NPASS Natural Product

Natural Product: NPC268193

Natural Product ID:	NPC268193
Common Name:	Kaempferol-6-C-Beta-D-Glucopyranoside
IUPAC Name:	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Synonyms:
Molecular Formula:	C21H20O11
Standard InCHIKey:	SUZADCRUSDZVCH-DSTJRUDUSA-N
Standard InCHI:	InChI=1S/C21H20O11/c22-6-11-14(25)17(28)19(30)21(32-11)12-9(24)5-10-13(15(12)26)16(27)18(29)20(31-10)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-26,28-30H,6H2/t11-,14-,17+,19-,21+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO7764	Ulmus wallichiana	Species	Ulmaceae	Eukaryota	PMID[19596573]
NPO10904	Panax arboreus	Species	Araliaceae	Eukaryota	UNPD*
NPO15288	Zelkova serrata	Species	Ulmaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Cell Line	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT839	Cell Line	L6	Rattus norvegicus	Activity	=	12.2	%	21129962
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	16.7	%	21129962
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	23.5	%	21129962

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 NPC268193 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	318
0.1-0.2	1085
0.2-0.3	2342
0.3-0.4	5525
0.4-0.5	7281
0.5-0.6	3095
0.6-0.7	3749
0.7-0.8	3954
0.8-0.85	1412
0.85-0.9	1577
0.9-0.95	498
0.95-1	53

