NPASS Natural Product

Natural Product: NPC179809

Natural Product ID:	NPC179809
Common Name:	Xylopimarane
IUPAC Name:	(2R,3R,4S,5S,6R)-2-[[(7R,8S)-7-ethenyl-8,10-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	Xylopimarane
Molecular Formula:	C25H36O8
Standard InCHIKey:	GQECNZJTMLRIAM-DWRPHZCTSA-N
Standard InCHI:	InChI=1S/C25H36O8/c1-5-25(4)10-8-12-13-7-6-9-24(2,3)16(13)18(28)21(15(12)22(25)31)33-23-20(30)19(29)17(27)14(11-26)32-23/h5,14,17,19-20,22-23,26-31H,1,6-11H2,2-4H3/t14-,17-,19+,20-,22-,23-,25+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H](Oc2c3c(CC[C@]([C@@H]3O)(C)C=C)c3c(c2O)C(C)(C)CCC3)[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
NPO30237	Xylaria	Genus	Xylariaceae	Eukaryota	mycelium			PMID[21226484]

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	1000	nM	21226484
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	13000	nM	21226484
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	65000	nM	21226484
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	=	41000	nM	21226484

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 NPC179809 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	324
0.1-0.2	1218
0.2-0.3	2552
0.3-0.4	5606
0.4-0.5	6499
0.5-0.6	4471
0.6-0.7	6138
0.7-0.8	3581
0.8-0.85	400
0.85-0.9	82
0.9-0.95	17
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9583	High Similarity	NPC183380
0.9437	High Similarity	NPC133251
0.9388	High Similarity	NPC200645
0.9388	High Similarity	NPC106669
0.9388	High Similarity	NPC475227
0.9247	High Similarity	NPC181452
0.9247	High Similarity	NPC220006
0.9247	High Similarity	NPC474893
0.9247	High Similarity	NPC475940
0.9178	High Similarity	NPC290902
0.9178	High Similarity	NPC117788
0.9178	High Similarity	NPC291326
0.9178	High Similarity	NPC474856
0.9178	High Similarity	NPC474834
0.9167	High Similarity	NPC164183
0.9116	High Similarity	NPC44452
0.906	High Similarity	NPC21902
0.906	High Similarity	NPC474442
0.8973	High Similarity	NPC286245
0.8973	High Similarity	NPC272619
0.8926	High Similarity	NPC225815
0.8926	High Similarity	NPC182368
0.8926	High Similarity	NPC9933
0.8926	High Similarity	NPC214326
0.8926	High Similarity	NPC260781
0.8926	High Similarity	NPC218041
0.8926	High Similarity	NPC145979
0.8926	High Similarity	NPC469707
0.8926	High Similarity	NPC185955
0.8926	High Similarity	NPC469706
0.8919	High Similarity	NPC130959
0.8919	High Similarity	NPC303013
0.8919	High Similarity	NPC474795
0.8919	High Similarity	NPC474940
0.8919	High Similarity	NPC159697
0.8904	High Similarity	NPC471065
0.8904	High Similarity	NPC253015
0.8851	High Similarity	NPC31325
0.8851	High Similarity	NPC114505
0.8851	High Similarity	NPC275284
0.8851	High Similarity	NPC213074
0.8851	High Similarity	NPC15956
0.8851	High Similarity	NPC193473
0.8851	High Similarity	NPC224674
0.8846	High Similarity	NPC25889
0.875	High Similarity	NPC78809
0.8742	High Similarity	NPC2745
