NPASS Natural Product

Natural Product: NPC100134

Natural Product ID:	NPC100134
Common Name:	Sophonorol E
IUPAC Name:	(3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
Synonyms:	Sophonorol E
Molecular Formula:	C27H32O7
Standard InCHIKey:	OSGRVFMXDBIYIM-HHHXNRCGSA-N
Standard InCHI:	InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1
Canonical SMILES:	COc1ccc(c(c1CC=C(C)C)OC)[C@]1(O)COc2c(C1=O)c(O)cc(c2CC=C(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
NPO3544	Sophora mollis	Species	Fabaceae	Eukaryota	roots			PMID[19572738]

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12800	nM	12713415
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	168600	nM	25464882
NPT2	Others	Unspecified		Ratio IC50	=	13		23683594

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 NPC100134 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	281
0.1-0.2	1125
0.2-0.3	2120
0.3-0.4	5074
0.4-0.5	7417
0.5-0.6	3402
0.6-0.7	3552
0.7-0.8	4165
0.8-0.85	1733
0.85-0.9	1566
0.9-0.95	422
0.95-1	32

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC209760
0.9932	High Similarity	NPC210597
0.9797	High Similarity	NPC476169
0.9797	High Similarity	NPC471116
0.9728	High Similarity	NPC471229
0.9726	High Similarity	NPC277032
0.9662	High Similarity	NPC138288
0.966	High Similarity	NPC267117
0.96	High Similarity	NPC215917
0.96	High Similarity	NPC20530
0.96	High Similarity	NPC10754
0.96	High Similarity	NPC146636
0.9597	High Similarity	NPC293286
0.9595	High Similarity	NPC262038
0.9595	High Similarity	NPC278476
0.9595	High Similarity	NPC254412
0.9595	High Similarity	NPC319910
0.9595	High Similarity	NPC262039
0.9595	High Similarity	NPC471677
0.9589	High Similarity	NPC472918
0.9533	High Similarity	NPC48579
0.9533	High Similarity	NPC217706
0.9533	High Similarity	NPC259710
0.9533	High Similarity	NPC304207
0.9533	High Similarity	NPC207809
0.953	High Similarity	NPC35567
0.953	High Similarity	NPC216035
0.953	High Similarity	NPC243171
0.953	High Similarity	NPC171651
0.953	High Similarity	NPC217149
0.9527	High Similarity	NPC105136
0.9524	High Similarity	NPC145467
0.9467	High Similarity	NPC311579
0.9467	High Similarity	NPC248793
0.9467	High Similarity	NPC203080
0.9467	High Similarity	NPC180301
0.9467	High Similarity	NPC236756
0.9463	High Similarity	NPC472636
0.9463	High Similarity	NPC263384
0.9463	High Similarity	NPC471676
0.9463	High Similarity	NPC472422
0.9463	High Similarity	NPC244577
0.9463	High Similarity	NPC472420
0.9459	High Similarity	NPC472628
0.9456	High Similarity	NPC308200
0.9408	High Similarity	NPC161650
0.9404	High Similarity	NPC111341
0.9404	High Similarity	NPC477958
0.9404	High Similarity	NPC304745
0.94	High Similarity	NPC477957
0.94	High Similarity	NPC475790
0.94	High Similarity	NPC473996
0.9396	High Similarity	NPC471115
0.9396	High Similarity	NPC29777
0.9392	High Similarity	NPC39195
0.9392	High Similarity	NPC296869
0.9388	High Similarity	NPC229190
0.9388	High Similarity	NPC124729
0.9338	High Similarity	NPC223701
0.9338	High Similarity	NPC244250
0.9338	High Similarity	NPC20907
0.9338	High Similarity	NPC268193
0.9338	High Similarity	NPC7989
0.9338	High Similarity	NPC469405
0.9338	High Similarity	NPC472583
0.9333	High Similarity	NPC474021
0.9333	High Similarity	NPC474023
0.9333	High Similarity	NPC471675
0.9333	High Similarity	NPC472580
0.9329	High Similarity	NPC471114
0.9324	High Similarity	NPC44721
0.9324	High Similarity	NPC176869
0.9324	High Similarity	NPC472627
0.9324	High Similarity	NPC40086
0.9324	High Similarity	NPC3779
0.9324	High Similarity	NPC476182
0.9324	High Similarity	NPC91902
0.9324	High Similarity	NPC211466
0.9324	High Similarity	NPC122828
0.932	High Similarity	NPC216538
0.932	High Similarity	NPC271288
0.932	High Similarity	NPC311144
0.932	High Similarity	NPC273538
0.9295	High Similarity	NPC62261
