.9429	High Similarity	NPC150648
0.9429	High Similarity	NPC274784
0.9429	High Similarity	NPC265871
0.9429	High Similarity	NPC329203
0.9392	High Similarity	NPC291878
0.9392	High Similarity	NPC470328
0.9392	High Similarity	NPC278778
0.9392	High Similarity	NPC472626
0.9392	High Similarity	NPC209614
0.9392	High Similarity	NPC35038
0.9392	High Similarity	NPC78492
0.9392	High Similarity	NPC208152
0.9392	High Similarity	NPC195796
0.9388	High Similarity	NPC193200
0.9384	High Similarity	NPC474023
0.9384	High Similarity	NPC472636
0.9384	High Similarity	NPC262038
0.9384	High Similarity	NPC471676
0.9384	High Similarity	NPC263384
0.9384	High Similarity	NPC472422
0.9384	High Similarity	NPC262039
0.9384	High Similarity	NPC474021
0.9384	High Similarity	NPC244577
0.9384	High Similarity	NPC254412
0.9384	High Similarity	NPC319910
0.9384	High Similarity	NPC278476
0.9384	High Similarity	NPC471677
0.9384	High Similarity	NPC472420
0.9379	High Similarity	NPC471114
0.9379	High Similarity	NPC317492
0.9379	High Similarity	NPC223988
0.9379	High Similarity	NPC473016
0.9379	High Similarity	NPC5173
0.9375	High Similarity	NPC23728
0.9375	High Similarity	NPC472627
0.9375	High Similarity	NPC110303
0.9375	High Similarity	NPC283234
0.9371	High Similarity	NPC39045
0.9371	High Similarity	NPC470136
0.9371	High Similarity	NPC470135
0.9371	High Similarity	NPC216538
0.9371	High Similarity	NPC311144
0.9371	High Similarity	NPC319752
0.9371	High Similarity	NPC273538
0.9366	High Similarity	NPC144499
0.9366	High Similarity	NPC147145
0.9366	High Similarity	NPC310340
0.9362	High Similarity	NPC69769
0.9362	High Similarity	NPC159275
0.9362	High Similarity	NPC284550
0.9362	High Similarity	NPC241100

