NPASS Natural Product

Natural Product: NPC8927

Natural Product ID:	NPC8927
Common Name:	(11Bs)-7,11-Dihydroxy-4-(Hydroxymethyl)-3,9,11B-Trimethyl-1H-Naphtho[2,1-F][1]Benzofuran-2,6-Dione
IUPAC Name:	(11bS)-7,11-dihydroxy-4-(hydroxymethyl)-3,9,11b-trimethyl-1H-naphtho[2,1-f][1]benzofuran-2,6-dione
Synonyms:
Molecular Formula:	C20H18O6
Standard InCHIKey:	SEIQQHZEVVWEAF-FQEVSTJZSA-N
Standard InCHI:	InChI=1S/C20H18O6/c1-8-4-10-17(24)15-13(22)5-12-11(7-21)9(2)14(23)6-20(12,3)16(15)18(25)19(10)26-8/h4-5,21,24-25H,6-7H2,1-3H3/t20-/m0/s1
Canonical SMILES:	OCC1=C(C)C(=O)C[C@]2(C1=CC(=O)c1c2c(O)c2c(c1O)cc(o2)C)C
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
NPO20879	Clerodendrum bungei	Species	Lamiaceae	Eukaryota				PMID[18348535]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT71	Cell Line	HEK293	Homo sapiens	IC50	>	10000	nM	24900743
NPT319	Cell Line	B16	Mus musculus	IC50	>	10000	nM	PubChem BioAssay data set
NPT2511	Cell Line	HGC-27	Homo sapiens	IC50	>	10000	nM	12398531