0.8716	High Similarity	NPC43508
0.8716	High Similarity	NPC475096
0.8716	High Similarity	NPC476301
0.8684	High Similarity	NPC157783
0.8681	High Similarity	NPC68292
0.8675	High Similarity	NPC158784
0.8675	High Similarity	NPC195561
0.8675	High Similarity	NPC472709
0.8675	High Similarity	NPC98624
0.8675	High Similarity	NPC472710
0.8667	High Similarity	NPC473876
0.8658	High Similarity	NPC125755
0.8658	High Similarity	NPC190714
0.8658	High Similarity	NPC99515
0.8649	High Similarity	NPC473845
0.8649	High Similarity	NPC79429
0.8649	High Similarity	NPC471667
0.8649	High Similarity	NPC217635
0.863	High Similarity	NPC106944
0.8621	High Similarity	NPC470413
0.8621	High Similarity	NPC138738
0.8618	High Similarity	NPC302915
0.86	High Similarity	NPC227902
0.86	High Similarity	NPC474397
0.8591	High Similarity	NPC277867
0.8591	High Similarity	NPC161700
0.8581	High Similarity	NPC185307
0.8581	High Similarity	NPC470950
0.8581	High Similarity	NPC46092
0.8562	High Similarity	NPC325860
0.8552	High Similarity	NPC199459
0.8552	High Similarity	NPC52277
0.8552	High Similarity	NPC177035
0.8543	High Similarity	NPC175976
0.8543	High Similarity	NPC270751
0.8543	High Similarity	NPC212142
0.8533	High Similarity	NPC233980
0.8523	High Similarity	NPC469313
0.8523	High Similarity	NPC473045
0.8523	High Similarity	NPC76176
0.8523	High Similarity	NPC129417
0.8523	High Similarity	NPC168579
0.8523	High Similarity	NPC138227
0.8523	High Similarity	NPC283995
0.8523	High Similarity	NPC25292
0.8523	High Similarity	NPC470235
0.8514	High Similarity	NPC60249
0.8514	High Similarity	NPC189115
0.8514	High Similarity	NPC475084
0.8514	High Similarity	NPC469559
0.8514	High Similarity	NPC253878
0.8514	High Similarity	NPC48309
0.8514	High Similarity	NPC476356
0.8493	Intermediate Similarity	NPC304152
0.8477	Intermediate Similarity	NPC473480
0.8477	Intermediate Similarity	NPC39657
0.8477	Intermediate Similarity	NPC15538
0.8472	Intermediate Similarity	NPC227719
0.8471	Intermediate Similarity	NPC478269
0.8467	Intermediate Similarity	NPC279298
0.8467	Intermediate Similarity	NPC22150
0.8467	Intermediate Similarity	NPC18979
0.8467	Intermediate Similarity	NPC38041
0.8456	Intermediate Similarity	NPC37793
0.8456	Intermediate Similarity	NPC473044
0.8456	Intermediate Similarity	NPC113680
0.8456	Intermediate Similarity	NPC278961
0.8446	Intermediate Similarity	NPC76871
0.8446	Intermediate Similarity	NPC265075
0.8446	Intermediate Similarity	NPC210192
0.8446	Intermediate Similarity	NPC469661
0.8446	Intermediate Similarity	NPC472711
0.8446	Intermediate Similarity	NPC471414
0.8421	Intermediate Similarity	NPC280945
0.8418	Intermediate Similarity	NPC100936
0.8418	Intermediate Similarity	NPC1253
0.8414	Intermediate Similarity	NPC35731
0.8414	Intermediate Similarity	NPC87696
0.8414	Intermediate Similarity	NPC187194
0.8414	Intermediate Similarity	NPC476411
0.8411	Intermediate Similarity	NPC112861
0.84	Intermediate Similarity	NPC473108
