NPASS Natural Product

Natural Product: NPC313193

Natural Product ID:	NPC313193
Common Name:	Sachaliside I
IUPAC Name:	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C15H20O7
Standard InCHIKey:	CNNXMGXBAZQZDE-HHMSBIESSA-N
Standard InCHI:	InChI=1S/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC/C=C/c2ccc(cc2)O)[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
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	50	%	25466198

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 NPC313193 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	191
0.1-0.2	947
0.2-0.3	2565
0.3-0.4	6890
0.4-0.5	6668
0.5-0.6	5349
0.6-0.7	6154
0.7-0.8	1892
0.8-0.85	152
0.85-0.9	60
0.9-0.95	19
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9815	High Similarity	NPC175771
0.963	High Similarity	NPC157338
0.9455	High Similarity	NPC148055
0.9298	High Similarity	NPC11724
0.9217	High Similarity	NPC52097
0.9211	High Similarity	NPC269242
0.9211	High Similarity	NPC476872
0.9138	High Similarity	NPC212176
0.9123	High Similarity	NPC60589
0.9123	High Similarity	NPC469702
0.9123	High Similarity	NPC282409
0.9123	High Similarity	NPC469708
0.9043	High Similarity	NPC476448
0.9043	High Similarity	NPC469703
0.9043	High Similarity	NPC201402
0.9043	High Similarity	NPC198734
0.9043	High Similarity	NPC469704
0.9043	High Similarity	NPC476445
0.9043	High Similarity	NPC469548
0.9043	High Similarity	NPC469412
0.9043	High Similarity	NPC160854
0.8983	High Similarity	NPC83218
0.8983	High Similarity	NPC126991
0.8966	High Similarity	NPC55608
0.8966	High Similarity	NPC469686
0.8966	High Similarity	NPC266045
0.8908	High Similarity	NPC252114
0.8908	High Similarity	NPC471157
0.8889	High Similarity	NPC476142
0.8889	High Similarity	NPC471067
0.8833	High Similarity	NPC288416
0.8833	High Similarity	NPC173150
0.8833	High Similarity	NPC106677
0.8833	High Similarity	NPC471881
0.8833	High Similarity	NPC471882
0.8833	High Similarity	NPC45224
0.8833	High Similarity	NPC156692
0.8833	High Similarity	NPC35288
0.8814	High Similarity	NPC232454
0.8814	High Similarity	NPC178449
0.8814	High Similarity	NPC470907
0.8803	High Similarity	NPC226712
0.8796	High Similarity	NPC152384
0.8796	High Similarity	NPC37714
0.8772	High Similarity	NPC473556
0.8772	High Similarity	NPC301651
0.876	High Similarity	NPC225307
0.876	High Similarity	NPC232880
0.8739	High Similarity	NPC287429
0.8689	High Similarity	NPC253595
0.8689	High Similarity	NPC477294
0.8689	High Similarity	NPC307110
0.8689	High Similarity	NPC477293
0.8689	High Similarity	NPC229784
0.8678	High Similarity	NPC476873
0.8667	High Similarity	NPC90318
0.8595	High Similarity	NPC61181
0.8548	High Similarity	NPC138777
0.8548	High Similarity	NPC248307
0.8548	High Similarity	NPC281798
0.8548	High Similarity	NPC46137
0.8548	High Similarity	NPC235294
0.8548	High Similarity	NPC246869
0.8548	High Similarity	NPC65942
0.8548	High Similarity	NPC121376
0.8548	High Similarity	NPC225384
0.8548	High Similarity	NPC478255
0.8548	High Similarity	NPC254819
0.8548	High Similarity	NPC219677
0.8547	High Similarity	NPC477803
0.8537	High Similarity	NPC248355
0.8537	High Similarity	NPC166040
0.8525	High Similarity	NPC264900
0.8525	High Similarity	NPC79715
0.8525	High Similarity	NPC198798
0.8525	High Similarity	NPC108659
0.8525	High Similarity	NPC103533
0.8525	High Similarity	NPC469687
0.8525	High Similarity	NPC231607
0.8512	High Similarity	NPC12308
0.8512	High Similarity	NPC470510
0.8482	Intermediate Similarity	NPC474148
0.8482	Intermediate Similarity	NPC276061
0.848	Intermediate Similarity	NPC254275
0.848	Intermediate Similarity	NPC252833
0.848	Intermediate Similarity	NPC26080
0.848	Intermediate Similarity	NPC85799
0.848	Intermediate Similarity	NPC165686
0.848	Intermediate Similarity	NPC303422
0.848	Intermediate Similarity	NPC473924
0.848	Intermediate Similarity	NPC473285
0.8455	Intermediate Similarity	NPC148982
0.8455	Intermediate Similarity	NPC40377
0.8455	Intermediate Similarity	NPC302378
0.8443	Intermediate Similarity	NPC94179
0.8435	Intermediate Similarity	NPC142319
0.8421	Intermediate Similarity	NPC153795
0.8421	Intermediate Similarity	NPC42911
0.8421	Intermediate Similarity	NPC290353