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 NPC8927 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	370
0.1-0.2	1363
0.2-0.3	2542
0.3-0.4	6027
0.4-0.5	6881
0.5-0.6	3177
0.6-0.7	4087
0.7-0.8	4729
0.8-0.85	1387
0.85-0.9	306
0.9-0.95	14
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9881	High Similarity	NPC228209
0.982	High Similarity	NPC221820
0.9708	High Similarity	NPC240808
0.9702	High Similarity	NPC77179
0.9702	High Similarity	NPC23553
0.9532	High Similarity	NPC246153
0.9419	High Similarity	NPC240508
0.9191	High Similarity	NPC476273
0.9176	High Similarity	NPC28042
0.9128	High Similarity	NPC289244
0.9107	High Similarity	NPC475055
0.9075	High Similarity	NPC8127
0.9075	High Similarity	NPC49667
0.907	High Similarity	NPC30550
0.9059	High Similarity	NPC95715
0.9059	High Similarity	NPC247973
0.9053	High Similarity	NPC146584
0.9053	High Similarity	NPC21016
0.9017	High Similarity	NPC245975
0.9017	High Similarity	NPC287243
0.8994	High Similarity	NPC270837
0.8994	High Similarity	NPC173587
0.8994	High Similarity	NPC133065
0.8994	High Similarity	NPC60848
0.8994	High Similarity	NPC208120
0.896	High Similarity	NPC476640
0.896	High Similarity	NPC82217
0.896	High Similarity	NPC65885
0.896	High Similarity	NPC216842
0.896	High Similarity	NPC277510
0.8941	High Similarity	NPC473286
0.8941	High Similarity	NPC39306
0.8941	High Similarity	NPC326520
0.8941	High Similarity	NPC37183
0.8939	High Similarity	NPC295436
0.8935	High Similarity	NPC294965
0.8935	High Similarity	NPC470694
0.8927	High Similarity	NPC476170
0.8914	High Similarity	NPC246877
0.8908	High Similarity	NPC227906
0.8902	High Similarity	NPC230619
0.8902	High Similarity	NPC54098
0.8895	High Similarity	NPC213416
0.8895	High Similarity	NPC247136
0.8889	High Similarity	NPC170245
0.8889	High Similarity	NPC277480
0.8882	High Similarity	NPC329669
0.8882	High Similarity	NPC472278
0.8882	High Similarity	NPC197168
0.8882	High Similarity	NPC236132
0.8882	High Similarity	NPC473313
0.8882	High Similarity	NPC7483
0.8882	High Similarity	NPC220313
0.8882	High Similarity	NPC18100
0.8876	High Similarity	NPC66288
0.8851	High Similarity	NPC310794
0.8844	High Similarity	NPC315306
0.8844	High Similarity	NPC313717
0.8844	High Similarity	NPC476641
0.8837	High Similarity	NPC232936
0.8837	High Similarity	NPC470704
0.883	High Similarity	NPC25361
0.883	High Similarity	NPC472277
0.883	High Similarity	NPC45449
0.883	High Similarity	NPC36320
0.8824	High Similarity	NPC84515
0.8824	High Similarity	NPC81679
0.8824	High Similarity	NPC312056
0.8817	High Similarity	NPC228785
0.8817	High Similarity	NPC14353
0.8817	High Similarity	NPC56085
0.8793	High Similarity	NPC307286
0.8786	High Similarity	NPC202470
0.8772	High Similarity	NPC263092
0.8772	High Similarity	NPC41301
0.8772	High Similarity	NPC476822
0.8772	High Similarity	NPC470459
0.8772	High Similarity	NPC472281
0.8772	High Similarity	NPC475985
0.8772	High Similarity	NPC39305
0.8772	High Similarity	NPC205265
0.8772	High Similarity	NPC59295
0.8772	High Similarity	NPC1755
0.8772	High Similarity	NPC1706
0.8765	High Similarity	NPC258331
0.8765	High Similarity	NPC187354
0.8765	High Similarity	NPC269117
0.8765	High Similarity	NPC188486
0.8765	High Similarity	NPC40491
0.8765	High Similarity	NPC32694
0.8765	High Similarity	NPC61010
0.8765	High Similarity	NPC278052
0.8757	High Similarity	NPC196879
0.8757	High Similarity	NPC100123
0.8757	High Similarity	NPC104682
0.8757	High Similarity	NPC183843
