NPASS Natural Product

Natural Product: NPC291153

Natural Product ID:	NPC291153
Common Name:	Scrophenoside B
IUPAC Name:	[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C23H24O9
Standard InCHIKey:	MEEFNALTIANJSU-WLFPCALSSA-N
Standard InCHI:	InChI=1S/C23H24O9/c1-13(24)15-5-9-17(10-6-15)31-23-22(29)21(28)20(27)18(32-23)12-30-19(26)11-4-14-2-7-16(25)8-3-14/h2-11,18,20-23,25,27-29H,12H2,1H3/b11-4+/t18-,20-,21+,22-,23-/m1/s1
Canonical SMILES:	O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)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
NPO30241	Picrorhiza scrophulariiflora	Species	Plantaginaceae	Eukaryota				PMID[24035096]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	25000	nM	DailyMed

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 NPC291153 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	217
0.1-0.2	963
0.2-0.3	2138
0.3-0.4	4896
0.4-0.5	7151
0.5-0.6	4219
0.6-0.7	4017
0.7-0.8	5756
0.8-0.85	1185
0.85-0.9	313
0.9-0.95	33
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9517	High Similarity	NPC157898
0.9496	High Similarity	NPC79908
0.9444	High Similarity	NPC182350
0.9388	High Similarity	NPC10205
0.9357	High Similarity	NPC80098
0.9348	High Similarity	NPC294470
0.9324	High Similarity	NPC471405
0.9296	High Similarity	NPC471028
0.9291	High Similarity	NPC65833
0.9262	High Similarity	NPC43638
0.9252	High Similarity	NPC137813
0.9209	High Similarity	NPC471345
0.9195	High Similarity	NPC127406
0.9189	High Similarity	NPC191046
0.9189	High Similarity	NPC327032
0.9189	High Similarity	NPC194095
0.9184	High Similarity	NPC134905
0.9184	High Similarity	NPC36130
0.9155	High Similarity	NPC31081
0.9155	High Similarity	NPC245219
0.9128	High Similarity	NPC99233
0.9122	High Similarity	NPC259767
0.9122	High Similarity	NPC88484
0.911	High Similarity	NPC111785
0.9091	High Similarity	NPC478250
0.906	High Similarity	NPC106625
0.9034	High Similarity	NPC474044
0.9013	High Similarity	NPC239966
0.9013	High Similarity	NPC203020
0.9007	High Similarity	NPC133984
0.9007	High Similarity	NPC23817
0.9	High Similarity	NPC95090
0.9	High Similarity	NPC27408
0.9	High Similarity	NPC212729
0.8993	High Similarity	NPC121001
0.8993	High Similarity	NPC114116
0.8993	High Similarity	NPC259182
0.8973	High Similarity	NPC473149
0.8954	High Similarity	NPC224530
0.8954	High Similarity	NPC48093
0.8954	High Similarity	NPC85707
0.8954	High Similarity	NPC477628
0.8954	High Similarity	NPC472994
0.8954	High Similarity	NPC270675
0.8954	High Similarity	NPC216496
0.8954	High Similarity	NPC259957
0.8954	High Similarity	NPC159579
0.8954	High Similarity	NPC477629
0.8954	High Similarity	NPC101636
0.8954	High Similarity	NPC195685
0.8954	High Similarity	NPC210961
0.8954	High Similarity	NPC129217
0.8947	High Similarity	NPC289811
0.8947	High Similarity	NPC43761
0.8947	High Similarity	NPC160780
0.8947	High Similarity	NPC73511
0.894	High Similarity	NPC206378
0.894	High Similarity	NPC149368
0.894	High Similarity	NPC265480
0.894	High Similarity	NPC170475
0.8933	High Similarity	NPC210003
0.8933	High Similarity	NPC29763
0.8933	High Similarity	NPC83283
0.8933	High Similarity	NPC39360
0.8933	High Similarity	NPC143851
0.8919	High Similarity	NPC205054
0.8919	High Similarity	NPC88886
0.8919	High Similarity	NPC104172
0.8912	High Similarity	NPC92054
0.8912	High Similarity	NPC140722
0.8912	High Similarity	NPC4958
0.8903	High Similarity	NPC139060
0.8896	High Similarity	NPC27942
0.8896	High Similarity	NPC472876
0.8896	High Similarity	NPC298171
0.8882	High Similarity	NPC156457
0.8882	High Similarity	NPC197896
0.8882	High Similarity	NPC65003
0.8882	High Similarity	NPC1913
0.8882	High Similarity	NPC108831
0.8882	High Similarity	NPC129827
0.8882	High Similarity	NPC161749
0.8882	High Similarity	NPC60966
0.8882	High Similarity	NPC473512