0.84	Intermediate Similarity	NPC50250
0.8389	Intermediate Similarity	NPC472714
0.8389	Intermediate Similarity	NPC5262
0.8377	Intermediate Similarity	NPC473621
0.8366	Intermediate Similarity	NPC286235
0.8366	Intermediate Similarity	NPC55158
0.8366	Intermediate Similarity	NPC51328
0.8365	Intermediate Similarity	NPC478267
0.8356	Intermediate Similarity	NPC79957
0.8354	Intermediate Similarity	NPC185231
0.8344	Intermediate Similarity	NPC90645
0.8344	Intermediate Similarity	NPC472457
0.8344	Intermediate Similarity	NPC228357
0.8333	Intermediate Similarity	NPC252169
0.8333	Intermediate Similarity	NPC477898
0.8333	Intermediate Similarity	NPC166168
0.8333	Intermediate Similarity	NPC65942
0.8333	Intermediate Similarity	NPC312341
0.8333	Intermediate Similarity	NPC248307
0.8333	Intermediate Similarity	NPC472451
0.8323	Intermediate Similarity	NPC160196
0.8323	Intermediate Similarity	NPC322899
0.8323	Intermediate Similarity	NPC44192
0.8323	Intermediate Similarity	NPC226108
0.8323	Intermediate Similarity	NPC272552
0.8323	Intermediate Similarity	NPC134911
0.8323	Intermediate Similarity	NPC302610
0.8323	Intermediate Similarity	NPC476452
0.8323	Intermediate Similarity	NPC469944
0.8323	Intermediate Similarity	NPC46283
0.8322	Intermediate Similarity	NPC35216
0.8312	Intermediate Similarity	NPC475224
0.8312	Intermediate Similarity	NPC477612
0.8311	Intermediate Similarity	NPC212770
0.8311	Intermediate Similarity	NPC32630
0.8311	Intermediate Similarity	NPC98777
0.8301	Intermediate Similarity	NPC248132
0.8301	Intermediate Similarity	NPC95990
0.8301	Intermediate Similarity	NPC130449
0.8289	Intermediate Similarity	NPC260397
0.8289	Intermediate Similarity	NPC199928
0.8288	Intermediate Similarity	NPC478085
0.8278	Intermediate Similarity	NPC472713
0.8278	Intermediate Similarity	NPC118385
0.8278	Intermediate Similarity	NPC471063
0.8278	Intermediate Similarity	NPC473046
0.8278	Intermediate Similarity	NPC84181
0.8278	Intermediate Similarity	NPC472712
0.8278	Intermediate Similarity	NPC187774
0.8276	Intermediate Similarity	NPC59239
0.8269	Intermediate Similarity	NPC150442
0.8269	Intermediate Similarity	NPC306267
0.8269	Intermediate Similarity	NPC20050
0.8267	Intermediate Similarity	NPC246947
0.8267	Intermediate Similarity	NPC323126
0.8264	Intermediate Similarity	NPC80600
0.8264	Intermediate Similarity	NPC472024
0.8255	Intermediate Similarity	NPC198038
0.8253	Intermediate Similarity	NPC475054
0.8247	Intermediate Similarity	NPC470208
0.8247	Intermediate Similarity	NPC295573
0.8247	Intermediate Similarity	NPC211561
0.8243	Intermediate Similarity	NPC65530
0.8243	Intermediate Similarity	NPC134260
0.8243	Intermediate Similarity	NPC59324
0.8224	Intermediate Similarity	NPC469586
0.8217	Intermediate Similarity	NPC80918
0.8217	Intermediate Similarity	NPC188578
0.8217	Intermediate Similarity	NPC159922
0.8212	Intermediate Similarity	NPC474104
0.8212	Intermediate Similarity	NPC81638

