NPASS Natural Product

Natural Product: NPC472387

Natural Product ID:	NPC472387
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H30O14
Standard InCHIKey:	FJLKAZQJDBQWKZ-GACAFGRPSA-N
Standard InCHI:	InChI=1S/C30H30O14/c1-39-21-11-18(35)23-17(34)10-20(41-27(23)26(21)40-2)16-9-15(33)7-8-19(16)42-30-25(37)28(24(36)22(12-31)43-30)44-29(38)13-3-5-14(32)6-4-13/h3-9,11,20,22,24-25,28,30-33,35-37H,10,12H2,1-2H3/t20-,22+,24+,25+,28-,30+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2ccc(cc2[C@@H]2CC(=O)c3c(O2)c(OC)c(cc3O)OC)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1ccc(cc1)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
NPO20278	Scutellaria indica	Species	Lamiaceae	Eukaryota	Whole Plants			PMID[25637363]

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
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	30000	nM	12086488

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 NPC472387 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	325
0.1-0.2	1274
0.2-0.3	2618
0.3-0.4	5643
0.4-0.5	6453
0.5-0.6	3688
0.6-0.7	3384
0.7-0.8	4343
0.8-0.85	1688
0.85-0.9	1044
0.9-0.95	375
0.95-1	54

Similarity Score	Similarity Level	Natural Product ID
0.9879	High Similarity	NPC476618
0.9879	High Similarity	NPC476619
0.9879	High Similarity	NPC476622
0.9879	High Similarity	NPC476623
0.9879	High Similarity	NPC476621
0.9879	High Similarity	NPC476620
0.9756	High Similarity	NPC472386
0.9699	High Similarity	NPC472992
0.9699	High Similarity	NPC472991
0.9695	High Similarity	NPC44558
0.9636	High Similarity	NPC267254
0.9636	High Similarity	NPC47140
0.9636	High Similarity	NPC67134
0.9634	High Similarity	NPC472381
0.9634	High Similarity	NPC472383
0.9586	High Similarity	NPC36138
0.9581	High Similarity	NPC472384
0.9581	High Similarity	NPC472382
0.9581	High Similarity	NPC472380
0.9578	High Similarity	NPC172033
0.9578	High Similarity	NPC472993
0.9578	High Similarity	NPC51774
0.9578	High Similarity	NPC175230
0.9578	High Similarity	NPC88560
0.9578	High Similarity	NPC236191
0.9578	High Similarity	NPC239549
0.9576	High Similarity	NPC183357
0.9576	High Similarity	NPC105511
0.9576	High Similarity	NPC22195
0.9576	High Similarity	NPC149011
0.9576	High Similarity	NPC34287
0.9576	High Similarity	NPC474434
0.9576	High Similarity	NPC471416
0.9576	High Similarity	NPC204937
0.9576	High Similarity	NPC21190
0.9573	High Similarity	NPC93099
0.9529	High Similarity	NPC470416
0.9521	High Similarity	NPC102028
0.9518	High Similarity	NPC301683
0.9518	High Similarity	NPC205076
0.9518	High Similarity	NPC211594
0.9518	High Similarity	NPC48773
0.9518	High Similarity	NPC156977
0.9518	High Similarity	NPC307518
0.9518	High Similarity	NPC475155
0.9518	High Similarity	NPC172807
0.9518	High Similarity	NPC254540
0.9515	High Similarity	NPC471457
0.9515	High Similarity	NPC183036
0.9515	High Similarity	NPC210042
0.9515	High Similarity	NPC112755
0.9515	High Similarity	NPC170675
0.9515	High Similarity	NPC95855
0.9515	High Similarity	NPC229687
0.9464	High Similarity	NPC268533
0.9461	High Similarity	NPC204693
0.9458	High Similarity	NPC224462
0.9458	High Similarity	NPC51326
0.9458	High Similarity	NPC231194
0.9458	High Similarity	NPC293004
0.9455	High Similarity	NPC14662
0.9455	High Similarity	NPC45400
0.9455	High Similarity	NPC116745
0.9455	High Similarity	NPC135345
0.9408	High Similarity	NPC477895
0.9408	High Similarity	NPC217520
0.9408	High Similarity	NPC139571
0.9408	High Similarity	NPC35167
0.9405	High Similarity	NPC477848
0.9405	High Similarity	NPC264735
0.9405	High Similarity	NPC142996
0.9401	High Similarity	NPC271848
0.9401	High Similarity	NPC81332
0.9401	High Similarity	NPC262580
0.9401	High Similarity	NPC289396
0.9401	High Similarity	NPC3583
0.9401	High Similarity	NPC212038
0.9401	High Similarity	NPC259152
0.9398	High Similarity	NPC105025
0.9398	High Similarity	NPC475942
0.9398	High Similarity	NPC61791
0.9398	High Similarity	NPC58053
