NPASS Natural Product

Natural Product: NPC21902

Natural Product ID:	NPC21902
Common Name:	Marylaurencinoside A
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[(3,5-dihydroxy-2-methoxy-9,10-dihydrophenanthren-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	Marylaurencinoside A
Molecular Formula:	C21H24O9
Standard InCHIKey:	CAYDEEUWOXCJSB-AQZWWPQGSA-N
Standard InCHI:	InChI=1S/C21H24O9/c1-28-12-7-10-6-5-9-3-2-4-11(23)14(9)15(10)20(17(12)25)30-21-19(27)18(26)16(24)13(8-22)29-21/h2-4,7,13,16,18-19,21-27H,5-6,8H2,1H3/t13-,16-,18+,19-,21+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2c2c(O)cccc2CC3)[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
NPO33438	cymbidium great flower marie laurencin	Species	Orchidaceae	Eukaryota				PMID[22537363]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	52400	nM	10.6019/CHEMBL1201861

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 NPC21902 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	328
0.1-0.2	1242
0.2-0.3	2693
0.3-0.4	6327
0.4-0.5	6073
0.5-0.6	3274
0.6-0.7	4382
0.7-0.8	4803
0.8-0.85	1177
0.85-0.9	524
0.9-0.95	53
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
0.9589	High Similarity	NPC214326
0.9589	High Similarity	NPC469706
0.9589	High Similarity	NPC145979
0.9589	High Similarity	NPC218041
0.9589	High Similarity	NPC185955
0.9589	High Similarity	NPC182368
0.9589	High Similarity	NPC9933
0.9589	High Similarity	NPC260781
0.9589	High Similarity	NPC469707
0.9589	High Similarity	NPC225815
0.9583	High Similarity	NPC190714
0.9583	High Similarity	NPC99515
0.9527	High Similarity	NPC78809
0.9452	High Similarity	NPC175976
0.9448	High Similarity	NPC125755
0.9444	High Similarity	NPC25292
0.9444	High Similarity	NPC473045
0.9388	High Similarity	NPC44452
0.9379	High Similarity	NPC475096
0.9379	High Similarity	NPC161700
0.9379	High Similarity	NPC277867
0.9375	High Similarity	NPC473044
0.9329	High Similarity	NPC474442
0.931	High Similarity	NPC469313
0.931	High Similarity	NPC76176
0.931	High Similarity	NPC138227
0.931	High Similarity	NPC168579
0.9306	High Similarity	NPC475084
0.9306	High Similarity	NPC189115
0.9252	High Similarity	NPC227902
0.9252	High Similarity	NPC15538
0.9252	High Similarity	NPC473480
0.9247	High Similarity	NPC286245
0.9247	High Similarity	NPC272619
0.9241	High Similarity	NPC37793
0.9236	High Similarity	NPC469661
0.9195	High Similarity	NPC472709
0.9195	High Similarity	NPC472710
0.9178	High Similarity	NPC253015
0.9178	High Similarity	NPC471065
0.9172	High Similarity	NPC469559
0.9122	High Similarity	NPC39657
0.9122	High Similarity	NPC474397
0.911	High Similarity	NPC252169
0.9103	High Similarity	NPC210192
0.9097	High Similarity	NPC212770
0.9097	High Similarity	NPC98777
0.9067	High Similarity	NPC183380
0.906	High Similarity	NPC280945
0.906	High Similarity	NPC179809
0.906	High Similarity	NPC270751
0.9054	High Similarity	NPC233980
0.9048	High Similarity	NPC473108
0.9041	High Similarity	NPC5262
0.9041	High Similarity	NPC60249
0.9041	High Similarity	NPC472714
0.9041	High Similarity	NPC48309
0.9032	High Similarity	NPC100936
0.9032	High Similarity	NPC1253
0.9028	High Similarity	NPC59324
0.9028	High Similarity	NPC65530
0.9013	High Similarity	NPC150442
0.9007	High Similarity	NPC473621
0.9	High Similarity	NPC286235
0.9	High Similarity	NPC51328
0.9	High Similarity	NPC55158
0.8993	High Similarity	NPC275284
0.8993	High Similarity	NPC15956
0.8993	High Similarity	NPC114505
0.8993	High Similarity	NPC193473
0.8993	High Similarity	NPC213074
0.8993	High Similarity	NPC31325
0.8993	High Similarity	NPC224674
0.898	High Similarity	NPC81638
0.8973	High Similarity	NPC265075
0.8973	High Similarity	NPC178054
0.8973	High Similarity	NPC76871
0.8966	High Similarity	NPC230124
0.8966	High Similarity	NPC32630
0.8966	High Similarity	NPC184613
0.8966	High Similarity	NPC6300
0.8966	High Similarity	NPC22517
0.8966	High Similarity	NPC114171