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC111341
0.9932	High Similarity	NPC304745
0.9863	High Similarity	NPC209846
0.9863	High Similarity	NPC289774
0.9863	High Similarity	NPC328740
0.9863	High Similarity	NPC477897
0.9797	High Similarity	NPC304207
0.9797	High Similarity	NPC48579
0.9797	High Similarity	NPC207809
0.9797	High Similarity	NPC217706
0.9797	High Similarity	NPC259710
0.9796	High Similarity	NPC150123
0.9796	High Similarity	NPC161881
0.9796	High Similarity	NPC10807
0.9796	High Similarity	NPC56232
0.9796	High Similarity	NPC244583
0.973	High Similarity	NPC180301
0.973	High Similarity	NPC112701
0.973	High Similarity	NPC248793
0.973	High Similarity	NPC20907
0.973	High Similarity	NPC244250
0.973	High Similarity	NPC109594
0.973	High Similarity	NPC326592
0.9728	High Similarity	NPC254412
0.9728	High Similarity	NPC262038
0.9728	High Similarity	NPC278476
0.9728	High Similarity	NPC262039
0.9728	High Similarity	NPC319910
0.9662	High Similarity	NPC35567
0.9662	High Similarity	NPC138288
0.9662	High Similarity	NPC217149
0.9662	High Similarity	NPC216035
0.9662	High Similarity	NPC171651
0.9662	High Similarity	NPC243171
0.966	High Similarity	NPC105136
0.966	High Similarity	NPC124478
0.966	High Similarity	NPC177308
0.9605	High Similarity	NPC289771
0.9603	High Similarity	NPC123544
0.96	High Similarity	NPC215917
0.96	High Similarity	NPC20530
0.96	High Similarity	NPC10754
0.9597	High Similarity	NPC472583
0.9597	High Similarity	NPC293286
0.9597	High Similarity	NPC223701
0.9597	High Similarity	NPC236756
0.9597	High Similarity	NPC311579
0.9597	High Similarity	NPC7989
0.9542	High Similarity	NPC131745
0.9533	High Similarity	NPC476169
0.9533	High Similarity	NPC470681
0.953	High Similarity	NPC475790
0.9524	High Similarity	NPC10097
0.9481	High Similarity	NPC183672
0.9481	High Similarity	NPC278419
0.9481	High Similarity	NPC179198
0.9481	High Similarity	NPC66087
0.9474	High Similarity	NPC117418
0.9474	High Similarity	NPC53545
0.9467	High Similarity	NPC88983
0.9467	High Similarity	NPC469405
0.9463	High Similarity	NPC471677
0.9463	High Similarity	NPC474021
0.9463	High Similarity	NPC474023
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	NPC89442
0.9459	High Similarity	NPC139966
0.9459	High Similarity	NPC307052
0.9456	High Similarity	NPC176869
0.9456	High Similarity	NPC3779
0.9456	High Similarity	NPC40086
0.9456	High Similarity	NPC476182
0.9456	High Similarity	NPC211466
0.9456	High Similarity	NPC44721
0.9456	High Similarity	NPC122828
0.9452	High Similarity	NPC62290
0.9452	High Similarity	NPC279417
0.9452	High Similarity	NPC326506
0.9452	High Similarity	NPC208176
0.9452	High Similarity	NPC142731
0.9452	High Similarity	NPC306607
0.9452	High Similarity	NPC4152
0.9452	High Similarity	NPC49130
0.9416	High Similarity	NPC259834
0.9412	High Similarity	NPC306978
0.9404	High Similarity	NPC477958
0.94	High Similarity	NPC210597
0.9396	High Similarity	NPC61258
0.9392	High Similarity	NPC296869
0.9392	High Similarity	NPC218569
0.9388	High Similarity	NPC148011
0.9388	High Similarity	NPC472629
0.9388	High Similarity	NPC1940
0.9355	High Similarity	NPC472625
0.9355	High Similarity	NPC63438
0.9351	High Similarity	NPC47923
0.9351	High Similarity	NPC26326
0.9351	High Similarity	NPC471499