0.8882	High Similarity	NPC226759
0.8882	High Similarity	NPC6985
0.8882	High Similarity	NPC182634
0.8882	High Similarity	NPC258035
0.8882	High Similarity	NPC472860
0.8882	High Similarity	NPC44931
0.8882	High Similarity	NPC313163
0.8874	High Similarity	NPC72649
0.8874	High Similarity	NPC97052
0.8874	High Similarity	NPC169248
0.8874	High Similarity	NPC39351
0.8874	High Similarity	NPC26195
0.8859	High Similarity	NPC213723
0.8859	High Similarity	NPC191154
0.8851	High Similarity	NPC476394
0.8851	High Similarity	NPC98809
0.8851	High Similarity	NPC199335
0.8839	High Similarity	NPC121703
0.8839	High Similarity	NPC80068
0.8831	High Similarity	NPC311803
0.8831	High Similarity	NPC303913
0.8831	High Similarity	NPC472859
0.8831	High Similarity	NPC282169
0.8831	High Similarity	NPC25389
0.8824	High Similarity	NPC41121
0.8824	High Similarity	NPC74319
0.8824	High Similarity	NPC104677
0.8824	High Similarity	NPC138811
0.8824	High Similarity	NPC473634
0.8824	High Similarity	NPC22062
0.8824	High Similarity	NPC472459
0.8824	High Similarity	NPC287872
0.8824	High Similarity	NPC320283
0.8824	High Similarity	NPC111929
0.8816	High Similarity	NPC45165
0.8816	High Similarity	NPC307938
0.8816	High Similarity	NPC323593
0.8816	High Similarity	NPC203500
0.8808	High Similarity	NPC185103
0.8803	High Similarity	NPC166180
0.88	High Similarity	NPC134819
0.8794	High Similarity	NPC34456
0.8792	High Similarity	NPC100818
0.879	High Similarity	NPC116745
0.8784	High Similarity	NPC23084
0.8784	High Similarity	NPC472969
0.8784	High Similarity	NPC302989
0.8784	High Similarity	NPC218685
0.8782	High Similarity	NPC205824
0.8782	High Similarity	NPC19240
0.8782	High Similarity	NPC85751
0.8782	High Similarity	NPC72016
0.8782	High Similarity	NPC129264
0.8774	High Similarity	NPC285108
0.8774	High Similarity	NPC148273
0.8774	High Similarity	NPC33298
0.8767	High Similarity	NPC77922
0.8767	High Similarity	NPC473281
0.8766	High Similarity	NPC328093
0.8766	High Similarity	NPC166277
0.8766	High Similarity	NPC472320
0.8766	High Similarity	NPC153342
0.8766	High Similarity	NPC271479
0.8766	High Similarity	NPC289346
0.8766	High Similarity	NPC119125
0.8766	High Similarity	NPC271270
0.8766	High Similarity	NPC200708
0.8766	High Similarity	NPC142860
0.8766	High Similarity	NPC246469
0.8766	High Similarity	NPC187379
0.8766	High Similarity	NPC473623
0.8766	High Similarity	NPC97285
0.8758	High Similarity	NPC54802
0.8758	High Similarity	NPC133671
0.8758	High Similarity	NPC135391
0.8758	High Similarity	NPC77672
0.8758	High Similarity	NPC78263
0.8758	High Similarity	NPC122809
0.8758	High Similarity	NPC197304
0.8733	High Similarity	NPC131874
0.8733	High Similarity	NPC93619
0.8733	High Similarity	NPC477240
0.8733	High Similarity	NPC214454
0.8733	High Similarity	NPC106025
0.8726	High Similarity	NPC298666
0.8726	High Similarity	NPC68592
0.8726	High Similarity	NPC64425
0.8726	High Similarity	NPC473278
0.8726	High Similarity	NPC89809
0.8726	High Similarity	NPC262222
0.8726	High Similarity	NPC260504
0.8725	High Similarity	NPC22137
0.871	High Similarity	NPC249281
0.871	High Similarity	NPC253788
0.871	High Similarity	NPC139320
0.871	High Similarity	NPC116458
0.871	High Similarity	NPC476215
0.871	High Similarity	NPC276377
0.871	High Similarity	NPC173582
0.871	High Similarity	NPC246943
0.871	High Similarity	NPC163242
0.871	High Similarity	NPC215710
0.871	High Similarity	NPC181465
0.871	High Similarity	NPC265885
0.871	High Similarity	NPC473438
0.8705	High Similarity	NPC295970
0.8701	High Similarity	NPC308265
0.8699	High Similarity	NPC242756
0.8693	High Similarity	NPC473657
0.8693	High Similarity	NPC295613
0.8693	High Similarity	NPC261866
0.8684	High Similarity	NPC78021
0.8684	High Similarity	NPC268950
0.8684	High Similarity	NPC108706
0.8684	High Similarity	NPC87304
0.8684	High Similarity	NPC211158