0.8413	Intermediate Similarity	NPC114116
0.8413	Intermediate Similarity	NPC294166
0.8413	Intermediate Similarity	NPC6836
0.8413	Intermediate Similarity	NPC28637
0.8413	Intermediate Similarity	NPC132895
0.8413	Intermediate Similarity	NPC115022
0.8413	Intermediate Similarity	NPC254398
0.8407	Intermediate Similarity	NPC30563
0.8407	Intermediate Similarity	NPC264784
0.8387	Intermediate Similarity	NPC270849
0.8387	Intermediate Similarity	NPC184092
0.8387	Intermediate Similarity	NPC218003
0.8387	Intermediate Similarity	NPC97326
0.8387	Intermediate Similarity	NPC469549
0.8387	Intermediate Similarity	NPC26653
0.8387	Intermediate Similarity	NPC295970
0.8364	Intermediate Similarity	NPC148060
0.8361	Intermediate Similarity	NPC123704
0.8346	Intermediate Similarity	NPC34293
0.8346	Intermediate Similarity	NPC35731
0.8346	Intermediate Similarity	NPC470881
0.8346	Intermediate Similarity	NPC130496
0.8346	Intermediate Similarity	NPC287597
0.8346	Intermediate Similarity	NPC188555
0.8346	Intermediate Similarity	NPC169398
0.8346	Intermediate Similarity	NPC886
0.8346	Intermediate Similarity	NPC471883
0.8333	Intermediate Similarity	NPC470270
0.832	Intermediate Similarity	NPC470122
0.832	Intermediate Similarity	NPC17968
0.832	Intermediate Similarity	NPC80600
0.832	Intermediate Similarity	NPC472024
0.832	Intermediate Similarity	NPC469705
0.8306	Intermediate Similarity	NPC158673
0.8306	Intermediate Similarity	NPC146540
0.8281	Intermediate Similarity	NPC476870
0.8281	Intermediate Similarity	NPC263829
0.8281	Intermediate Similarity	NPC238243
0.8281	Intermediate Similarity	NPC79957
0.8273	Intermediate Similarity	NPC469527
0.8268	Intermediate Similarity	NPC49074
0.8268	Intermediate Similarity	NPC25821
0.8254	Intermediate Similarity	NPC166168
0.8254	Intermediate Similarity	NPC475824
0.8254	Intermediate Similarity	NPC9912
0.8241	Intermediate Similarity	NPC262826
0.822	Intermediate Similarity	NPC9248
0.8217	Intermediate Similarity	NPC199459
0.8217	Intermediate Similarity	NPC242028
0.8217	Intermediate Similarity	NPC52277
0.8217	Intermediate Similarity	NPC472132
0.8217	Intermediate Similarity	NPC177035
0.8217	Intermediate Similarity	NPC157554
0.8217	Intermediate Similarity	NPC186418
0.8217	Intermediate Similarity	NPC40664
0.8217	Intermediate Similarity	NPC197723
0.8217	Intermediate Similarity	NPC166180
0.8217	Intermediate Similarity	NPC165482
0.8217	Intermediate Similarity	NPC471345
0.8217	Intermediate Similarity	NPC138350
0.8217	Intermediate Similarity	NPC3293
0.8217	Intermediate Similarity	NPC470572
0.8217	Intermediate Similarity	NPC203230
0.8203	Intermediate Similarity	NPC107478
0.819	Intermediate Similarity	NPC120217
0.8189	Intermediate Similarity	NPC471066
0.8189	Intermediate Similarity	NPC162093
0.8189	Intermediate Similarity	NPC299144
0.8189	Intermediate Similarity	NPC471095
0.8175	Intermediate Similarity	NPC262606
0.8175	Intermediate Similarity	NPC474491
0.8154	Intermediate Similarity	NPC195196
0.8154	Intermediate Similarity	NPC124149
0.8154	Intermediate Similarity	NPC101686
0.8154	Intermediate Similarity	NPC65530
0.8154	Intermediate Similarity	NPC470413
0.8154	Intermediate Similarity	NPC476376
0.8154	Intermediate Similarity	NPC304152
0.8154	Intermediate Similarity	NPC78363
0.8154	Intermediate Similarity	NPC87777
0.8154	Intermediate Similarity	NPC65262
0.8154	Intermediate Similarity	NPC260425
0.8154	Intermediate Similarity	NPC59324
0.8154	Intermediate Similarity	NPC469364
0.8154	Intermediate Similarity	NPC262328
0.8154	Intermediate Similarity	NPC138738
0.8125	Intermediate Similarity	NPC164172
0.811	Intermediate Similarity	NPC475067
0.811	Intermediate Similarity	NPC476407
0.8092	Intermediate Similarity	NPC100389
0.8092	Intermediate Similarity	NPC476383
0.8092	Intermediate Similarity	NPC89105
0.8092	Intermediate Similarity	NPC64141
0.8092	Intermediate Similarity	NPC220936
0.8092	Intermediate Similarity	NPC328273
0.8092	Intermediate Similarity	NPC472350
0.8092	Intermediate Similarity	NPC68092
0.8092	Intermediate Similarity	NPC98777
0.8092	Intermediate Similarity	NPC81515
0.8092	Intermediate Similarity	NPC205195
0.8092	Intermediate Similarity	NPC321638