0.9346	High Similarity	NPC22192
0.9342	High Similarity	NPC203500
0.9342	High Similarity	NPC307938
0.9342	High Similarity	NPC323593
0.9342	High Similarity	NPC208152
0.9342	High Similarity	NPC78492
0.9338	High Similarity	NPC100134
0.9338	High Similarity	NPC209760
0.9333	High Similarity	NPC471675
0.9333	High Similarity	NPC472636
0.9329	High Similarity	NPC5173
0.9329	High Similarity	NPC470461
0.9329	High Similarity	NPC472628
0.9324	High Similarity	NPC85773
0.9324	High Similarity	NPC472627
0.9324	High Similarity	NPC21835
0.9324	High Similarity	NPC296998
0.9324	High Similarity	NPC472918
0.9324	High Similarity	NPC473077
0.932	High Similarity	NPC224714
0.932	High Similarity	NPC470890
0.932	High Similarity	NPC87486
0.932	High Similarity	NPC216538
0.932	High Similarity	NPC124780
0.932	High Similarity	NPC273538
0.9299	High Similarity	NPC260266
0.929	High Similarity	NPC44947
0.9286	High Similarity	NPC470326
0.9286	High Similarity	NPC282009
0.9286	High Similarity	NPC472320
0.9286	High Similarity	NPC287328
0.9286	High Similarity	NPC475784
0.9281	High Similarity	NPC156457
0.9281	High Similarity	NPC197896
0.9281	High Similarity	NPC54802
0.9281	High Similarity	NPC313163
0.9281	High Similarity	NPC77672
0.9281	High Similarity	NPC282390
0.9281	High Similarity	NPC281137
0.9281	High Similarity	NPC133671
0.9281	High Similarity	NPC161749
0.9281	High Similarity	NPC258035
0.9281	High Similarity	NPC182634
0.9281	High Similarity	NPC197304
0.9281	High Similarity	NPC135391
0.9281	High Similarity	NPC108831
0.9281	High Similarity	NPC78263
0.9276	High Similarity	NPC471116
0.9276	High Similarity	NPC477530
0.9272	High Similarity	NPC31627
0.9272	High Similarity	NPC473996
0.9272	High Similarity	NPC327269
0.9272	High Similarity	NPC476238
0.9272	High Similarity	NPC285623
0.9267	High Similarity	NPC472633
0.9262	High Similarity	NPC470460
0.9262	High Similarity	NPC244407
0.9257	High Similarity	NPC176229
0.9257	High Similarity	NPC54577
0.9257	High Similarity	NPC67805
0.9257	High Similarity	NPC306488
0.9257	High Similarity	NPC88964
0.9257	High Similarity	NPC470647
0.9257	High Similarity	NPC475052
0.9257	High Similarity	NPC111786
0.9257	High Similarity	NPC229190
0.9257	High Similarity	NPC20488
0.9257	High Similarity	NPC195621
0.9257	High Similarity	NPC5820
0.9257	High Similarity	NPC246948
0.9257	High Similarity	NPC124729
0.9257	High Similarity	NPC301276
0.9257	High Similarity	NPC214774
0.9257	High Similarity	NPC267375
0.9257	High Similarity	NPC474302
0.9257	High Similarity	NPC312973
0.9257	High Similarity	NPC470458
0.9257	High Similarity	NPC142405
0.9257	High Similarity	NPC83357
0.9257	High Similarity	NPC178343
0.9252	High Similarity	NPC9117
0.9252	High Similarity	NPC190637
0.9252	High Similarity	NPC24821
0.9252	High Similarity	NPC293053
0.9252	High Similarity	NPC212932
0.9241	High Similarity	NPC5319
0.9236	High Similarity	NPC471213
0.9231	High Similarity	NPC124155
0.9231	High Similarity	NPC257566
0.9226	High Similarity	NPC474038
0.9226	High Similarity	NPC97812
0.9226	High Similarity	NPC142252
0.9221	High Similarity	NPC320283
0.9221	High Similarity	NPC472459
0.9221	High Similarity	NPC41121
0.9221	High Similarity	NPC295090
0.9221	High Similarity	NPC111929
0.9221	High Similarity	NPC73511

