NPASS Natural Product

Natural Product: NPC221820

Natural Product ID:	NPC221820
Common Name:	(11Bs)-7,11-Dihydroxy-3,4,9,11B-Tetramethyl-1H-Naphtho[2,1-F][1]Benzofuran-2,6-Dione
IUPAC Name:	(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1H-naphtho[2,1-f][1]benzofuran-2,6-dione
Synonyms:
Molecular Formula:	C20H18O5
Standard InCHIKey:	OAUHNCIOZPVXOD-FQEVSTJZSA-N
Standard InCHI:	InChI=1S/C20H18O5/c1-8-5-11-17(23)15-13(21)6-12-9(2)10(3)14(22)7-20(12,4)16(15)18(24)19(11)25-8/h5-6,23-24H,7H2,1-4H3/t20-/m0/s1
Canonical SMILES:	Cc1cc2c(o1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CC(=O)C(=C2C)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
NPT2511	Cell Line	HGC-27	Homo sapiens	IC50	>	10000	nM	19128011
NPT319	Cell Line	B16	Mus musculus	IC50	>	10000	nM	PubChem BioAssay data set
NPT71	Cell Line	HEK293	Homo sapiens	IC50	>	10000	nM	24900743

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 NPC221820 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	385
0.1-0.2	1462
0.2-0.3	2674
0.3-0.4	6805
0.4-0.5	6241
0.5-0.6	2991
0.6-0.7	4247
0.7-0.8	4595
0.8-0.85	1144
0.85-0.9	320
0.9-0.95	18
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9879	High Similarity	NPC77179
0.9879	High Similarity	NPC23553
0.982	High Similarity	NPC8927
0.9702	High Similarity	NPC246153
0.9702	High Similarity	NPC228209
0.9586	High Similarity	NPC240508
0.9532	High Similarity	NPC240808
0.9353	High Similarity	NPC476273
0.9226	High Similarity	NPC28042
0.9176	High Similarity	NPC289244
0.9123	High Similarity	NPC8127
0.9123	High Similarity	NPC49667
0.9118	High Similarity	NPC30550
0.9107	High Similarity	NPC95715
0.9096	High Similarity	NPC470694
0.908	High Similarity	NPC476170
0.9064	High Similarity	NPC227906
0.9064	High Similarity	NPC245975
0.9042	High Similarity	NPC475055
0.9042	High Similarity	NPC133065
0.9042	High Similarity	NPC270837
0.9006	High Similarity	NPC82217
0.9006	High Similarity	NPC216842
0.9006	High Similarity	NPC65885
0.9006	High Similarity	NPC476640
0.8994	High Similarity	NPC470704
0.8988	High Similarity	NPC39306
0.8983	High Similarity	NPC295436
0.8982	High Similarity	NPC294965
0.8953	High Similarity	NPC287243
0.8947	High Similarity	NPC230619
0.8947	High Similarity	NPC54098
0.8941	High Similarity	NPC202470
0.8941	High Similarity	NPC247136
0.8933	High Similarity	NPC60848
0.8929	High Similarity	NPC208120
0.8929	High Similarity	NPC220313
0.8929	High Similarity	NPC173587
0.8929	High Similarity	NPC236132
0.8922	High Similarity	NPC66288
0.8916	High Similarity	NPC100123
0.8895	High Similarity	NPC277510
0.8889	High Similarity	NPC476641
0.8882	High Similarity	NPC247973
0.8882	High Similarity	NPC126204
0.8876	High Similarity	NPC326520
0.8876	High Similarity	NPC36320
0.8876	High Similarity	NPC37183
0.8876	High Similarity	NPC21016
0.8876	High Similarity	NPC45449
0.8876	High Similarity	NPC473286
0.8876	High Similarity	NPC146584
0.8869	High Similarity	NPC312056
0.8869	High Similarity	NPC84515
0.8862	High Similarity	NPC45146
0.8862	High Similarity	NPC119224
0.8862	High Similarity	NPC56085
0.8862	High Similarity	NPC235018
0.8862	High Similarity	NPC320359
0.8862	High Similarity	NPC14353
0.8862	High Similarity	NPC228785
0.8851	High Similarity	NPC297807
0.8851	High Similarity	NPC246877
0.8824	High Similarity	NPC170245
0.8824	High Similarity	NPC277480
0.8824	High Similarity	NPC37870
0.8817	High Similarity	NPC329669
0.8817	High Similarity	NPC473313
0.8817	High Similarity	NPC18100