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC24136 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	273
0.1-0.2	887
0.2-0.3	1472
0.3-0.4	2398
0.4-0.5	2114
0.5-0.6	1160
0.6-0.7	591
0.7-0.8	192
0.8-0.85	42
0.85-0.9	22
0.9-0.95	9
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9521	High Similarity	NPD2393	Clinical (unspecified phase)
0.9371	High Similarity	NPD4378	Clinical (unspecified phase)
0.9286	High Similarity	NPD1550	Clinical (unspecified phase)
0.9286	High Similarity	NPD1552	Clinical (unspecified phase)
0.922	High Similarity	NPD1549	Phase 2
0.9189	High Similarity	NPD1934	Approved
0.9067	High Similarity	NPD8443	Clinical (unspecified phase)
0.9054	High Similarity	NPD4380	Phase 2
0.902	High Similarity	NPD6959	Discontinued
0.9	High Similarity	NPD7819	Suspended
0.8947	High Similarity	NPD7075	Discontinued
0.8944	High Similarity	NPD2796	Approved
0.8874	High Similarity	NPD7096	Clinical (unspecified phase)
0.8873	High Similarity	NPD1510	Phase 2
0.8867	High Similarity	NPD7411	Suspended
0.8844	High Similarity	NPD7410	Clinical (unspecified phase)
0.8776	High Similarity	NPD1511	Approved
0.875	High Similarity	NPD2801	Approved
0.8726	High Similarity	NPD6166	Phase 2
0.8726	High Similarity	NPD6168	Clinical (unspecified phase)
0.8726	High Similarity	NPD6167	Clinical (unspecified phase)
0.8723	High Similarity	NPD1240	Approved
0.8701	High Similarity	NPD4381	Clinical (unspecified phase)
0.8658	High Similarity	NPD1512	Approved
0.8601	High Similarity	NPD1607	Approved
0.859	High Similarity	NPD5494	Approved
0.8562	High Similarity	NPD7804	Clinical (unspecified phase)
0.8562	High Similarity	NPD6801	Discontinued
0.8516	High Similarity	NPD4868	Clinical (unspecified phase)
0.8516	High Similarity	NPD3882	Suspended
0.8509	High Similarity	NPD7074	Phase 3
0.8503	High Similarity	NPD2800	Approved
0.8491	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD2533	Approved
0.8467	Intermediate Similarity	NPD2534	Approved
0.8467	Intermediate Similarity	NPD2532	Approved
0.8452	Intermediate Similarity	NPD3817	Phase 2
0.8447	Intermediate Similarity	NPD7054	Approved
0.8435	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD2935	Discontinued
0.8405	Intermediate Similarity	NPD6559	Discontinued
0.84	Intermediate Similarity	NPD6799	Approved
0.8397	Intermediate Similarity	NPD7768	Phase 2
0.8395	Intermediate Similarity	NPD7472	Approved
0.8385	Intermediate Similarity	NPD3818	Discontinued
0.8378	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD6797	Phase 2
0.8293	Intermediate Similarity	NPD7251	Discontinued
0.825	Intermediate Similarity	NPD6232	Discontinued
0.8242	Intermediate Similarity	NPD7808	Phase 3
0.8221	Intermediate Similarity	NPD5844	Phase 1
0.8219	Intermediate Similarity	NPD6651	Approved
0.821	Intermediate Similarity	NPD7473	Discontinued
0.82	Intermediate Similarity	NPD3750	Approved
0.8194	Intermediate Similarity	NPD6599	Discontinued
0.8194	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD6100	Approved
0.8176	Intermediate Similarity	NPD6099	Approved
0.8176	Intermediate Similarity	NPD1551	Phase 2
0.8133	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8133	Intermediate Similarity	NPD1243	Approved
0.8117	Intermediate Similarity	NPD920	Approved
0.8113	Intermediate Similarity	NPD3749	Approved
0.8108	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD5402	Approved
0.8069	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD7390	Discontinued
0.8024	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD3226	Approved
0.8012	Intermediate Similarity	NPD5953	Discontinued
0.8012	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5403	Approved
0.8	Intermediate Similarity	NPD2346	Discontinued
0.8	Intermediate Similarity	NPD7286	Phase 2
0.7987	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD2799	Discontinued
0.7974	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD2313	Discontinued
0.7943	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD4908	Phase 1
0.7914	Intermediate Similarity	NPD5711	Approved
0.7914	Intermediate Similarity	NPD5710	Approved
0.7881	Intermediate Similarity	NPD2344	Approved
0.7874	Intermediate Similarity	NPD4360	Phase 2
0.7874	Intermediate Similarity	NPD4363	Phase 3
0.7871	Intermediate Similarity	NPD5401	Approved
0.7867	Intermediate Similarity	NPD3748	Approved
0.7853	Intermediate Similarity	NPD1247	Approved
0.7843	Intermediate Similarity	NPD4628	Phase 3
0.7843	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD919	Approved
0.7838	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD943	Approved
0.7838	Intermediate Similarity	NPD1613	Approved
0.7817	Intermediate Similarity	NPD1610	Phase 2
0.7812	Intermediate Similarity	NPD1465	Phase 2
0.7799	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD4625	Phase 3
0.7748	Intermediate Similarity	NPD7033	Discontinued
0.774	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD1203	Approved
0.7687	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD6832	Phase 2
0.7677	Intermediate Similarity	NPD2309	Approved
0.7673	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD230	Phase 1
0.7667	Intermediate Similarity	NPD5124	Phase 1
0.7667	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD1548	Phase 1