0.9286	High Similarity	NPC470183
0.9286	High Similarity	NPC172687
0.9272	High Similarity	NPC10807
0.9272	High Similarity	NPC31627
0.9272	High Similarity	NPC150123
0.9272	High Similarity	NPC244583
0.9272	High Similarity	NPC327269
0.9272	High Similarity	NPC476238
0.9272	High Similarity	NPC161881
0.9272	High Similarity	NPC56232
0.9267	High Similarity	NPC472421
0.9267	High Similarity	NPC61258
0.9262	High Similarity	NPC244407
0.9257	High Similarity	NPC285630
0.9257	High Similarity	NPC299011
0.9257	High Similarity	NPC477955
0.9257	High Similarity	NPC5820
0.9257	High Similarity	NPC472629
0.9257	High Similarity	NPC306488
0.9257	High Similarity	NPC127059
0.9257	High Similarity	NPC178343
0.9252	High Similarity	NPC9117
0.9252	High Similarity	NPC316816
0.9252	High Similarity	NPC113770
0.9252	High Similarity	NPC106985
0.9252	High Similarity	NPC190637
0.9252	High Similarity	NPC478086
0.9252	High Similarity	NPC24821
0.9252	High Similarity	NPC212932
0.9252	High Similarity	NPC166138
0.9252	High Similarity	NPC185276
0.9252	High Similarity	NPC18585
0.9252	High Similarity	NPC214166
0.9252	High Similarity	NPC293053
0.9231	High Similarity	NPC41301
0.9231	High Similarity	NPC472581
0.9226	High Similarity	NPC3629
0.9221	High Similarity	NPC22192
0.9221	High Similarity	NPC264932
0.9221	High Similarity	NPC55738
0.9221	High Similarity	NPC152904
0.9221	High Similarity	NPC311574
0.9211	High Similarity	NPC88983
0.9205	High Similarity	NPC477897
0.9205	High Similarity	NPC474772
0.9205	High Similarity	NPC474744
0.9205	High Similarity	NPC328740
0.9205	High Similarity	NPC289774
0.9205	High Similarity	NPC472423
0.9205	High Similarity	NPC209846
0.92	High Similarity	NPC89442
0.92	High Similarity	NPC473016
0.92	High Similarity	NPC470461
0.9195	High Similarity	NPC470670
0.9195	High Similarity	NPC14001
0.9195	High Similarity	NPC47388
0.9195	High Similarity	NPC85773
0.9195	High Similarity	NPC296998
0.9195	High Similarity	NPC166757
0.9195	High Similarity	NPC10990
0.9195	High Similarity	NPC473077
0.9195	High Similarity	NPC300988
0.9195	High Similarity	NPC473133
0.9195	High Similarity	NPC283234
0.9189	High Similarity	NPC311741
0.9189	High Similarity	NPC209040
0.9189	High Similarity	NPC236766
0.9189	High Similarity	NPC235217
0.9189	High Similarity	NPC208176
0.9189	High Similarity	NPC131568
0.9189	High Similarity	NPC326500
0.9189	High Similarity	NPC473014
0.9189	High Similarity	NPC234629
0.9189	High Similarity	NPC124780
0.9189	High Similarity	NPC142731
0.9189	High Similarity	NPC279417
0.9189	High Similarity	NPC306607
0.9189	High Similarity	NPC184649
0.9189	High Similarity	NPC131579
0.9189	High Similarity	NPC303185
0.9189	High Similarity	NPC62290
0.9189	High Similarity	NPC470890
0.9189	High Similarity	NPC326506
0.9189	High Similarity	NPC49130
0.9189	High Similarity	NPC87486
0.9189	High Similarity	NPC4152
0.9189	High Similarity	NPC197252
0.9184	High Similarity	NPC144499
0.9184	High Similarity	NPC473042
0.9184	High Similarity	NPC32739
0.9184	High Similarity	NPC265040
0.9184	High Similarity	NPC227579
0.9184	High Similarity	NPC64915
0.9184	High Similarity	NPC223500
0.9184	High Similarity	NPC328164
0.9184	High Similarity	NPC10937
0.9184	High Similarity	NPC220998
0.9184	High Similarity	NPC66515
0.9184	High Similarity	NPC296917
0.9184	High Similarity	NPC324436
0.9184	High Similarity	NPC306829
0.9184	High Similarity	NPC324134
0.9184	High Similarity	NPC40833
0.9184	High Similarity	NPC76372
0.9184	High Similarity	NPC125855
0.9184	High Similarity	NPC182852
0.9184	High Similarity	NPC161506
0.9184	High Similarity	NPC107572
0.9184	High Similarity	NPC37496
0.9184	High Similarity	NPC78
0.9184	High Similarity	NPC166934
0.9184	High Similarity	NPC166482
0.9184	High Similarity	NPC194432
0.9184	High Similarity	NPC148757
0.9184	High Similarity	NPC200694
0.9184	High Similarity	NPC76338