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC291153 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	769
0.2-0.3	1456
0.3-0.4	2374
0.4-0.5	2264
0.5-0.6	1317
0.6-0.7	533
0.7-0.8	193
0.8-0.85	26
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8882	High Similarity	NPD4381	Clinical (unspecified phase)
0.863	High Similarity	NPD4628	Phase 3
0.8397	Intermediate Similarity	NPD7075	Discontinued
0.8385	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD7054	Approved
0.8333	Intermediate Similarity	NPD7074	Phase 3
0.8333	Intermediate Similarity	NPD7472	Approved
0.8323	Intermediate Similarity	NPD3818	Discontinued
0.8311	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD6797	Phase 2
0.8258	Intermediate Similarity	NPD6801	Discontinued
0.8247	Intermediate Similarity	NPD4380	Phase 2
0.8232	Intermediate Similarity	NPD7251	Discontinued
0.8232	Intermediate Similarity	NPD6559	Discontinued
0.8217	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD6799	Approved
0.8205	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7808	Phase 3
0.8121	Intermediate Similarity	NPD7685	Pre-registration
0.8121	Intermediate Similarity	NPD1549	Phase 2
0.8089	Intermediate Similarity	NPD8455	Phase 2
0.8077	Intermediate Similarity	NPD7411	Suspended
0.8054	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8054	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8054	Intermediate Similarity	NPD7266	Discontinued
0.8052	Intermediate Similarity	NPD5403	Approved
0.8025	Intermediate Similarity	NPD1934	Approved
0.7975	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD6233	Phase 2
0.7935	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD3817	Phase 2
0.7922	Intermediate Similarity	NPD5401	Approved
0.7917	Intermediate Similarity	NPD8312	Approved
0.7917	Intermediate Similarity	NPD8313	Approved
0.7898	Intermediate Similarity	NPD6599	Discontinued
0.7877	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6166	Phase 2
0.7862	Intermediate Similarity	NPD7819	Suspended
0.7844	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD9545	Approved
0.7834	Intermediate Similarity	NPD7458	Discontinued
0.7812	Intermediate Similarity	NPD5402	Approved
0.7806	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3750	Approved
0.7771	Intermediate Similarity	NPD1653	Approved
0.7755	Intermediate Similarity	NPD6798	Discontinued
0.775	Intermediate Similarity	NPD2801	Approved
0.7748	Intermediate Similarity	NPD2796	Approved
0.7746	Intermediate Similarity	NPD1091	Approved
0.7727	Intermediate Similarity	NPD6190	Approved
0.7725	Intermediate Similarity	NPD5844	Phase 1
0.7718	Intermediate Similarity	NPD1933	Approved
0.7702	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD1510	Phase 2
0.7682	Intermediate Similarity	NPD7033	Discontinued
0.7662	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD3882	Suspended
0.7651	Intermediate Similarity	NPD1240	Approved
0.7651	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD1511	Approved
0.7619	Intermediate Similarity	NPD6832	Phase 2
0.7616	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD3887	Approved
0.7613	Intermediate Similarity	NPD2354	Approved
0.7584	Intermediate Similarity	NPD4062	Phase 3
0.7576	Intermediate Similarity	NPD7199	Phase 2
0.755	Intermediate Similarity	NPD1607	Approved
0.7534	Intermediate Similarity	NPD1203	Approved
0.7532	Intermediate Similarity	NPD1512	Approved