0.8743	High Similarity	NPC471969
0.8743	High Similarity	NPC233956
0.8736	High Similarity	NPC109827
0.8736	High Similarity	NPC472276
0.8736	High Similarity	NPC124470
0.8736	High Similarity	NPC131866
0.8728	High Similarity	NPC50394
0.8728	High Similarity	NPC45760
0.8728	High Similarity	NPC117854
0.8728	High Similarity	NPC241820
0.8728	High Similarity	NPC6588
0.8728	High Similarity	NPC477154
0.8728	High Similarity	NPC126204
0.8721	High Similarity	NPC470457
0.8721	High Similarity	NPC475888
0.8713	High Similarity	NPC272722
0.8713	High Similarity	NPC211107
0.8713	High Similarity	NPC238995
0.8708	High Similarity	NPC475996
0.8706	High Similarity	NPC320359
0.8706	High Similarity	NPC474287
0.8706	High Similarity	NPC84571
0.8706	High Similarity	NPC119224
0.8706	High Similarity	NPC235018
0.8706	High Similarity	NPC45146
0.8706	High Similarity	NPC475886
0.8706	High Similarity	NPC313368
0.8706	High Similarity	NPC246478
0.8701	High Similarity	NPC297807
0.8698	High Similarity	NPC262286
0.8698	High Similarity	NPC241904
0.8698	High Similarity	NPC300727
0.8698	High Similarity	NPC217677
0.8698	High Similarity	NPC165977
0.8698	High Similarity	NPC36852
0.869	High Similarity	NPC234485
0.8686	High Similarity	NPC260263
0.8686	High Similarity	NPC28589
0.8686	High Similarity	NPC248593
0.8686	High Similarity	NPC174700
0.8686	High Similarity	NPC121333
0.8686	High Similarity	NPC158226
0.8678	High Similarity	NPC165456
0.8678	High Similarity	NPC163130
0.8678	High Similarity	NPC288813
0.8678	High Similarity	NPC165979
0.8678	High Similarity	NPC152477
0.8671	High Similarity	NPC62444
0.8671	High Similarity	NPC191012
0.8671	High Similarity	NPC37870
0.8671	High Similarity	NPC470462
0.8663	High Similarity	NPC124038
0.8663	High Similarity	NPC236521
0.8663	High Similarity	NPC474240
0.8663	High Similarity	NPC248638
0.8663	High Similarity	NPC152659
0.8659	High Similarity	NPC471842
0.8659	High Similarity	NPC182693
0.8655	High Similarity	NPC474351
0.8655	High Similarity	NPC474187
0.8655	High Similarity	NPC472275
0.8655	High Similarity	NPC474186
0.8655	High Similarity	NPC311740
0.8655	High Similarity	NPC308992
0.8655	High Similarity	NPC475883
0.8647	High Similarity	NPC476242
0.8647	High Similarity	NPC195832
0.8647	High Similarity	NPC16935
0.8647	High Similarity	NPC85121
0.8647	High Similarity	NPC185258
0.8647	High Similarity	NPC477410
0.8647	High Similarity	NPC172770
0.8647	High Similarity	NPC235448
0.8647	High Similarity	NPC329091
0.8644	High Similarity	NPC478050
0.8644	High Similarity	NPC107244
0.8639	High Similarity	NPC45131
0.8639	High Similarity	NPC142339
0.8639	High Similarity	NPC138243
0.8639	High Similarity	NPC274730
0.8639	High Similarity	NPC180924
0.8636	High Similarity	NPC473834
0.8636	High Similarity	NPC475080
0.8631	High Similarity	NPC127172
0.8629	High Similarity	NPC281835
0.8629	High Similarity	NPC101107
0.8629	High Similarity	NPC17219
0.8621	High Similarity	NPC474024
0.8621	High Similarity	NPC478060
0.8621	High Similarity	NPC478059
0.8621	High Similarity	NPC158761
0.8621	High Similarity	NPC471975
0.8621	High Similarity	NPC150131
0.8621	High Similarity	NPC470374
0.8621	High Similarity	NPC470377
0.8621	High Similarity	NPC470456
0.8621	High Similarity	NPC193222
0.8621	High Similarity	NPC473094
0.8619	High Similarity	NPC174486
0.8613	High Similarity	NPC38914
0.8613	High Similarity	NPC314653
0.8613	High Similarity	NPC316262
0.8613	High Similarity	NPC303174
0.8613	High Similarity	NPC275780