0.8817	High Similarity	NPC59295
0.8817	High Similarity	NPC39305
0.8817	High Similarity	NPC1706
0.8817	High Similarity	NPC197168
0.8817	High Similarity	NPC472278
0.8817	High Similarity	NPC1755
0.8817	High Similarity	NPC263092
0.881	High Similarity	NPC61010
0.881	High Similarity	NPC32694
0.881	High Similarity	NPC258331
0.881	High Similarity	NPC188486
0.881	High Similarity	NPC278052
0.881	High Similarity	NPC40491
0.8807	High Similarity	NPC471842
0.8802	High Similarity	NPC172770
0.8802	High Similarity	NPC235448
0.8802	High Similarity	NPC196879
0.8802	High Similarity	NPC185258
0.8795	High Similarity	NPC138243
0.8795	High Similarity	NPC142339
0.8795	High Similarity	NPC274730
0.8786	High Similarity	NPC310794
0.8779	High Similarity	NPC101107
0.8779	High Similarity	NPC124470
0.8779	High Similarity	NPC109827
0.8772	High Similarity	NPC478059
0.8772	High Similarity	NPC471975
0.8772	High Similarity	NPC470377
0.8772	High Similarity	NPC470374
0.8772	High Similarity	NPC232936
0.8772	High Similarity	NPC478060
0.8772	High Similarity	NPC50394
0.8765	High Similarity	NPC472277
0.8765	High Similarity	NPC25361
0.8757	High Similarity	NPC272722
0.8757	High Similarity	NPC25152
0.8757	High Similarity	NPC81679
0.8757	High Similarity	NPC238995
0.875	High Similarity	NPC246478
0.875	High Similarity	NPC84571
0.875	High Similarity	NPC80375
0.8743	High Similarity	NPC187745
0.8743	High Similarity	NPC98546
0.8743	High Similarity	NPC236796
0.8743	High Similarity	NPC262286
0.8743	High Similarity	NPC165977
0.8743	High Similarity	NPC304008
0.8743	High Similarity	NPC241904
0.8743	High Similarity	NPC36852
0.8743	High Similarity	NPC161960
0.8743	High Similarity	NPC79053
0.8743	High Similarity	NPC300727
0.8743	High Similarity	NPC217677
0.8735	High Similarity	NPC234485
0.8728	High Similarity	NPC158226
0.8728	High Similarity	NPC307286
0.8721	High Similarity	NPC163130
0.8721	High Similarity	NPC165979
0.8721	High Similarity	NPC476637
0.8721	High Similarity	NPC213416
0.8721	High Similarity	NPC475805
0.8713	High Similarity	NPC62444
0.8713	High Similarity	NPC476056
0.8706	High Similarity	NPC41301
0.8706	High Similarity	NPC152659
0.8706	High Similarity	NPC189473
0.8706	High Similarity	NPC205265
0.8706	High Similarity	NPC303460
0.8706	High Similarity	NPC236521
0.8706	High Similarity	NPC306321
0.8706	High Similarity	NPC23298
0.8706	High Similarity	NPC7483
0.8706	High Similarity	NPC472281
0.8706	High Similarity	NPC476822
0.8706	High Similarity	NPC29055
0.8706	High Similarity	NPC475985
0.8706	High Similarity	NPC248638
0.8706	High Similarity	NPC207690
0.8698	High Similarity	NPC187354
0.8698	High Similarity	NPC311740
0.8698	High Similarity	NPC278427
0.8698	High Similarity	NPC472275
0.8693	High Similarity	NPC104682
0.869	High Similarity	NPC195832
0.869	High Similarity	NPC476242
0.869	High Similarity	NPC16935
0.8686	High Similarity	NPC471841
0.8683	High Similarity	NPC180924
0.8683	High Similarity	NPC115853
0.8683	High Similarity	NPC475799
0.8683	High Similarity	NPC13779
0.8683	High Similarity	NPC191146
0.8683	High Similarity	NPC472461
0.8683	High Similarity	NPC45131
0.8683	High Similarity	NPC3980
0.8683	High Similarity	NPC68093
0.8678	High Similarity	NPC473834
0.8678	High Similarity	NPC470942
0.8678	High Similarity	NPC233956
0.8675	High Similarity	NPC89474
0.8675	High Similarity	NPC127172
0.8671	High Similarity	NPC218533
0.8671	High Similarity	NPC315306
0.8671	High Similarity	NPC78830