0.7531	Intermediate Similarity	NPD1465	Phase 2
0.7517	Intermediate Similarity	NPD3268	Approved
0.7516	Intermediate Similarity	NPD1551	Phase 2
0.7516	Intermediate Similarity	NPD2935	Discontinued
0.75	Intermediate Similarity	NPD7097	Phase 1
0.7483	Intermediate Similarity	NPD230	Phase 1
0.7483	Intermediate Similarity	NPD6355	Discontinued
0.7469	Intermediate Similarity	NPD37	Approved
0.7468	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD3751	Discontinued
0.7456	Intermediate Similarity	NPD7228	Approved
0.7455	Intermediate Similarity	NPD6234	Discontinued
0.7452	Intermediate Similarity	NPD7440	Discontinued
0.7451	Intermediate Similarity	NPD2799	Discontinued
0.7451	Intermediate Similarity	NPD3748	Approved
0.7448	Intermediate Similarity	NPD1608	Approved
0.7448	Intermediate Similarity	NPD1481	Phase 2
0.7439	Intermediate Similarity	NPD4966	Approved
0.7439	Intermediate Similarity	NPD4967	Phase 2
0.7439	Intermediate Similarity	NPD7768	Phase 2
0.7439	Intermediate Similarity	NPD4965	Approved
0.7415	Intermediate Similarity	NPD2797	Approved
0.7405	Intermediate Similarity	NPD7585	Approved
0.74	Intermediate Similarity	NPD3764	Approved
0.74	Intermediate Similarity	NPD2313	Discontinued
0.7394	Intermediate Similarity	NPD3749	Approved
0.7391	Intermediate Similarity	NPD3226	Approved
0.7386	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1535	Discovery
0.7377	Intermediate Similarity	NPD7435	Discontinued
0.7372	Intermediate Similarity	NPD1652	Phase 2
0.7371	Intermediate Similarity	NPD8434	Phase 2
0.7368	Intermediate Similarity	NPD4340	Discontinued
0.7365	Intermediate Similarity	NPD6959	Discontinued
0.7365	Intermediate Similarity	NPD5647	Approved
0.7357	Intermediate Similarity	NPD1241	Discontinued
0.7355	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2353	Approved
0.7351	Intermediate Similarity	NPD7584	Approved
0.7351	Intermediate Similarity	NPD7583	Approved
0.7347	Intermediate Similarity	NPD3225	Approved
0.7343	Intermediate Similarity	NPD1894	Discontinued
0.7338	Intermediate Similarity	NPD4308	Phase 3
0.7329	Intermediate Similarity	NPD9717	Approved
0.7329	Intermediate Similarity	NPD3972	Approved
0.7321	Intermediate Similarity	NPD6232	Discontinued
0.7321	Intermediate Similarity	NPD3787	Discontinued
0.7315	Intermediate Similarity	NPD9494	Approved
0.7312	Intermediate Similarity	NPD6273	Approved
0.7308	Intermediate Similarity	NPD6782	Approved
0.7308	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD6776	Approved
0.7308	Intermediate Similarity	NPD6780	Approved
0.7308	Intermediate Similarity	NPD6779	Approved
0.7308	Intermediate Similarity	NPD6778	Approved
0.7308	Intermediate Similarity	NPD6781	Approved
0.7308	Intermediate Similarity	NPD6777	Approved
0.7305	Intermediate Similarity	NPD5494	Approved
0.7294	Intermediate Similarity	NPD7473	Discontinued
0.7284	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD2798	Approved
0.7244	Intermediate Similarity	NPD2346	Discontinued
0.7244	Intermediate Similarity	NPD2344	Approved
0.7241	Intermediate Similarity	NPD17	Approved
0.7238	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD5058	Phase 3
0.7225	Intermediate Similarity	NPD5953	Discontinued
0.7209	Intermediate Similarity	NPD7286	Phase 2
0.7205	Intermediate Similarity	NPD5049	Phase 3
0.7196	Intermediate Similarity	NPD7783	Phase 2
0.7196	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD6386	Approved
0.7195	Intermediate Similarity	NPD6385	Approved