0.8958	High Similarity	NPC234952
0.8958	High Similarity	NPC242028
0.8958	High Similarity	NPC16435
0.8958	High Similarity	NPC202846
0.8958	High Similarity	NPC306441
0.8958	High Similarity	NPC203230
0.8958	High Similarity	NPC143139
0.8947	High Similarity	NPC272552
0.8947	High Similarity	NPC226108
0.8947	High Similarity	NPC134911
0.8947	High Similarity	NPC46283
0.8947	High Similarity	NPC44192
0.8947	High Similarity	NPC169404
0.8947	High Similarity	NPC469944
0.8947	High Similarity	NPC53587
0.8947	High Similarity	NPC176186
0.8947	High Similarity	NPC322899
0.894	High Similarity	NPC24425
0.8933	High Similarity	NPC130449
0.8933	High Similarity	NPC473876
0.8933	High Similarity	NPC248132
0.8926	High Similarity	NPC112251
0.8919	High Similarity	NPC164183
0.8919	High Similarity	NPC187774
0.8919	High Similarity	NPC472713
0.8919	High Similarity	NPC50250
0.8919	High Similarity	NPC472712
0.8919	High Similarity	NPC133251
0.8919	High Similarity	NPC118385
0.8919	High Similarity	NPC473046
0.8912	High Similarity	NPC41782
0.8912	High Similarity	NPC191231
0.8904	High Similarity	NPC109240
0.8904	High Similarity	NPC106944
0.8897	High Similarity	NPC470413
0.8897	High Similarity	NPC134260
0.8897	High Similarity	NPC211549
0.8897	High Similarity	NPC262328
0.8897	High Similarity	NPC87777
0.8897	High Similarity	NPC138738
0.8889	High Similarity	NPC112246
0.8889	High Similarity	NPC474206
0.8889	High Similarity	NPC475227
0.8889	High Similarity	NPC200645
0.8889	High Similarity	NPC10314
0.8889	High Similarity	NPC106669
0.8889	High Similarity	NPC121812
0.8889	High Similarity	NPC69029
0.8889	High Similarity	NPC294884
0.8889	High Similarity	NPC470356
0.8889	High Similarity	NPC94750
0.8889	High Similarity	NPC234333
0.8889	High Similarity	NPC61946
0.8889	High Similarity	NPC260898
0.8889	High Similarity	NPC112939
0.8889	High Similarity	NPC108198
0.8889	High Similarity	NPC200557
0.8889	High Similarity	NPC20050
0.8889	High Similarity	NPC158142
0.8889	High Similarity	NPC47398
0.8889	High Similarity	NPC306267
0.8882	High Similarity	NPC2745
0.8874	High Similarity	NPC211561
0.8874	High Similarity	NPC318373
0.8874	High Similarity	NPC321657
0.8859	High Similarity	NPC110763
0.8859	High Similarity	NPC189239
0.8859	High Similarity	NPC197352
0.8859	High Similarity	NPC476301
0.8859	High Similarity	NPC43508
0.8859	High Similarity	NPC166506
0.8859	High Similarity	NPC307466
0.8851	High Similarity	NPC185307
0.8851	High Similarity	NPC472451
0.8851	High Similarity	NPC46092
0.8851	High Similarity	NPC470950
0.8846	High Similarity	NPC185231
0.8844	High Similarity	NPC471389
0.8836	High Similarity	NPC292487
0.8836	High Similarity	NPC29868
0.8836	High Similarity	NPC212942
0.8836	High Similarity	NPC260741
0.8836	High Similarity	NPC70682
0.8836	High Similarity	NPC79622
0.8831	High Similarity	NPC159922
0.8828	High Similarity	NPC230734
0.8828	High Similarity	NPC199459
0.8828	High Similarity	NPC177035
0.8828	High Similarity	NPC270456
0.8828	High Similarity	NPC269091
0.8828	High Similarity	NPC52277
0.8828	High Similarity	NPC162659
0.8828	High Similarity	NPC248727
0.8828	High Similarity	NPC227503
0.8828	High Similarity	NPC470802
0.8828	High Similarity	NPC302701
0.8828	High Similarity	NPC474639
0.8828	High Similarity	NPC265433
0.8824	High Similarity	NPC302610
0.8824	High Similarity	NPC157783
0.8824	High Similarity	NPC233467
0.8819	High Similarity	NPC160697
0.8819	High Similarity	NPC170694
0.8819	High Similarity	NPC48863
0.8819	High Similarity	NPC251981
0.8819	High Similarity	NPC13745
0.8819	High Similarity	NPC125649
0.8819	High Similarity	NPC107478
0.8816	High Similarity	NPC195561
0.8816	High Similarity	NPC238140
0.8816	High Similarity	NPC98624
0.8816	High Similarity	NPC477612
0.8816	High Similarity	NPC158784
0.8808	High Similarity	NPC301961
0.8808	High Similarity	NPC166584
0.88	High Similarity	NPC260397
0.8792	High Similarity	NPC79429