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC100134 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	299
0.1-0.2	862
0.2-0.3	1457
0.3-0.4	2475
0.4-0.5	2098
0.5-0.6	1179
0.6-0.7	539
0.7-0.8	193
0.8-0.85	32
0.85-0.9	22
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.932	High Similarity	NPD4378	Clinical (unspecified phase)
0.9281	High Similarity	NPD7075	Discontinued
0.9211	High Similarity	NPD7096	Clinical (unspecified phase)
0.9085	High Similarity	NPD2393	Clinical (unspecified phase)
0.9013	High Similarity	NPD4380	Phase 2
0.8903	High Similarity	NPD8443	Clinical (unspecified phase)
0.8896	High Similarity	NPD1934	Approved
0.8882	High Similarity	NPD7804	Clinical (unspecified phase)
0.8844	High Similarity	NPD1550	Clinical (unspecified phase)
0.8844	High Similarity	NPD1552	Clinical (unspecified phase)
0.8784	High Similarity	NPD1549	Phase 2
0.8774	High Similarity	NPD6801	Discontinued
0.8742	High Similarity	NPD6799	Approved
0.8726	High Similarity	NPD3882	Suspended
0.8718	High Similarity	NPD2801	Approved
0.8718	High Similarity	NPD7819	Suspended
0.8696	High Similarity	NPD6168	Clinical (unspecified phase)
0.8696	High Similarity	NPD6167	Clinical (unspecified phase)
0.8696	High Similarity	NPD6166	Phase 2
0.8684	High Similarity	NPD7410	Clinical (unspecified phase)
0.8671	High Similarity	NPD4381	Clinical (unspecified phase)
0.8645	High Similarity	NPD6599	Discontinued
0.8627	High Similarity	NPD1512	Approved
0.859	High Similarity	NPD7411	Suspended
0.8581	High Similarity	NPD1510	Phase 2
0.8544	High Similarity	NPD3817	Phase 2
0.8523	High Similarity	NPD2796	Approved
0.8497	Intermediate Similarity	NPD1511	Approved
0.8447	Intermediate Similarity	NPD5494	Approved
0.8435	Intermediate Similarity	NPD1240	Approved
0.8395	Intermediate Similarity	NPD6959	Discontinued
0.8383	Intermediate Similarity	NPD7251	Discontinued
0.8375	Intermediate Similarity	NPD7768	Phase 2
0.8373	Intermediate Similarity	NPD7074	Phase 3
0.8355	Intermediate Similarity	NPD2800	Approved
0.8354	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7808	Phase 3
0.8323	Intermediate Similarity	NPD6797	Phase 2
0.8322	Intermediate Similarity	NPD1607	Approved
0.8313	Intermediate Similarity	NPD7054	Approved
0.8303	Intermediate Similarity	NPD7473	Discontinued
0.8263	Intermediate Similarity	NPD7472	Approved
0.8261	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8253	Intermediate Similarity	NPD3818	Discontinued
0.8232	Intermediate Similarity	NPD6232	Discontinued
0.8225	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD5403	Approved
0.821	Intermediate Similarity	NPD3749	Approved
0.8199	Intermediate Similarity	NPD5402	Approved
0.8166	Intermediate Similarity	NPD6559	Discontinued
0.8117	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD2532	Approved
0.8089	Intermediate Similarity	NPD2533	Approved
0.8089	Intermediate Similarity	NPD5401	Approved
0.8089	Intermediate Similarity	NPD2534	Approved
0.8065	Intermediate Similarity	NPD3750	Approved
0.8057	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8054	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7286	Phase 2
0.7988	Intermediate Similarity	NPD5844	Phase 1
0.7987	Intermediate Similarity	NPD920	Approved
0.7974	Intermediate Similarity	NPD2799	Discontinued
0.7961	Intermediate Similarity	NPD6651	Approved
0.7952	Intermediate Similarity	NPD1247	Approved
0.7949	Intermediate Similarity	NPD4628	Phase 3