0.719	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD1613	Approved
0.719	Intermediate Similarity	NPD3142	Approved
0.719	Intermediate Similarity	NPD3140	Approved
0.7184	Intermediate Similarity	NPD7038	Approved
0.7184	Intermediate Similarity	NPD7039	Approved
0.7181	Intermediate Similarity	NPD3266	Approved
0.7181	Intermediate Similarity	NPD3267	Approved
0.7181	Intermediate Similarity	NPD8151	Discontinued
0.7174	Intermediate Similarity	NPD1358	Approved
0.7161	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD920	Approved
0.7143	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD447	Suspended
0.7143	Intermediate Similarity	NPD422	Phase 1
0.7143	Intermediate Similarity	NPD5124	Phase 1
0.7143	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7874	Approved
0.7134	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD3823	Discontinued
0.7107	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3027	Phase 3
0.7105	Intermediate Similarity	NPD7095	Approved
0.7097	Intermediate Similarity	NPD7696	Phase 3
0.7097	Intermediate Similarity	NPD7698	Approved
0.7097	Intermediate Similarity	NPD7697	Approved
0.7097	Intermediate Similarity	NPD6653	Approved
0.7089	Intermediate Similarity	NPD4534	Discontinued
0.7089	Intermediate Similarity	NPD2424	Discontinued
0.7086	Intermediate Similarity	NPD7240	Approved
0.7078	Intermediate Similarity	NPD4307	Phase 2
0.7078	Intermediate Similarity	NPD4060	Phase 1
0.7067	Intermediate Similarity	NPD1049	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD2309	Approved
0.7059	Intermediate Similarity	NPD7871	Phase 2
0.7059	Intermediate Similarity	NPD8127	Discontinued
0.7059	Intermediate Similarity	NPD7870	Phase 2
0.7051	Intermediate Similarity	NPD4538	Approved
0.7051	Intermediate Similarity	NPD4536	Approved
0.7051	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7577	Discontinued
0.7044	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD1243	Approved
0.7043	Intermediate Similarity	NPD6823	Phase 2
0.7042	Intermediate Similarity	NPD7843	Approved
0.7042	Intermediate Similarity	NPD5535	Approved

Structure

NPC291153 OpenBabel07101718322D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 4.3301 -1.5000 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 -2.5981 -2.5000 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 6.9282 -1.0000 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 -2.5981 -1.5000 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 1.7321 -0.0000 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 5.1962 -1.0000 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 6.9282 0.0000 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 0.5000 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 1.7321 2.0000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 24 2 0 0 0 0 16 25 1 0 0 0 0 17 31 1 0 0 0 0 18 12 1 1 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 26 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 6 0 0 0 21 22 1 0 0 0 0 21 28 1 1 0 0 0 22 23 1 0 0 0 0 22 29 1 6 0 0 0 23 31 1 1 0 0 0 23 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73357070
ChEMBL	CHEMBL2436434
ZINC

Physicochemical Properties

Molecular Weight:	444.14
ALogP:	-2.1911
MLogP:	3
XLogP:	2.504
# Rotatable Bonds:	13
Polar Surface Area:	142.75
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	32

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