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC179809 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	922
0.2-0.3	1939
0.3-0.4	2784
0.4-0.5	1696
0.5-0.6	954
0.6-0.7	456
0.7-0.8	98
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9225	High Similarity	NPD6674	Discontinued
0.8	Intermediate Similarity	NPD7228	Approved
0.7905	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD1613	Approved
0.7791	Intermediate Similarity	NPD6234	Discontinued
0.7785	Intermediate Similarity	NPD1653	Approved
0.7727	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD7266	Discontinued
0.7703	Intermediate Similarity	NPD3027	Phase 3
0.7702	Intermediate Similarity	NPD37	Approved
0.7692	Intermediate Similarity	NPD7074	Phase 3
0.7669	Intermediate Similarity	NPD4965	Approved
0.7669	Intermediate Similarity	NPD4967	Phase 2
0.7669	Intermediate Similarity	NPD4966	Approved
0.7667	Intermediate Similarity	NPD3620	Phase 2
0.7667	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD1091	Approved
0.7635	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7054	Approved
0.7588	Intermediate Similarity	NPD7472	Approved
0.7568	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD8455	Phase 2
0.7533	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD7240	Approved
0.7485	Intermediate Similarity	NPD7199	Phase 2
0.7467	Intermediate Similarity	NPD4625	Phase 3
0.7414	Intermediate Similarity	NPD8312	Approved
0.7414	Intermediate Similarity	NPD8313	Approved
0.74	Intermediate Similarity	NPD4908	Phase 1
0.7399	Intermediate Similarity	NPD7251	Discontinued
0.7397	Intermediate Similarity	NPD3705	Approved
0.7386	Intermediate Similarity	NPD5735	Approved
0.7368	Intermediate Similarity	NPD3818	Discontinued
0.7365	Intermediate Similarity	NPD6696	Suspended
0.7365	Intermediate Similarity	NPD8651	Approved
0.7356	Intermediate Similarity	NPD7808	Phase 3
0.7345	Intermediate Similarity	NPD7906	Approved
0.7341	Intermediate Similarity	NPD6797	Phase 2
0.732	Intermediate Similarity	NPD4060	Phase 1
0.7303	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD6559	Discontinued
0.7294	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD8127	Discontinued
0.726	Intermediate Similarity	NPD5126	Approved
0.726	Intermediate Similarity	NPD5125	Phase 3
0.7257	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD6166	Phase 2
0.7251	Intermediate Similarity	NPD27	Approved
0.7251	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD2489	Approved
0.7251	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD3051	Approved
0.7232	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7340	Approved
0.7222	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2861	Phase 2
0.7216	Intermediate Similarity	NPD7310	Approved
0.7216	Intermediate Similarity	NPD7313	Approved
0.7216	Intermediate Similarity	NPD7311	Approved
0.7216	Intermediate Similarity	NPD7312	Approved
0.7202	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD2969	Approved
0.7193	Intermediate Similarity	NPD2970	Approved
0.7192	Intermediate Similarity	NPD1357	Approved
0.7191	Intermediate Similarity	NPD4663	Approved
0.7175	Intermediate Similarity	NPD7309	Approved
0.7174	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD1934	Approved
0.7161	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD5124	Phase 1
0.716	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD7157	Approved
0.7152	Intermediate Similarity	NPD5762	Approved
0.7152	Intermediate Similarity	NPD5763	Approved
0.7152	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5058	Phase 3
0.7135	Intermediate Similarity	NPD6232	Discontinued
0.7133	Intermediate Similarity	NPD1398	Phase 1
0.7119	Intermediate Similarity	NPD4577	Approved
0.7119	Intermediate Similarity	NPD4578	Approved
0.7112	Intermediate Similarity	NPD7680	Approved
0.711	Intermediate Similarity	NPD7473	Discontinued
0.7097	Intermediate Similarity	NPD4140	Approved
0.7078	Intermediate Similarity	NPD7985	Registered
0.7076	Intermediate Similarity	NPD6959	Discontinued
0.707	Intermediate Similarity	NPD7097	Phase 1
0.7067	Intermediate Similarity	NPD5327	Phase 3
0.7067	Intermediate Similarity	NPD4749	Approved
0.7047	Intermediate Similarity	NPD1610	Phase 2
0.7035	Intermediate Similarity	NPD3787	Discontinued
0.7024	Intermediate Similarity	NPD1465	Phase 2
0.7019	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4097	Suspended
0.7006	Intermediate Similarity	NPD7685	Pre-registration
0.6981	Remote Similarity	NPD6099	Approved
0.6981	Remote Similarity	NPD6100	Approved
0.6974	Remote Similarity	NPD3094	Phase 2
0.6962	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD4536	Approved
0.6962	Remote Similarity	NPD4538	Approved
0.6961	Remote Similarity	NPD6841	Approved
0.6961	Remote Similarity	NPD6843	Phase 3
0.6961	Remote Similarity	NPD6842	Approved
0.6937	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD6071	Discontinued
0.6918	Remote Similarity	NPD4108	Discontinued
0.6914	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4628	Phase 3