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC313193 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	201
0.1-0.2	783
0.2-0.3	1502
0.3-0.4	2988
0.4-0.5	1981
0.5-0.6	1195
0.6-0.7	463
0.7-0.8	46
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8803	High Similarity	NPD1091	Approved
0.8092	Intermediate Similarity	NPD7266	Discontinued
0.7642	Intermediate Similarity	NPD1357	Approved
0.7538	Intermediate Similarity	NPD3027	Phase 3
0.7521	Intermediate Similarity	NPD290	Approved
0.7518	Intermediate Similarity	NPD1653	Approved
0.75	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1613	Approved
0.7458	Intermediate Similarity	NPD2684	Approved
0.744	Intermediate Similarity	NPD5125	Phase 3
0.744	Intermediate Similarity	NPD5126	Approved
0.7417	Intermediate Similarity	NPD969	Suspended
0.7355	Intermediate Similarity	NPD7843	Approved
0.7333	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD3705	Approved
0.7321	Intermediate Similarity	NPD2934	Approved
0.7321	Intermediate Similarity	NPD2933	Approved
0.7304	Intermediate Similarity	NPD1242	Phase 1
0.729	Intermediate Similarity	NPD111	Approved
0.7288	Intermediate Similarity	NPD968	Approved
0.7286	Intermediate Similarity	NPD5058	Phase 3
0.728	Intermediate Similarity	NPD1548	Phase 1
0.7257	Intermediate Similarity	NPD2859	Approved
0.7257	Intermediate Similarity	NPD2860	Approved
0.7241	Intermediate Similarity	NPD940	Approved
0.7241	Intermediate Similarity	NPD846	Approved
0.7227	Intermediate Similarity	NPD1358	Approved
0.7197	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD1610	Phase 2
0.7177	Intermediate Similarity	NPD7157	Approved
0.7143	Intermediate Similarity	NPD9545	Approved
0.7131	Intermediate Similarity	NPD228	Approved
0.7121	Intermediate Similarity	NPD2861	Phase 2
0.7121	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD6190	Approved
0.708	Intermediate Similarity	NPD4538	Approved
0.708	Intermediate Similarity	NPD4536	Approved
0.708	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1652	Phase 2
0.7071	Intermediate Similarity	NPD6674	Discontinued
0.7069	Intermediate Similarity	NPD3020	Approved
0.7068	Intermediate Similarity	NPD4908	Phase 1
0.7029	Intermediate Similarity	NPD5960	Phase 3
0.7029	Intermediate Similarity	NPD5588	Approved
0.7027	Intermediate Similarity	NPD8455	Phase 2
0.7018	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.697	Remote Similarity	NPD3094	Phase 2
0.6967	Remote Similarity	NPD3022	Approved
0.6967	Remote Similarity	NPD3021	Approved
0.6963	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD291	Approved
0.6947	Remote Similarity	NPD3685	Discontinued
0.6923	Remote Similarity	NPD422	Phase 1
0.6912	Remote Similarity	NPD6233	Phase 2
0.6903	Remote Similarity	NPD9365	Approved
0.6899	Remote Similarity	NPD9384	Approved
0.6899	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD6516	Phase 2
0.6899	Remote Similarity	NPD9381	Approved
0.6899	Remote Similarity	NPD5846	Approved
0.6894	Remote Similarity	NPD8651	Approved
0.6889	Remote Similarity	NPD3179	Approved
0.6889	Remote Similarity	NPD3180	Approved
0.686	Remote Similarity	NPD3134	Approved
0.6835	Remote Similarity	NPD7097	Phase 1
0.6831	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD556	Approved
0.6818	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD230	Phase 1