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC268193 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	313
0.1-0.2	817
0.2-0.3	1581
0.3-0.4	2523
0.4-0.5	2054
0.5-0.6	1160
0.6-0.7	484
0.7-0.8	175
0.8-0.85	17
0.85-0.9	26
0.9-0.95	10
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.966	High Similarity	NPD4380	Phase 2
0.932	High Similarity	NPD4378	Clinical (unspecified phase)
0.9281	High Similarity	NPD7075	Discontinued
0.9281	High Similarity	NPD4381	Clinical (unspecified phase)
0.9241	High Similarity	NPD7804	Clinical (unspecified phase)
0.9145	High Similarity	NPD6801	Discontinued
0.9085	High Similarity	NPD7096	Clinical (unspecified phase)
0.9085	High Similarity	NPD2393	Clinical (unspecified phase)
0.9051	High Similarity	NPD6166	Phase 2
0.9051	High Similarity	NPD6167	Clinical (unspecified phase)
0.9051	High Similarity	NPD6168	Clinical (unspecified phase)
0.8973	High Similarity	NPD1552	Clinical (unspecified phase)
0.8973	High Similarity	NPD1550	Clinical (unspecified phase)
0.8912	High Similarity	NPD1549	Phase 2
0.8903	High Similarity	NPD8443	Clinical (unspecified phase)
0.8896	High Similarity	NPD1934	Approved
0.8816	High Similarity	NPD5403	Approved
0.8808	High Similarity	NPD7410	Clinical (unspecified phase)
0.8773	High Similarity	NPD6797	Phase 2
0.875	High Similarity	NPD1512	Approved
0.872	High Similarity	NPD7251	Discontinued
0.871	High Similarity	NPD7411	Suspended
0.8707	High Similarity	NPD1510	Phase 2
0.8684	High Similarity	NPD5401	Approved
0.8667	High Similarity	NPD7808	Phase 3
0.8667	High Similarity	NPD4338	Clinical (unspecified phase)
0.8662	High Similarity	NPD5402	Approved
0.8662	High Similarity	NPD3817	Phase 2
0.865	High Similarity	NPD7054	Approved
0.8649	High Similarity	NPD2796	Approved
0.8618	High Similarity	NPD1511	Approved
0.8618	High Similarity	NPD6799	Approved
0.8599	High Similarity	NPD2801	Approved
0.8598	High Similarity	NPD7074	Phase 3
0.8598	High Similarity	NPD7472	Approved
0.8589	High Similarity	NPD3818	Discontinued
0.8509	High Similarity	NPD6959	Discontinued
0.8491	Intermediate Similarity	NPD3882	Suspended
0.8491	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8481	Intermediate Similarity	NPD7819	Suspended
0.8408	Intermediate Similarity	NPD6599	Discontinued
0.8383	Intermediate Similarity	NPD6559	Discontinued
0.8354	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD5494	Approved
0.8323	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8311	Intermediate Similarity	NPD1240	Approved
0.82	Intermediate Similarity	NPD1607	Approved
0.8182	Intermediate Similarity	NPD3750	Approved
0.8148	Intermediate Similarity	NPD7768	Phase 2
0.8095	Intermediate Similarity	NPD5844	Phase 1
0.8079	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6232	Discontinued
0.8	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2800	Approved
0.7988	Intermediate Similarity	NPD3749	Approved
0.7976	Intermediate Similarity	NPD7473	Discontinued
0.7955	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD4628	Phase 3
0.7922	Intermediate Similarity	NPD1551	Phase 2
0.7907	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD920	Approved
0.7865	Intermediate Similarity	NPD4360	Phase 2
0.7865	Intermediate Similarity	NPD4363	Phase 3
0.7862	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD3748	Approved
0.7848	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD1247	Approved
0.7843	Intermediate Similarity	NPD6651	Approved
0.7831	Intermediate Similarity	NPD919	Approved
0.7829	Intermediate Similarity	NPD1613	Approved
0.7829	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD3751	Discontinued
0.7821	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD2313	Discontinued
0.7815	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD2935	Discontinued
0.7805	Intermediate Similarity	NPD1465	Phase 2
0.7798	Intermediate Similarity	NPD3787	Discontinued
0.7791	Intermediate Similarity	NPD5953	Discontinued
0.7784	Intermediate Similarity	NPD7584	Approved
0.7771	Intermediate Similarity	NPD1243	Approved
0.7759	Intermediate Similarity	NPD8312	Approved
0.7759	Intermediate Similarity	NPD8313	Approved
0.775	Intermediate Similarity	NPD2534	Approved
0.775	Intermediate Similarity	NPD2532	Approved
0.775	Intermediate Similarity	NPD2533	Approved
0.7722	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD8455	Phase 2
0.7687	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD4908	Phase 1
0.7674	Intermediate Similarity	NPD7286	Phase 2
0.7662	Intermediate Similarity	NPD5124	Phase 1
0.7662	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD6781	Approved
0.765	Intermediate Similarity	NPD6776	Approved
0.765	Intermediate Similarity	NPD6778	Approved
0.765	Intermediate Similarity	NPD6780	Approved
0.765	Intermediate Similarity	NPD6779	Approved
0.765	Intermediate Similarity	NPD6777	Approved
0.765	Intermediate Similarity	NPD6782	Approved
0.7647	Intermediate Similarity	NPD3926	Phase 2
0.7628	Intermediate Similarity	NPD2799	Discontinued
0.7628	Intermediate Similarity	NPD7033	Discontinued
0.7597	Intermediate Similarity	NPD943	Approved
0.7582	Intermediate Similarity	NPD6798	Discontinued
0.7578	Intermediate Similarity	NPD7390	Discontinued
0.7568	Intermediate Similarity	NPD1610	Phase 2
0.7566	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD3226	Approved
0.7534	Intermediate Similarity	NPD1548	Phase 1
0.7532	Intermediate Similarity	NPD2344	Approved