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC8927 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	364
0.1-0.2	929
0.2-0.3	1850
0.3-0.4	2696
0.4-0.5	1904
0.5-0.6	896
0.6-0.7	367
0.7-0.8	139
0.8-0.85	14
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8547	High Similarity	NPD1247	Approved
0.8529	High Similarity	NPD3882	Suspended
0.8412	Intermediate Similarity	NPD2801	Approved
0.8304	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD5494	Approved
0.8258	Intermediate Similarity	NPD5844	Phase 1
0.8246	Intermediate Similarity	NPD1934	Approved
0.8202	Intermediate Similarity	NPD3818	Discontinued
0.8192	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8192	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8192	Intermediate Similarity	NPD6166	Phase 2
0.8182	Intermediate Similarity	NPD6232	Discontinued
0.8146	Intermediate Similarity	NPD7473	Discontinued
0.8022	Intermediate Similarity	NPD6559	Discontinued
0.8011	Intermediate Similarity	NPD919	Approved
0.8	Intermediate Similarity	NPD1512	Approved
0.7978	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD3817	Phase 2
0.7941	Intermediate Similarity	NPD2534	Approved
0.7941	Intermediate Similarity	NPD2532	Approved
0.7941	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD2533	Approved
0.7933	Intermediate Similarity	NPD3926	Phase 2
0.7921	Intermediate Similarity	NPD6959	Discontinued
0.7919	Intermediate Similarity	NPD6599	Discontinued
0.7914	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7903	Intermediate Similarity	NPD8434	Phase 2
0.7882	Intermediate Similarity	NPD1511	Approved
0.7857	Intermediate Similarity	NPD2800	Approved
0.7853	Intermediate Similarity	NPD7075	Discontinued
0.7816	Intermediate Similarity	NPD4380	Phase 2
0.7814	Intermediate Similarity	NPD7074	Phase 3
0.7797	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD1465	Phase 2
0.7784	Intermediate Similarity	NPD7819	Suspended
0.7784	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7772	Intermediate Similarity	NPD6797	Phase 2
0.776	Intermediate Similarity	NPD7054	Approved
0.773	Intermediate Similarity	NPD7251	Discontinued
0.7727	Intermediate Similarity	NPD6801	Discontinued
0.7717	Intermediate Similarity	NPD7472	Approved
0.7688	Intermediate Similarity	NPD7808	Phase 3
0.7676	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD3749	Approved
0.7644	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD5402	Approved
0.7572	Intermediate Similarity	NPD6799	Approved
0.7571	Intermediate Similarity	NPD7411	Suspended
0.7568	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD3226	Approved
0.7556	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD920	Approved
0.7524	Intermediate Similarity	NPD4665	Approved
0.7524	Intermediate Similarity	NPD4111	Phase 1
0.7514	Intermediate Similarity	NPD6234	Discontinued
0.7514	Intermediate Similarity	NPD3751	Discontinued
0.75	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD1549	Phase 2
0.7474	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7462	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD7907	Approved
0.7442	Intermediate Similarity	NPD1243	Approved
0.7435	Intermediate Similarity	NPD8150	Discontinued
0.743	Intermediate Similarity	NPD37	Approved
0.7429	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD1510	Phase 2
0.7412	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD4965	Approved
0.7403	Intermediate Similarity	NPD4966	Approved
0.7403	Intermediate Similarity	NPD4967	Phase 2
0.7399	Intermediate Similarity	NPD4628	Phase 3
0.7396	Intermediate Similarity	NPD1607	Approved
0.7391	Intermediate Similarity	NPD5711	Approved
0.7391	Intermediate Similarity	NPD5710	Approved
0.7384	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD6782	Approved
0.7374	Intermediate Similarity	NPD6776	Approved
0.7374	Intermediate Similarity	NPD6778	Approved
0.7374	Intermediate Similarity	NPD6781	Approved
0.7374	Intermediate Similarity	NPD6777	Approved
0.7374	Intermediate Similarity	NPD6780	Approved
0.7374	Intermediate Similarity	NPD6779	Approved
0.7368	Intermediate Similarity	NPD2796	Approved
0.7351	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7199	Phase 2
0.7326	Intermediate Similarity	NPD1471	Phase 3
0.7326	Intermediate Similarity	NPD7228	Approved
0.7326	Intermediate Similarity	NPD2344	Approved
0.7314	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7768	Phase 2
0.7299	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD3750	Approved
0.7297	Intermediate Similarity	NPD3787	Discontinued
0.7278	Intermediate Similarity	NPD943	Approved
0.7278	Intermediate Similarity	NPD1240	Approved
0.7273	Intermediate Similarity	NPD7390	Discontinued
0.7267	Intermediate Similarity	NPD6100	Approved
0.7267	Intermediate Similarity	NPD6099	Approved