0.6812	Remote Similarity	NPD4340	Discontinued
0.6809	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.68	Remote Similarity	NPD821	Approved
0.6797	Remote Similarity	NPD16	Approved
0.6797	Remote Similarity	NPD856	Approved
0.6794	Remote Similarity	NPD3092	Approved
0.6783	Remote Similarity	NPD4628	Phase 3
0.6774	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD6671	Approved
0.6739	Remote Similarity	NPD4060	Phase 1
0.6715	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6715	Remote Similarity	NPD6798	Discontinued
0.6711	Remote Similarity	NPD4380	Phase 2
0.6709	Remote Similarity	NPD7054	Approved
0.6709	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD2982	Phase 2
0.6692	Remote Similarity	NPD9622	Approved
0.6692	Remote Similarity	NPD4659	Approved
0.6692	Remote Similarity	NPD2983	Phase 2
0.6691	Remote Similarity	NPD5124	Phase 1
0.6691	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD2978	Approved
0.6689	Remote Similarity	NPD2977	Approved
0.6667	Remote Similarity	NPD1809	Phase 2
0.6667	Remote Similarity	NPD7074	Phase 3
0.6667	Remote Similarity	NPD6405	Approved
0.6667	Remote Similarity	NPD6407	Approved
0.6667	Remote Similarity	NPD4108	Discontinued
0.6667	Remote Similarity	NPD4062	Phase 3
0.6667	Remote Similarity	NPD318	Approved
0.6667	Remote Similarity	NPD7472	Approved
0.6667	Remote Similarity	NPD317	Approved
0.6667	Remote Similarity	NPD844	Approved
0.6667	Remote Similarity	NPD1535	Discovery
0.6646	Remote Similarity	NPD7228	Approved
0.6646	Remote Similarity	NPD3818	Discontinued
0.6644	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD6653	Approved
0.6643	Remote Similarity	NPD2424	Discontinued
0.6638	Remote Similarity	NPD845	Approved
0.6625	Remote Similarity	NPD6797	Phase 2
0.6623	Remote Similarity	NPD37	Approved
0.6623	Remote Similarity	NPD6234	Discontinued
0.6619	Remote Similarity	NPD3062	Approved
0.6619	Remote Similarity	NPD3061	Approved
0.6619	Remote Similarity	NPD3059	Approved
0.6617	Remote Similarity	NPD2981	Phase 2
0.6617	Remote Similarity	NPD2561	Approved
0.6617	Remote Similarity	NPD2562	Approved
0.6617	Remote Similarity	NPD2235	Phase 2
0.6617	Remote Similarity	NPD1481	Phase 2
0.6617	Remote Similarity	NPD2231	Phase 2
0.6615	Remote Similarity	NPD3091	Approved
0.6614	Remote Similarity	NPD5283	Phase 1
0.6601	Remote Similarity	NPD4966	Approved
0.6601	Remote Similarity	NPD4965	Approved
0.6601	Remote Similarity	NPD4967	Phase 2
0.6599	Remote Similarity	NPD3536	Discontinued
0.6594	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD1817	Approved
0.6593	Remote Similarity	NPD1820	Approved
0.6593	Remote Similarity	NPD4103	Phase 2
0.6593	Remote Similarity	NPD1819	Approved
0.6593	Remote Similarity	NPD1818	Approved
0.6589	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD7685	Pre-registration
0.6584	Remote Similarity	NPD7251	Discontinued
0.6584	Remote Similarity	NPD6559	Discontinued
0.6583	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD3028	Approved
0.6581	Remote Similarity	NPD9296	Approved
0.6579	Remote Similarity	NPD9295	Approved
0.6579	Remote Similarity	NPD689	Discontinued
0.6573	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD1375	Discontinued
0.6571	Remote Similarity	NPD6355	Discontinued