0.8671	High Similarity	NPC472276
0.8671	High Similarity	NPC131866
0.8671	High Similarity	NPC313717
0.8663	High Similarity	NPC241820
0.8663	High Similarity	NPC45760
0.8663	High Similarity	NPC193222
0.8659	High Similarity	NPC174486
0.8655	High Similarity	NPC26386
0.8655	High Similarity	NPC275780
0.8655	High Similarity	NPC239752
0.8655	High Similarity	NPC472450
0.8652	High Similarity	NPC71260
0.8647	High Similarity	NPC78332
0.8647	High Similarity	NPC94796
0.8647	High Similarity	NPC329760
0.8644	High Similarity	NPC47883
0.8644	High Similarity	NPC475996
0.8639	High Similarity	NPC43490
0.8639	High Similarity	NPC200746
0.8639	High Similarity	NPC475886
0.8639	High Similarity	NPC475107
0.8639	High Similarity	NPC313368
0.8639	High Similarity	NPC474287
0.8639	High Similarity	NPC476980
0.8631	High Similarity	NPC219867
0.8631	High Similarity	NPC199463
0.8631	High Similarity	NPC273843

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC221820 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	380
0.1-0.2	985
0.2-0.3	1766
0.3-0.4	2792
0.4-0.5	1890
0.5-0.6	858
0.6-0.7	361
0.7-0.8	113
0.8-0.85	16
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.848	Intermediate Similarity	NPD1247	Approved
0.8462	Intermediate Similarity	NPD3882	Suspended
0.8452	Intermediate Similarity	NPD2801	Approved
0.8235	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8218	Intermediate Similarity	NPD6232	Discontinued
0.8208	Intermediate Similarity	NPD5494	Approved
0.8182	Intermediate Similarity	NPD7473	Discontinued
0.8176	Intermediate Similarity	NPD1934	Approved
0.8144	Intermediate Similarity	NPD1512	Approved
0.809	Intermediate Similarity	NPD5844	Phase 1
0.8034	Intermediate Similarity	NPD3818	Discontinued
0.8024	Intermediate Similarity	NPD1511	Approved
0.8023	Intermediate Similarity	NPD6166	Phase 2
0.8023	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2800	Approved
0.7976	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD3926	Phase 2
0.7943	Intermediate Similarity	NPD919	Approved
0.7919	Intermediate Similarity	NPD1465	Phase 2
0.7874	Intermediate Similarity	NPD3817	Phase 2
0.787	Intermediate Similarity	NPD2533	Approved
0.787	Intermediate Similarity	NPD2532	Approved
0.787	Intermediate Similarity	NPD2534	Approved
0.7857	Intermediate Similarity	NPD6559	Discontinued
0.7853	Intermediate Similarity	NPD6959	Discontinued
0.7849	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD6599	Discontinued
0.7814	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD7075	Discontinued
0.7784	Intermediate Similarity	NPD3749	Approved
0.7742	Intermediate Similarity	NPD8434	Phase 2
0.7727	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD7819	Suspended
0.7688	Intermediate Similarity	NPD3226	Approved
0.765	Intermediate Similarity	NPD7074	Phase 3
0.7644	Intermediate Similarity	NPD4380	Phase 2
0.7609	Intermediate Similarity	NPD6797	Phase 2
0.7596	Intermediate Similarity	NPD7054	Approved
0.7574	Intermediate Similarity	NPD1243	Approved
0.7571	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7251	Discontinued
0.7558	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD6801	Discontinued
0.7554	Intermediate Similarity	NPD7472	Approved
0.7545	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD7808	Phase 3
0.7514	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7411	Suspended
0.75	Intermediate Similarity	NPD6799	Approved
0.7487	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD5402	Approved