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC21902 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	322
0.1-0.2	901
0.2-0.3	1693
0.3-0.4	2757
0.4-0.5	1757
0.5-0.6	965
0.6-0.7	596
0.7-0.8	147
0.8-0.85	19
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8716	High Similarity	NPD6674	Discontinued
0.8681	High Similarity	NPD1613	Approved
0.8681	High Similarity	NPD1612	Clinical (unspecified phase)
0.858	High Similarity	NPD7228	Approved
0.8491	Intermediate Similarity	NPD6234	Discontinued
0.8472	Intermediate Similarity	NPD3027	Phase 3
0.8408	Intermediate Similarity	NPD37	Approved
0.8403	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8387	Intermediate Similarity	NPD1653	Approved
0.8365	Intermediate Similarity	NPD4966	Approved
0.8365	Intermediate Similarity	NPD4965	Approved
0.8365	Intermediate Similarity	NPD4967	Phase 2
0.8333	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8253	Intermediate Similarity	NPD7074	Phase 3
0.8193	Intermediate Similarity	NPD7054	Approved
0.8163	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD7199	Phase 2
0.8151	Intermediate Similarity	NPD4908	Phase 1
0.8144	Intermediate Similarity	NPD7472	Approved
0.8095	Intermediate Similarity	NPD4625	Phase 3
0.8084	Intermediate Similarity	NPD5844	Phase 1
0.8047	Intermediate Similarity	NPD7240	Approved
0.8024	Intermediate Similarity	NPD3818	Discontinued
0.7988	Intermediate Similarity	NPD6797	Phase 2
0.7974	Intermediate Similarity	NPD7266	Discontinued
0.7952	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD7251	Discontinued
0.7917	Intermediate Similarity	NPD1091	Approved
0.7914	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD6166	Phase 2
0.7895	Intermediate Similarity	NPD7808	Phase 3
0.7895	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD1934	Approved
0.7836	Intermediate Similarity	NPD6559	Discontinued
0.7793	Intermediate Similarity	NPD1610	Phase 2
0.7791	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD8455	Phase 2
0.7697	Intermediate Similarity	NPD3620	Phase 2
0.7697	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD1465	Phase 2
0.7682	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.768	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD3787	Discontinued
0.7679	Intermediate Similarity	NPD6232	Discontinued
0.7671	Intermediate Similarity	NPD3705	Approved
0.7661	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD7680	Approved
0.76	Intermediate Similarity	NPD2861	Phase 2
0.7582	Intermediate Similarity	NPD4060	Phase 1
0.7568	Intermediate Similarity	NPD4749	Approved
0.7557	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7473	Discontinued
0.7517	Intermediate Similarity	NPD1548	Phase 1
0.7515	Intermediate Similarity	NPD6959	Discontinued
0.75	Intermediate Similarity	NPD3751	Discontinued
0.7483	Intermediate Similarity	NPD3018	Phase 2
0.7471	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD2801	Approved
0.7443	Intermediate Similarity	NPD8313	Approved
0.7443	Intermediate Similarity	NPD8312	Approved
0.743	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD4380	Phase 2
0.7391	Intermediate Similarity	NPD5058	Phase 3
0.7374	Intermediate Similarity	NPD6843	Phase 3
0.7374	Intermediate Similarity	NPD6842	Approved
0.7374	Intermediate Similarity	NPD6841	Approved
0.7374	Intermediate Similarity	NPD7906	Approved