0.7935	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD1551	Phase 2
0.7922	Intermediate Similarity	NPD6100	Approved
0.7922	Intermediate Similarity	NPD6099	Approved
0.7922	Intermediate Similarity	NPD2935	Discontinued
0.7907	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD5953	Discontinued
0.7871	Intermediate Similarity	NPD2344	Approved
0.7862	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD3926	Phase 2
0.7831	Intermediate Similarity	NPD919	Approved
0.7824	Intermediate Similarity	NPD3751	Discontinued
0.7815	Intermediate Similarity	NPD2313	Discontinued
0.7805	Intermediate Similarity	NPD1465	Phase 2
0.78	Intermediate Similarity	NPD4908	Phase 1
0.7798	Intermediate Similarity	NPD3787	Discontinued
0.7778	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3226	Approved
0.7771	Intermediate Similarity	NPD1243	Approved
0.7756	Intermediate Similarity	NPD2346	Discontinued
0.7742	Intermediate Similarity	NPD3748	Approved
0.7742	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD8434	Phase 2
0.7722	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD943	Approved
0.7687	Intermediate Similarity	NPD1610	Phase 2
0.7683	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD2309	Approved
0.7667	Intermediate Similarity	NPD4363	Phase 3
0.7667	Intermediate Similarity	NPD4360	Phase 2
0.7662	Intermediate Similarity	NPD6355	Discontinued
0.7657	Intermediate Similarity	NPD8313	Approved
0.7657	Intermediate Similarity	NPD8312	Approved
0.765	Intermediate Similarity	NPD6776	Approved
0.765	Intermediate Similarity	NPD6777	Approved
0.765	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD6778	Approved
0.765	Intermediate Similarity	NPD6781	Approved
0.765	Intermediate Similarity	NPD6780	Approved
0.765	Intermediate Similarity	NPD6779	Approved
0.765	Intermediate Similarity	NPD6782	Approved
0.7627	Intermediate Similarity	NPD8150	Discontinued
0.7622	Intermediate Similarity	NPD7435	Discontinued
0.7602	Intermediate Similarity	NPD2403	Approved
0.7597	Intermediate Similarity	NPD1613	Approved
0.7597	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD2424	Discontinued
0.7594	Intermediate Similarity	NPD7584	Approved
0.7588	Intermediate Similarity	NPD5710	Approved
0.7588	Intermediate Similarity	NPD5711	Approved
0.7582	Intermediate Similarity	NPD6798	Discontinued
0.7578	Intermediate Similarity	NPD7390	Discontinued
0.7571	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD6832	Phase 2
0.7561	Intermediate Similarity	NPD7458	Discontinued
0.7527	Intermediate Similarity	NPD7696	Phase 3
0.7527	Intermediate Similarity	NPD7697	Approved
0.7527	Intermediate Similarity	NPD7698	Approved
0.7516	Intermediate Similarity	NPD7033	Discontinued
0.7516	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7870	Phase 2
0.7487	Intermediate Similarity	NPD7871	Phase 2
0.7485	Intermediate Similarity	NPD7229	Phase 3
0.7485	Intermediate Similarity	NPD8455	Phase 2
0.7484	Intermediate Similarity	NPD4060	Phase 1
0.7483	Intermediate Similarity	NPD1203	Approved
0.7468	Intermediate Similarity	NPD3268	Approved
0.746	Intermediate Similarity	NPD7701	Phase 2
0.7444	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD230	Phase 1
0.7436	Intermediate Similarity	NPD5124	Phase 1
0.7436	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD2798	Approved
0.7432	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD4361	Phase 2