0.7267	Intermediate Similarity	NPD2935	Discontinued
0.7264	Intermediate Similarity	NPD7435	Discontinued
0.7247	Intermediate Similarity	NPD5403	Approved
0.7241	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD230	Phase 1
0.7232	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD2346	Discontinued
0.7219	Intermediate Similarity	NPD2403	Approved
0.7214	Intermediate Similarity	NPD2491	Approved
0.7214	Intermediate Similarity	NPD3057	Approved
0.7193	Intermediate Similarity	NPD6651	Approved
0.7188	Intermediate Similarity	NPD8313	Approved
0.7188	Intermediate Similarity	NPD8312	Approved
0.7178	Intermediate Similarity	NPD7697	Approved
0.7178	Intermediate Similarity	NPD7698	Approved
0.7178	Intermediate Similarity	NPD7696	Phase 3
0.7171	Intermediate Similarity	NPD8151	Discontinued
0.7159	Intermediate Similarity	NPD2309	Approved
0.7151	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7870	Phase 2
0.7143	Intermediate Similarity	NPD2163	Approved
0.7143	Intermediate Similarity	NPD7871	Phase 2
0.7136	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD5401	Approved
0.7129	Intermediate Similarity	NPD3533	Approved
0.7129	Intermediate Similarity	NPD2972	Approved
0.7129	Intermediate Similarity	NPD3448	Approved
0.7122	Intermediate Similarity	NPD7701	Phase 2
0.7121	Intermediate Similarity	NPD6535	Approved
0.7121	Intermediate Similarity	NPD6534	Approved
0.7104	Intermediate Similarity	NPD5760	Phase 2
0.7104	Intermediate Similarity	NPD5761	Phase 2
0.7076	Intermediate Similarity	NPD1613	Approved
0.7076	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD1551	Phase 2
0.7062	Intermediate Similarity	NPD6190	Approved
0.7053	Intermediate Similarity	NPD7874	Approved
0.7053	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD447	Suspended
0.7021	Intermediate Similarity	NPD7229	Phase 3
0.7019	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7801	Approved
0.7019	Intermediate Similarity	NPD7783	Phase 2
0.7017	Intermediate Similarity	NPD1653	Approved
0.7015	Intermediate Similarity	NPD7700	Phase 2
0.7015	Intermediate Similarity	NPD7699	Phase 2
0.7011	Intermediate Similarity	NPD3748	Approved
0.7	Intermediate Similarity	NPD3027	Phase 3
0.6995	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD2494	Approved
0.6995	Remote Similarity	NPD2493	Approved
0.6982	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD6823	Phase 2
0.6959	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD5953	Discontinued
0.6941	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6938	Remote Similarity	NPD5676	Approved
0.6937	Remote Similarity	NPD7048	Phase 3
0.6927	Remote Similarity	NPD7286	Phase 2
0.6914	Remote Similarity	NPD2799	Discontinued
0.6912	Remote Similarity	NPD3452	Approved
0.6912	Remote Similarity	NPD3450	Approved
0.691	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD6764	Approved
0.6907	Remote Similarity	NPD6765	Approved
0.6907	Remote Similarity	NPD7240	Approved
0.6901	Remote Similarity	NPD4625	Phase 3
0.6893	Remote Similarity	NPD4582	Approved
0.6893	Remote Similarity	NPD4583	Approved
0.6889	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD7458	Discontinued
0.6882	Remote Similarity	NPD9494	Approved
0.6881	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD8127	Discontinued
0.6863	Remote Similarity	NPD4107	Approved
0.686	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD8404	Phase 2
0.6845	Remote Similarity	NPD4002	Approved
0.6845	Remote Similarity	NPD4004	Approved
0.6836	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6834	Remote Similarity	NPD4287	Approved
0.6821	Remote Similarity	NPD7685	Pre-registration
0.6816	Remote Similarity	NPD7003	Approved
0.6813	Remote Similarity	NPD6273	Approved
0.6805	Remote Similarity	NPD6696	Suspended
0.6802	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.68	Remote Similarity	NPD2490	Approved
0.68	Remote Similarity	NPD2488	Approved
0.6798	Remote Similarity	NPD2975	Approved
0.6798	Remote Similarity	NPD2974	Approved
0.6798	Remote Similarity	NPD2973	Approved
0.6782	Remote Similarity	NPD4060	Phase 1

Structure

NPC8927 OpenBabel07101718202D 26 29 0 0 1 0 0 0 0 0999 V2000 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1472 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 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 8 1 0 0 0 0 2 9 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 22 2 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	24879398
ChEMBL	CHEMBL494629
ZINC

Physicochemical Properties

Molecular Weight:	354.11
ALogP:	-0.4204
MLogP:	3
XLogP:	-0.58
# Rotatable Bonds:	7
Polar Surface Area:	107.97
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	26

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