0.6567	Remote Similarity	NPD6583	Phase 3
0.6567	Remote Similarity	NPD6582	Phase 2
0.6567	Remote Similarity	NPD4749	Approved
0.656	Remote Similarity	NPD4750	Phase 3
0.6552	Remote Similarity	NPD4535	Phase 3
0.6549	Remote Similarity	NPD7033	Discontinued
0.6545	Remote Similarity	NPD9089	Approved
0.6544	Remote Similarity	NPD9619	Approved
0.6544	Remote Similarity	NPD9621	Approved
0.6544	Remote Similarity	NPD5647	Approved
0.6544	Remote Similarity	NPD9620	Approved
0.6543	Remote Similarity	NPD7808	Phase 3
0.6543	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD9294	Approved
0.6535	Remote Similarity	NPD1138	Approved
0.6535	Remote Similarity	NPD5535	Approved
0.6532	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD9532	Phase 3
0.6532	Remote Similarity	NPD9552	Approved
0.6528	Remote Similarity	NPD1549	Phase 2
0.6525	Remote Similarity	NPD3052	Approved
0.6525	Remote Similarity	NPD817	Approved
0.6525	Remote Similarity	NPD823	Approved
0.6525	Remote Similarity	NPD5314	Approved
0.6525	Remote Similarity	NPD3054	Approved
0.6515	Remote Similarity	NPD1778	Approved
0.6512	Remote Similarity	NPD191	Approved
0.6507	Remote Similarity	NPD2677	Approved
0.65	Remote Similarity	NPD2238	Phase 2
0.65	Remote Similarity	NPD3620	Phase 2
0.65	Remote Similarity	NPD1558	Phase 1
0.65	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD3018	Phase 2
0.6491	Remote Similarity	NPD9094	Approved
0.6489	Remote Similarity	NPD7741	Discontinued
0.6489	Remote Similarity	NPD1894	Discontinued
0.6486	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD4236	Phase 3
0.6483	Remote Similarity	NPD4237	Approved
0.6483	Remote Similarity	NPD3060	Approved
0.6481	Remote Similarity	NPD9088	Approved
0.6475	Remote Similarity	NPD3764	Approved
0.6475	Remote Similarity	NPD601	Approved
0.6475	Remote Similarity	NPD597	Approved
0.6475	Remote Similarity	NPD1048	Approved
0.6475	Remote Similarity	NPD598	Approved
0.6471	Remote Similarity	NPD1131	Approved
0.6471	Remote Similarity	NPD1133	Approved
0.6471	Remote Similarity	NPD1129	Approved
0.6471	Remote Similarity	NPD288	Approved

Structure

CID313193 OpenBabel06191716122D 22 23 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 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 -4.3301 -2.5000 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 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 -5.1962 -4.0000 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 2 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 0.0000 -1.0000 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 -6.0622 -4.5000 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 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 -0.8660 -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 2 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 8 1 6 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 1 0 0 0 13 14 1 0 0 0 0 13 19 1 6 0 0 0 14 15 1 0 0 0 0 14 20 1 1 0 0 0 15 21 1 6 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14048613
ChEMBL	CHEMBL3581238
ZINC

Physicochemical Properties

Molecular Weight:	312.12
ALogP:	-2.1881
MLogP:	2.34
XLogP:	0.682
# Rotatable Bonds:	10
Polar Surface Area:	119.61
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	22

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