0.7348	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2982	Phase 2
0.7333	Intermediate Similarity	NPD2983	Phase 2
0.7321	Intermediate Similarity	NPD3817	Phase 2
0.7318	Intermediate Similarity	NPD4663	Approved
0.7308	Intermediate Similarity	NPD5124	Phase 1
0.7308	Intermediate Similarity	NPD5735	Approved
0.7308	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD8053	Approved
0.7303	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD8054	Approved
0.7301	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD5125	Phase 3
0.7297	Intermediate Similarity	NPD5126	Approved
0.7296	Intermediate Similarity	NPD5762	Approved
0.7296	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD5763	Approved
0.7283	Intermediate Similarity	NPD27	Approved
0.7283	Intermediate Similarity	NPD2489	Approved
0.7278	Intermediate Similarity	NPD3882	Suspended
0.7278	Intermediate Similarity	NPD4108	Discontinued
0.7267	Intermediate Similarity	NPD2981	Phase 2
0.7267	Intermediate Similarity	NPD3051	Approved
0.7262	Intermediate Similarity	NPD7819	Suspended
0.7256	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD5494	Approved
0.7247	Intermediate Similarity	NPD4578	Approved
0.7247	Intermediate Similarity	NPD4577	Approved
0.7239	Intermediate Similarity	NPD7212	Phase 2
0.7239	Intermediate Similarity	NPD1511	Approved
0.7239	Intermediate Similarity	NPD7213	Phase 3
0.7239	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7075	Discontinued
0.7232	Intermediate Similarity	NPD7685	Pre-registration
0.723	Intermediate Similarity	NPD1357	Approved
0.7225	Intermediate Similarity	NPD2970	Approved
0.7225	Intermediate Similarity	NPD2969	Approved
0.7219	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD4536	Approved
0.7215	Intermediate Similarity	NPD4538	Approved
0.7215	Intermediate Similarity	NPD7097	Phase 1
0.7212	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD8127	Discontinued
0.7205	Intermediate Similarity	NPD1652	Phase 2
0.7195	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD7447	Phase 1
0.7191	Intermediate Similarity	NPD7549	Discontinued
0.7172	Intermediate Similarity	NPD5283	Phase 1
0.7171	Intermediate Similarity	NPD8651	Approved
0.716	Intermediate Similarity	NPD3750	Approved
0.7153	Intermediate Similarity	NPD228	Approved
0.7152	Intermediate Similarity	NPD1512	Approved
0.7151	Intermediate Similarity	NPD7310	Approved
0.7151	Intermediate Similarity	NPD7313	Approved
0.7151	Intermediate Similarity	NPD7311	Approved
0.7151	Intermediate Similarity	NPD7312	Approved
0.7135	Intermediate Similarity	NPD8151	Discontinued
0.7134	Intermediate Similarity	NPD4140	Approved
0.7126	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD4005	Discontinued
0.7125	Intermediate Similarity	NPD6099	Approved
0.7125	Intermediate Similarity	NPD6100	Approved
0.7117	Intermediate Similarity	NPD2677	Approved
0.7115	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD7309	Approved
0.7105	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD7768	Phase 2
0.7075	Intermediate Similarity	NPD7157	Approved
0.7074	Intermediate Similarity	NPD6782	Approved
0.7074	Intermediate Similarity	NPD6777	Approved
0.7074	Intermediate Similarity	NPD6779	Approved
0.7074	Intermediate Similarity	NPD6778	Approved
0.7074	Intermediate Similarity	NPD6781	Approved
0.7074	Intermediate Similarity	NPD6780	Approved