0.7531	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8434	Phase 2
0.7528	Intermediate Similarity	NPD8150	Discontinued
0.7527	Intermediate Similarity	NPD7435	Discontinued
0.75	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD2424	Discontinued
0.7483	Intermediate Similarity	NPD1203	Approved
0.747	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6099	Approved
0.7468	Intermediate Similarity	NPD6100	Approved
0.7455	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6190	Approved
0.7451	Intermediate Similarity	NPD6832	Phase 2
0.7438	Intermediate Similarity	NPD1652	Phase 2
0.7436	Intermediate Similarity	NPD6355	Discontinued
0.7433	Intermediate Similarity	NPD7698	Approved
0.7433	Intermediate Similarity	NPD7696	Phase 3
0.7433	Intermediate Similarity	NPD7697	Approved
0.7432	Intermediate Similarity	NPD4361	Phase 2
0.7432	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD2346	Discontinued
0.7419	Intermediate Similarity	NPD6233	Phase 2
0.7405	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD3027	Phase 3
0.7394	Intermediate Similarity	NPD7870	Phase 2
0.7394	Intermediate Similarity	NPD7871	Phase 2
0.7394	Intermediate Similarity	NPD1653	Approved
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
0.7368	Intermediate Similarity	NPD7585	Approved
0.7366	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD3268	Approved
0.7349	Intermediate Similarity	NPD7458	Discontinued
0.7348	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD2309	Approved
0.7341	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD8151	Discontinued
0.7326	Intermediate Similarity	NPD7199	Phase 2
0.7321	Intermediate Similarity	NPD6844	Discontinued
0.732	Intermediate Similarity	NPD2798	Approved
0.7316	Intermediate Similarity	NPD7583	Approved
0.7303	Intermediate Similarity	NPD3225	Approved
0.7296	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD7874	Approved
0.7292	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD3823	Discontinued
0.7284	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD5710	Approved
0.7283	Intermediate Similarity	NPD5711	Approved
0.7261	Intermediate Similarity	NPD4060	Phase 1
0.7258	Intermediate Similarity	NPD7699	Phase 2
0.7258	Intermediate Similarity	NPD7700	Phase 2
0.7255	Intermediate Similarity	NPD2797	Approved
0.7254	Intermediate Similarity	NPD7783	Phase 2
0.7254	Intermediate Similarity	NPD7801	Approved
0.7254	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD4288	Approved
0.7219	Intermediate Similarity	NPD422	Phase 1
0.7219	Intermediate Similarity	NPD37	Approved
0.7216	Intermediate Similarity	NPD7228	Approved
0.7215	Intermediate Similarity	NPD1933	Approved
0.7215	Intermediate Similarity	NPD230	Phase 1
0.7212	Intermediate Similarity	NPD4662	Approved
0.7212	Intermediate Similarity	NPD4661	Approved
0.7209	Intermediate Similarity	NPD6234	Discontinued
0.72	Intermediate Similarity	NPD2403	Approved
0.7196	Intermediate Similarity	NPD6823	Phase 2
0.7193	Intermediate Similarity	NPD4966	Approved
0.7193	Intermediate Similarity	NPD4967	Phase 2
0.7193	Intermediate Similarity	NPD4965	Approved
0.7188	Intermediate Similarity	NPD4308	Phase 3
0.7179	Intermediate Similarity	NPD4625	Phase 3
0.7171	Intermediate Similarity	NPD9717	Approved
0.7169	Intermediate Similarity	NPD5049	Phase 3
0.7161	Intermediate Similarity	NPD2861	Phase 2
0.716	Intermediate Similarity	NPD5889	Approved
0.716	Intermediate Similarity	NPD5890	Approved
0.7151	Intermediate Similarity	NPD7685	Pre-registration
0.7135	Intermediate Similarity	NPD1729	Discontinued
0.7134	Intermediate Similarity	NPD3887	Approved
0.7134	Intermediate Similarity	NPD2354	Approved
0.7125	Intermediate Similarity	NPD4538	Approved
0.7125	Intermediate Similarity	NPD4536	Approved
0.7125	Intermediate Similarity	NPD4537	Clinical (unspecified phase)

Structure

CID268193 OpenBabel06191716072D 32 35 0 0 1 0 0 0 0 0999 V2000 -6.9282 1.0000 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 -7.7942 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 -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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 0.8660 -0.5000 0.0000 C 0 0 2 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 0.8660 -1.5000 0.0000 C 0 0 2 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 -0.5000 0.0000 C 0 0 0 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 -5.1962 -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 2 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 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -6.0622 -0.5000 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 -4.3301 1.5000 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 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 31 1 0 0 0 0 11 6 1 6 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 1 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 2 0 0 0 0 17 19 1 0 0 0 0 17 28 1 6 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 1 0 0 0 20 31 1 0 0 0 0 21 12 1 6 0 0 0 21 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24721625
ChEMBL	CHEMBL552215
ZINC

Physicochemical Properties

Molecular Weight:	448.10
ALogP:	-4.5766
MLogP:	2.56
XLogP:	-0.16
# Rotatable Bonds:	11
Polar Surface Area:	197.37
# H-Bond Aceptor:	7
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	32

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