0.7419	Intermediate Similarity	NPD6233	Phase 2
0.7415	Intermediate Similarity	NPD1548	Phase 1
0.7382	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD7874	Approved
0.7378	Intermediate Similarity	NPD5049	Phase 3
0.7377	Intermediate Similarity	NPD6534	Approved
0.7377	Intermediate Similarity	NPD6535	Approved
0.7368	Intermediate Similarity	NPD2797	Approved
0.7355	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7700	Phase 2
0.7351	Intermediate Similarity	NPD7699	Phase 2
0.7346	Intermediate Similarity	NPD2354	Approved
0.7346	Intermediate Similarity	NPD6190	Approved
0.7344	Intermediate Similarity	NPD7783	Phase 2
0.7344	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7344	Intermediate Similarity	NPD7801	Approved
0.7333	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD8151	Discontinued
0.7326	Intermediate Similarity	NPD7199	Phase 2
0.7325	Intermediate Similarity	NPD447	Suspended
0.7325	Intermediate Similarity	NPD1933	Approved
0.7317	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD1471	Phase 3
0.731	Intermediate Similarity	NPD6234	Discontinued
0.7299	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD4308	Phase 3
0.729	Intermediate Similarity	NPD3027	Phase 3
0.729	Intermediate Similarity	NPD7095	Approved
0.7288	Intermediate Similarity	NPD3823	Discontinued
0.7287	Intermediate Similarity	NPD6823	Phase 2
0.7285	Intermediate Similarity	NPD9717	Approved
0.7278	Intermediate Similarity	NPD5761	Phase 2
0.7278	Intermediate Similarity	NPD5760	Phase 2
0.7253	Intermediate Similarity	NPD4287	Approved
0.7246	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD3764	Approved
0.7239	Intermediate Similarity	NPD3887	Approved
0.7237	Intermediate Similarity	NPD4749	Approved
0.7232	Intermediate Similarity	NPD1729	Discontinued
0.7222	Intermediate Similarity	NPD1652	Phase 2
0.7222	Intermediate Similarity	NPD2654	Approved
0.7219	Intermediate Similarity	NPD422	Phase 1
0.7219	Intermediate Similarity	NPD6844	Discontinued
0.7219	Intermediate Similarity	NPD37	Approved
0.7216	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7228	Approved
0.7215	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD8320	Phase 1
0.7211	Intermediate Similarity	NPD8319	Approved
0.7193	Intermediate Similarity	NPD4966	Approved

Structure

NPC100134 OpenBabel07101718192D 34 36 0 0 1 0 0 0 0 0999 V2000 5.1962 -0.0000 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 -4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 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 -4.0000 -1.7321 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 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 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 -1.5000 -0.8660 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 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 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 O 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 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 14 34 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 29 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44233935
ChEMBL	CHEMBL557704
ZINC

Physicochemical Properties

Molecular Weight:	468.21
ALogP:	1.5791
MLogP:	3.66
XLogP:	3.227
# Rotatable Bonds:	16
Polar Surface Area:	105.45
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	34

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