0.7074	Intermediate Similarity	NPD6776	Approved
0.7069	Intermediate Similarity	NPD7229	Phase 3
0.7063	Intermediate Similarity	NPD5960	Phase 3
0.7063	Intermediate Similarity	NPD5588	Approved
0.7062	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD7783	Phase 2
0.7059	Intermediate Similarity	NPD2977	Approved
0.7059	Intermediate Similarity	NPD2978	Approved
0.7059	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3892	Phase 2
0.7048	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD7411	Suspended
0.7025	Intermediate Similarity	NPD1558	Phase 1
0.7018	Intermediate Similarity	NPD5402	Approved
0.7018	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD3094	Phase 2
0.7012	Intermediate Similarity	NPD6190	Approved
0.7012	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6798	Discontinued
0.7	Intermediate Similarity	NPD6801	Discontinued
0.7	Intermediate Similarity	NPD6823	Phase 2
0.6994	Remote Similarity	NPD5177	Phase 3
0.6993	Remote Similarity	NPD5327	Phase 3
0.6993	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD7843	Approved
0.6982	Remote Similarity	NPD4675	Approved
0.6982	Remote Similarity	NPD4678	Approved
0.6975	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD1375	Discontinued
0.6975	Remote Similarity	NPD3540	Phase 1
0.6975	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD422	Phase 1
0.6966	Remote Similarity	NPD8156	Discontinued
0.6963	Remote Similarity	NPD7435	Discontinued
0.6959	Remote Similarity	NPD6671	Approved
0.6957	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD4666	Phase 3
0.6951	Remote Similarity	NPD4628	Phase 3
0.6948	Remote Similarity	NPD6696	Suspended
0.6944	Remote Similarity	NPD2684	Approved
0.6943	Remote Similarity	NPD7095	Approved
0.6941	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD4055	Discovery
0.6933	Remote Similarity	NPD1549	Phase 2
0.6928	Remote Similarity	NPD7041	Phase 2
0.6928	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6055	Clinical (unspecified phase)

Structure

NPC21902 OpenBabel07101718192D 30 33 0 0 1 0 0 0 0 0999 V2000 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 4.3301 -2.5000 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 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 3.4641 -3.0000 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 1.7321 -3.0000 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 -0.8660 0.5000 0.0000 C 0 0 2 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 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 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 0.0000 -1.0000 0.0000 C 0 0 1 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 0.8660 -2.5000 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 2.5981 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 28 1 0 0 0 0 13 8 1 1 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 24 1 6 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 1 0 0 0 19 21 1 0 0 0 0 19 27 1 6 0 0 0 20 30 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	57408888
ChEMBL	CHEMBL2042416
ZINC

Physicochemical Properties

Molecular Weight:	420.14
ALogP:	-3.0548
MLogP:	2.78
XLogP:	0.836
# Rotatable Bonds:	11
Polar Surface Area:	149.07
# H-Bond Aceptor:	5
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	30

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