0.9398	High Similarity	NPC201292
0.9398	High Similarity	NPC293629
0.9398	High Similarity	NPC226294
0.9398	High Similarity	NPC469931
0.9398	High Similarity	NPC186807
0.9398	High Similarity	NPC45638
0.9398	High Similarity	NPC93337
0.9394	High Similarity	NPC5778
0.9394	High Similarity	NPC236934
0.939	High Similarity	NPC127415
0.9357	High Similarity	NPC470445
0.9357	High Similarity	NPC470447
0.9357	High Similarity	NPC470446
0.9357	High Similarity	NPC470449
0.9353	High Similarity	NPC471030
0.9349	High Similarity	NPC233994
0.9349	High Similarity	NPC472385
0.9349	High Similarity	NPC61904
0.9349	High Similarity	NPC198324
0.9349	High Similarity	NPC169733
0.9349	High Similarity	NPC144097
0.9349	High Similarity	NPC211532
0.9341	High Similarity	NPC199079
0.9341	High Similarity	NPC177731
0.9341	High Similarity	NPC105095
0.9341	High Similarity	NPC210808
0.9341	High Similarity	NPC194483
0.9341	High Similarity	NPC44328
0.9341	High Similarity	NPC52353
0.9341	High Similarity	NPC79056
0.9337	High Similarity	NPC243877
0.9337	High Similarity	NPC58716
0.9337	High Similarity	NPC45618
0.9337	High Similarity	NPC146792
0.9337	High Similarity	NPC229729
0.9333	High Similarity	NPC165720
0.9329	High Similarity	NPC472876
0.9302	High Similarity	NPC21359
0.9302	High Similarity	NPC25946
0.9302	High Similarity	NPC470720
0.9302	High Similarity	NPC470713
0.9302	High Similarity	NPC460984
0.9302	High Similarity	NPC470455
0.9302	High Similarity	NPC470451
0.9302	High Similarity	NPC470717
0.9298	High Similarity	NPC469371
0.9294	High Similarity	NPC475261
0.9294	High Similarity	NPC253521
0.9294	High Similarity	NPC258044
0.9294	High Similarity	NPC217387
0.9294	High Similarity	NPC293626
0.9294	High Similarity	NPC113836
0.9294	High Similarity	NPC196127
0.9294	High Similarity	NPC267680
0.9294	High Similarity	NPC37668
0.929	High Similarity	NPC210094
0.929	High Similarity	NPC237435
0.929	High Similarity	NPC43211
0.929	High Similarity	NPC81042
0.929	High Similarity	NPC115760
0.929	High Similarity	NPC101191
0.929	High Similarity	NPC135277
0.929	High Similarity	NPC223426
0.929	High Similarity	NPC49344
0.929	High Similarity	NPC34267
0.929	High Similarity	NPC214621
0.9286	High Similarity	NPC102851
0.9286	High Similarity	NPC476405
0.9286	High Similarity	NPC9002
0.9286	High Similarity	NPC256760
0.9286	High Similarity	NPC257011
0.9286	High Similarity	NPC137871
0.9286	High Similarity	NPC117260
0.9286	High Similarity	NPC5786
0.9286	High Similarity	NPC288152
0.9281	High Similarity	NPC195257
0.9281	High Similarity	NPC43587
0.9281	High Similarity	NPC209296
0.9277	High Similarity	NPC210073
0.9277	High Similarity	NPC115674
0.9277	High Similarity	NPC70441
0.9277	High Similarity	NPC99957
0.9277	High Similarity	NPC181616
0.9273	High Similarity	NPC29830
0.9273	High Similarity	NPC309025
0.9273	High Similarity	NPC243930
0.9273	High Similarity	NPC88023
0.9273	High Similarity	NPC121290
0.9273	High Similarity	NPC88043
0.9253	High Similarity	NPC473618
0.9249	High Similarity	NPC470719
0.9249	High Similarity	NPC473554
0.9249	High Similarity	NPC111490
0.9249	High Similarity	NPC295625
0.9249	High Similarity	NPC261623
0.9244	High Similarity	NPC156785
0.9244	High Similarity	NPC35924
0.9244	High Similarity	NPC241781
0.9244	High Similarity	NPC470718
0.9244	High Similarity	NPC199172
0.9244	High Similarity	NPC162394
0.924	High Similarity	NPC470444
0.924	High Similarity	NPC473895
0.924	High Similarity	NPC473571
0.924	High Similarity	NPC470443
0.924	High Similarity	NPC473682
0.924	High Similarity	NPC110941
0.924	High Similarity	NPC126784
0.924	High Similarity	NPC241423
0.9235	High Similarity	NPC65563
0.9235	High Similarity	NPC8573
0.9235	High Similarity	NPC470949
0.9231	High Similarity	NPC4390
0.9231	High Similarity	NPC42773
0.9231	High Similarity	NPC101026
0.9231	High Similarity	NPC24043
0.9231	High Similarity	NPC169977
0.9231	High Similarity	NPC208668