0.6909	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD7095	Approved
0.6899	Remote Similarity	NPD6353	Approved
0.689	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD7458	Discontinued
0.6882	Remote Similarity	NPD2563	Approved
0.6882	Remote Similarity	NPD2560	Approved
0.6878	Remote Similarity	NPD6823	Phase 2
0.6875	Remote Similarity	NPD3751	Discontinued
0.6875	Remote Similarity	NPD228	Approved
0.6871	Remote Similarity	NPD2677	Approved
0.6862	Remote Similarity	NPD6782	Approved
0.6862	Remote Similarity	NPD6780	Approved
0.6862	Remote Similarity	NPD6778	Approved
0.6862	Remote Similarity	NPD6777	Approved
0.6862	Remote Similarity	NPD6781	Approved
0.6862	Remote Similarity	NPD6779	Approved
0.6862	Remote Similarity	NPD6776	Approved
0.6859	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD7783	Phase 2
0.6856	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD4380	Phase 2
0.6842	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7435	Discontinued
0.6835	Remote Similarity	NPD3657	Discovery
0.6828	Remote Similarity	NPD7843	Approved
0.6824	Remote Similarity	NPD2801	Approved
0.6824	Remote Similarity	NPD7819	Suspended
0.6821	Remote Similarity	NPD3092	Approved
0.6821	Remote Similarity	NPD4666	Phase 3
0.6813	Remote Similarity	NPD5588	Approved
0.6813	Remote Similarity	NPD5960	Phase 3
0.681	Remote Similarity	NPD8166	Discontinued
0.681	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.681	Remote Similarity	NPD4110	Phase 3
0.6803	Remote Similarity	NPD6671	Approved
0.6802	Remote Similarity	NPD7075	Discontinued
0.6802	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7833	Phase 2
0.6802	Remote Similarity	NPD7831	Phase 2
0.6802	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4626	Approved
0.6796	Remote Similarity	NPD8053	Approved
0.6796	Remote Similarity	NPD8054	Approved
0.6788	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD7041	Phase 2
0.6784	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD5283	Phase 1
0.6779	Remote Similarity	NPD1548	Phase 1
0.6774	Remote Similarity	NPD3018	Phase 2
0.6763	Remote Similarity	NPD5709	Phase 3
0.6761	Remote Similarity	NPD4481	Phase 3
0.6754	Remote Similarity	NPD7697	Approved
0.6754	Remote Similarity	NPD7698	Approved
0.6754	Remote Similarity	NPD7696	Phase 3
0.6753	Remote Similarity	NPD8151	Discontinued
0.6747	Remote Similarity	NPD2532	Approved
0.6747	Remote Similarity	NPD2534	Approved
0.6747	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD2533	Approved
0.6746	Remote Similarity	NPD7028	Phase 2
0.6737	Remote Similarity	NPD2494	Approved
0.6737	Remote Similarity	NPD2493	Approved
0.6733	Remote Similarity	NPD5691	Approved
0.6728	Remote Similarity	NPD1375	Discontinued
0.6725	Remote Similarity	NPD2977	Approved
0.6725	Remote Similarity	NPD2978	Approved
0.6725	Remote Similarity	NPD5929	Approved
0.6724	Remote Similarity	NPD5494	Approved
0.6719	Remote Similarity	NPD7871	Phase 2
0.6719	Remote Similarity	NPD7870	Phase 2
0.6711	Remote Similarity	NPD7644	Approved
0.6706	Remote Similarity	NPD6072	Discontinued
0.6703	Remote Similarity	NPD2490	Approved
0.6703	Remote Similarity	NPD2488	Approved
0.6701	Remote Similarity	NPD7701	Phase 2
0.6687	Remote Similarity	NPD2424	Discontinued
0.6686	Remote Similarity	NPD3817	Phase 2
0.6684	Remote Similarity	NPD6535	Approved
0.6684	Remote Similarity	NPD6534	Approved
0.6667	Remote Similarity	NPD3091	Approved
0.6667	Remote Similarity	NPD7699	Phase 2
0.6667	Remote Similarity	NPD2684	Approved

Structure

CID179809 OpenBabel06191715552D 33 36 0 0 1 0 0 0 0 0999 V2000 3.9124 4.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 3.7071 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 4.3301 -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 3.4641 -2.0000 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 -0.8660 -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 3.4641 0.0000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 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 -1.7321 1.0000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 3.4641 3.0000 0.0000 C 0 0 2 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 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -0.8660 2.5000 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 -0.0000 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 5 2 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 11 1 6 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 1 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 6 0 0 0 20 23 1 0 0 0 0 20 30 1 1 0 0 0 21 33 1 0 0 0 0 22 25 1 1 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 1 0 0 0 25 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	51042636
ChEMBL	CHEMBL1689194
ZINC

Physicochemical Properties

Molecular Weight:	464.24
ALogP:	-1.3227
MLogP:	3.33
XLogP:	2.587
# Rotatable Bonds:	13
Polar Surface Area:	139.84
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	33

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