0.7657	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD3926	Phase 2
0.7619	Intermediate Similarity	NPD2861	Phase 2
0.759	Intermediate Similarity	NPD7229	Phase 3
0.7586	Intermediate Similarity	NPD4749	Approved
0.7584	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD3268	Approved
0.7558	Intermediate Similarity	NPD8312	Approved
0.7558	Intermediate Similarity	NPD8313	Approved
0.7556	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD2798	Approved
0.7548	Intermediate Similarity	NPD2654	Approved
0.7547	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6844	Discontinued
0.7528	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD4361	Phase 2
0.7517	Intermediate Similarity	NPD3027	Phase 3
0.7517	Intermediate Similarity	NPD1608	Approved
0.7517	Intermediate Similarity	NPD9717	Approved
0.7515	Intermediate Similarity	NPD3751	Discontinued
0.7486	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD3787	Discontinued
0.7483	Intermediate Similarity	NPD2797	Approved
0.7448	Intermediate Similarity	NPD422	Phase 1
0.7448	Intermediate Similarity	NPD1201	Approved
0.7434	Intermediate Similarity	NPD447	Suspended
0.7427	Intermediate Similarity	NPD1729	Discontinued
0.7423	Intermediate Similarity	NPD37	Approved
0.741	Intermediate Similarity	NPD6234	Discontinued
0.7405	Intermediate Similarity	NPD7584	Approved
0.7403	Intermediate Similarity	NPD4308	Phase 3
0.7394	Intermediate Similarity	NPD4966	Approved
0.7394	Intermediate Similarity	NPD4965	Approved
0.7394	Intermediate Similarity	NPD4967	Phase 2
0.7372	Intermediate Similarity	NPD2424	Discontinued
0.7365	Intermediate Similarity	NPD1470	Approved
0.7363	Intermediate Similarity	NPD6777	Approved
0.7363	Intermediate Similarity	NPD6780	Approved
0.7363	Intermediate Similarity	NPD6778	Approved
0.7363	Intermediate Similarity	NPD6781	Approved
0.7363	Intermediate Similarity	NPD6776	Approved
0.7363	Intermediate Similarity	NPD6782	Approved
0.7363	Intermediate Similarity	NPD6779	Approved
0.7358	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD5406	Approved
0.7355	Intermediate Similarity	NPD5404	Approved
0.7355	Intermediate Similarity	NPD5408	Approved
0.7355	Intermediate Similarity	NPD5405	Approved
0.7351	Intermediate Similarity	NPD411	Approved
0.7351	Intermediate Similarity	NPD6798	Discontinued
0.7346	Intermediate Similarity	NPD7458	Discontinued
0.7345	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD8151	Discontinued
0.7325	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD7199	Phase 2
0.732	Intermediate Similarity	NPD1933	Approved
0.731	Intermediate Similarity	NPD17	Approved
0.7308	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD3225	Approved
0.7292	Intermediate Similarity	NPD9545	Approved
0.729	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD3972	Approved
0.7273	Intermediate Similarity	NPD5761	Phase 2
0.7273	Intermediate Similarity	NPD5760	Phase 2
0.7273	Intermediate Similarity	NPD8455	Phase 2
0.7267	Intermediate Similarity	NPD6273	Approved
0.7256	Intermediate Similarity	NPD5890	Approved
0.7256	Intermediate Similarity	NPD5889	Approved
0.7255	Intermediate Similarity	NPD4060	Phase 1
0.7248	Intermediate Similarity	NPD3267	Approved
0.7248	Intermediate Similarity	NPD3266	Approved
0.7243	Intermediate Similarity	NPD7698	Approved
0.7243	Intermediate Similarity	NPD7696	Phase 3
0.7243	Intermediate Similarity	NPD7435	Discontinued
0.7243	Intermediate Similarity	NPD7697	Approved
0.7241	Intermediate Similarity	NPD6104	Discontinued
0.7237	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8434	Phase 2
0.7232	Intermediate Similarity	NPD8150	Discontinued
0.7229	Intermediate Similarity	NPD4288	Approved
0.7215	Intermediate Similarity	NPD1652	Phase 2
0.7209	Intermediate Similarity	NPD7228	Approved
0.7209	Intermediate Similarity	NPD7177	Discontinued
0.7209	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6355	Discontinued
0.7205	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD7870	Phase 2

Structure

CID24136 OpenBabel06191715352D 31 33 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 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 5.1962 3.0000 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 2.5981 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 -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 -3.4641 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 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -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 1.7321 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 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 -0.8660 -0.5000 0.0000 C 0 0 1 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -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 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 19 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 30 2 0 0 0 0 23 16 1 1 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51041756
ChEMBL	CHEMBL1689342
ZINC

Physicochemical Properties

Molecular Weight:	424.19
ALogP:	0.8349
MLogP:	3.55
XLogP:	3.226
# Rotatable Bonds:	13
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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