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472387 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	331
0.1-0.2	895
0.2-0.3	1790
0.3-0.4	2596
0.4-0.5	1912
0.5-0.6	1020
0.6-0.7	427
0.7-0.8	137
0.8-0.85	31
0.85-0.9	11
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9341	High Similarity	NPD7074	Phase 3
0.929	High Similarity	NPD4338	Clinical (unspecified phase)
0.9281	High Similarity	NPD7054	Approved
0.9226	High Similarity	NPD7472	Approved
0.9107	High Similarity	NPD3818	Discontinued
0.9102	High Similarity	NPD6166	Phase 2
0.9102	High Similarity	NPD6168	Clinical (unspecified phase)
0.9102	High Similarity	NPD6167	Clinical (unspecified phase)
0.9064	High Similarity	NPD7808	Phase 3
0.9059	High Similarity	NPD6797	Phase 2
0.9006	High Similarity	NPD7251	Discontinued
0.897	High Similarity	NPD4381	Clinical (unspecified phase)
0.8909	High Similarity	NPD4868	Clinical (unspecified phase)
0.8728	High Similarity	NPD7993	Clinical (unspecified phase)
0.8727	High Similarity	NPD1934	Approved
0.8721	High Similarity	NPD7804	Clinical (unspecified phase)
0.8675	High Similarity	NPD2801	Approved
0.8613	High Similarity	NPD5844	Phase 1
0.8571	High Similarity	NPD6559	Discontinued
0.8563	High Similarity	NPD2393	Clinical (unspecified phase)
0.8529	High Similarity	NPD5494	Approved
0.8512	High Similarity	NPD3817	Phase 2
0.8453	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8412	Intermediate Similarity	NPD7075	Discontinued
0.8402	Intermediate Similarity	NPD5402	Approved
0.8383	Intermediate Similarity	NPD4380	Phase 2
0.8371	Intermediate Similarity	NPD8312	Approved
0.8371	Intermediate Similarity	NPD8313	Approved
0.8353	Intermediate Similarity	NPD3882	Suspended
0.8343	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7411	Suspended
0.8324	Intermediate Similarity	NPD6232	Discontinued
0.8313	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8286	Intermediate Similarity	NPD7473	Discontinued
0.8263	Intermediate Similarity	NPD1653	Approved
0.8239	Intermediate Similarity	NPD7228	Approved
0.8235	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD1465	Phase 2
0.8176	Intermediate Similarity	NPD6801	Discontinued
0.8161	Intermediate Similarity	NPD7199	Phase 2
0.8161	Intermediate Similarity	NPD6959	Discontinued
0.8133	Intermediate Similarity	NPD1511	Approved
0.8129	Intermediate Similarity	NPD7819	Suspended
0.8125	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8083	Intermediate Similarity	NPD8151	Discontinued
0.8081	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD1549	Phase 2
0.8036	Intermediate Similarity	NPD1512	Approved
0.8034	Intermediate Similarity	NPD3751	Discontinued
0.8024	Intermediate Similarity	NPD6799	Approved
0.801	Intermediate Similarity	NPD7435	Discontinued
0.8	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7783	Phase 2
0.7988	Intermediate Similarity	NPD5403	Approved
0.7988	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7978	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD37	Approved
0.7956	Intermediate Similarity	NPD7685	Pre-registration
0.7947	Intermediate Similarity	NPD6781	Approved
0.7947	Intermediate Similarity	NPD6782	Approved
0.7947	Intermediate Similarity	NPD6776	Approved
0.7947	Intermediate Similarity	NPD6779	Approved
0.7947	Intermediate Similarity	NPD6780	Approved
0.7947	Intermediate Similarity	NPD6778	Approved
0.7947	Intermediate Similarity	NPD6777	Approved
0.7943	Intermediate Similarity	NPD6234	Discontinued
0.7931	Intermediate Similarity	NPD4966	Approved
0.7931	Intermediate Similarity	NPD4965	Approved
0.7931	Intermediate Similarity	NPD4967	Phase 2
0.7919	Intermediate Similarity	NPD8455	Phase 2
0.7917	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD3787	Discontinued
0.7886	Intermediate Similarity	NPD3749	Approved
0.787	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD5401	Approved
0.7857	Intermediate Similarity	NPD7240	Approved
0.7849	Intermediate Similarity	NPD6599	Discontinued
0.7829	Intermediate Similarity	NPD7768	Phase 2
0.7824	Intermediate Similarity	NPD7696	Phase 3
0.7824	Intermediate Similarity	NPD7698	Approved
0.7824	Intermediate Similarity	NPD7697	Approved
0.7818	Intermediate Similarity	NPD2796	Approved
0.7784	Intermediate Similarity	NPD7871	Phase 2
0.7784	Intermediate Similarity	NPD7870	Phase 2
0.7771	Intermediate Similarity	NPD7266	Discontinued
0.7766	Intermediate Similarity	NPD7874	Approved
0.7766	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD1510	Phase 2
0.7755	Intermediate Similarity	NPD7701	Phase 2
0.7738	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD2935	Discontinued
0.7692	Intermediate Similarity	NPD6190	Approved
0.7684	Intermediate Similarity	NPD6534	Approved
0.7684	Intermediate Similarity	NPD6535	Approved
0.7683	Intermediate Similarity	NPD1933	Approved
0.768	Intermediate Similarity	NPD6823	Phase 2
0.7679	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD3926	Phase 2
0.7656	Intermediate Similarity	NPD7699	Phase 2
0.7656	Intermediate Similarity	NPD7700	Phase 2
0.7654	Intermediate Similarity	NPD1247	Approved
0.764	Intermediate Similarity	NPD919	Approved
0.7633	Intermediate Similarity	NPD3750	Approved
0.7633	Intermediate Similarity	NPD4628	Phase 3
0.7622	Intermediate Similarity	NPD1240	Approved
0.7576	Intermediate Similarity	NPD230	Phase 1
0.7576	Intermediate Similarity	NPD447	Suspended
0.7553	Intermediate Similarity	NPD8150	Discontinued
0.755	Intermediate Similarity	NPD7801	Approved
0.753	Intermediate Similarity	NPD1607	Approved
0.7525	Intermediate Similarity	NPD7584	Approved
0.7515	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD1613	Approved
0.7515	Intermediate Similarity	NPD943	Approved
0.7515	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD8320	Phase 1
0.7513	Intermediate Similarity	NPD8319	Approved
0.7513	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1551	Phase 2
0.7486	Intermediate Similarity	NPD3226	Approved
0.7486	Intermediate Similarity	NPD7458	Discontinued
0.7476	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7462	Intermediate Similarity	NPD7680	Approved
0.7457	Intermediate Similarity	NPD2533	Approved
0.7457	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD2534	Approved
0.7457	Intermediate Similarity	NPD2532	Approved
0.7448	Intermediate Similarity	NPD6213	Phase 3
0.7448	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD6212	Phase 3
0.7436	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD5953	Discontinued
0.7394	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD920	Approved
0.7368	Intermediate Similarity	NPD8434	Phase 2
0.734	Intermediate Similarity	NPD7549	Discontinued
0.7337	Intermediate Similarity	NPD3748	Approved
0.7333	Intermediate Similarity	NPD3027	Phase 3
0.7313	Intermediate Similarity	NPD7585	Approved
0.7312	Intermediate Similarity	NPD7286	Phase 2
0.731	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7264	Intermediate Similarity	NPD7583	Approved
0.7257	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD2346	Discontinued
0.7246	Intermediate Similarity	NPD6233	Phase 2
0.7235	Intermediate Similarity	NPD2799	Discontinued
0.7212	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD7390	Discontinued
0.7189	Intermediate Similarity	NPD5242	Approved
0.7186	Intermediate Similarity	NPD2313	Discontinued
0.7186	Intermediate Similarity	NPD6798	Discontinued
0.7182	Intermediate Similarity	NPD5353	Approved
0.7174	Intermediate Similarity	NPD8127	Discontinued
0.7169	Intermediate Similarity	NPD4908	Phase 1
0.7169	Intermediate Similarity	NPD6832	Phase 2
0.7168	Intermediate Similarity	NPD2800	Approved
0.7168	Intermediate Similarity	NPD1243	Approved
0.7168	Intermediate Similarity	NPD6674	Discontinued
0.7167	Intermediate Similarity	NPD6844	Discontinued
0.7156	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD2344	Approved
0.7143	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7033	Discontinued
0.7129	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD7039	Approved
0.7105	Intermediate Similarity	NPD7038	Approved
0.7091	Intermediate Similarity	NPD1203	Approved
0.7083	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD7097	Phase 1
0.7065	Intermediate Similarity	NPD5005	Approved
0.7065	Intermediate Similarity	NPD5006	Approved
0.7059	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD8059	Phase 3
0.7056	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD5710	Approved
0.7043	Intermediate Similarity	NPD7229	Phase 3
0.7043	Intermediate Similarity	NPD5711	Approved
0.7035	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD4287	Approved
0.7017	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD6385	Approved
0.7017	Intermediate Similarity	NPD6386	Approved
0.7006	Intermediate Similarity	NPD9494	Approved
0.6995	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6100	Approved
0.6994	Remote Similarity	NPD6099	Approved
0.6989	Remote Similarity	NPD2309	Approved
0.6979	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD1652	Phase 2
0.697	Remote Similarity	NPD4363	Phase 3
0.697	Remote Similarity	NPD4360	Phase 2
0.6968	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7422	Clinical (unspecified phase)

Structure

NPC472387 OpenBabel07101719252D 44 48 0 0 1 0 0 0 0 0999 V2000 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 -4.3301 2.5000 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 -5.1962 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 1.7321 -0.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 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 -4.3301 1.5000 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 3.4641 -0.0000 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 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 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 2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 5.5000 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 4.5000 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 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -1.7321 1.0000 0.0000 C 0 0 1 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 0.0000 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 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 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 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 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 0.8660 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 5 1 0 0 0 0 3 13 2 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 31 1 0 0 0 0 13 29 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 17 23 1 0 0 0 0 17 34 2 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 42 1 0 0 0 0 20 16 1 1 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 12 1 6 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 36 1 1 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 25 37 1 1 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 44 1 6 0 0 0 29 38 2 0 0 0 0 29 44 1 0 0 0 0 30 42 1 6 0 0 0 30 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3397957
ZINC

Physicochemical Properties

Molecular Weight:	614.16
ALogP:	-3.756
MLogP:	3.22
XLogP:	-0.067
# Rotatable Bonds:	17
Polar Surface Area:	210.9
# H-Bond Aceptor:	7
# H-Bond Donor:	6
# Rings:	5
# Heavy Atoms:	44

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