0.7471	Intermediate Similarity	NPD920	Approved
0.7456	Intermediate Similarity	NPD1471	Phase 3
0.7456	Intermediate Similarity	NPD2344	Approved
0.7444	Intermediate Similarity	NPD6234	Discontinued
0.7432	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD3750	Approved
0.7427	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD1607	Approved
0.7412	Intermediate Similarity	NPD1549	Phase 2
0.7412	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD943	Approved
0.7407	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD7390	Discontinued
0.7398	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD6100	Approved
0.7396	Intermediate Similarity	NPD6099	Approved
0.7391	Intermediate Similarity	NPD7907	Approved
0.7389	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD4111	Phase 1
0.7379	Intermediate Similarity	NPD4665	Approved
0.7356	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD2346	Discontinued
0.7351	Intermediate Similarity	NPD3751	Discontinued
0.7348	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD1510	Phase 2
0.7322	Intermediate Similarity	NPD5711	Approved
0.7322	Intermediate Similarity	NPD5710	Approved
0.7305	Intermediate Similarity	NPD1240	Approved
0.7294	Intermediate Similarity	NPD2796	Approved
0.7294	Intermediate Similarity	NPD2935	Discontinued
0.7283	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD2309	Approved
0.7277	Intermediate Similarity	NPD8150	Discontinued
0.7263	Intermediate Similarity	NPD37	Approved
0.7243	Intermediate Similarity	NPD2403	Approved
0.7241	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD4967	Phase 2
0.7238	Intermediate Similarity	NPD4965	Approved
0.7238	Intermediate Similarity	NPD4966	Approved
0.7238	Intermediate Similarity	NPD7768	Phase 2
0.7225	Intermediate Similarity	NPD4628	Phase 3
0.7222	Intermediate Similarity	NPD6779	Approved
0.7222	Intermediate Similarity	NPD6776	Approved
0.7222	Intermediate Similarity	NPD6781	Approved
0.7222	Intermediate Similarity	NPD6778	Approved
0.7222	Intermediate Similarity	NPD6782	Approved
0.7222	Intermediate Similarity	NPD6780	Approved
0.7222	Intermediate Similarity	NPD6777	Approved
0.7219	Intermediate Similarity	NPD6651	Approved
0.7175	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD7199	Phase 2
0.7168	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD7228	Approved
0.716	Intermediate Similarity	NPD447	Suspended
0.716	Intermediate Similarity	NPD230	Phase 1
0.7159	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD3787	Discontinued
0.7135	Intermediate Similarity	NPD3748	Approved
0.7114	Intermediate Similarity	NPD7435	Discontinued
0.7108	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD5403	Approved
0.7066	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD2491	Approved
0.7065	Intermediate Similarity	NPD3057	Approved
0.7035	Intermediate Similarity	NPD2799	Discontinued
0.7031	Intermediate Similarity	NPD8312	Approved
0.7031	Intermediate Similarity	NPD8313	Approved
0.703	Intermediate Similarity	NPD7698	Approved
0.703	Intermediate Similarity	NPD7696	Phase 3
0.703	Intermediate Similarity	NPD7697	Approved
0.7024	Intermediate Similarity	NPD8151	Discontinued
0.7024	Intermediate Similarity	NPD4625	Phase 3
0.6995	Remote Similarity	NPD7870	Phase 2
0.6995	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD7871	Phase 2
0.6994	Remote Similarity	NPD1551	Phase 2
0.6984	Remote Similarity	NPD2163	Approved
0.6984	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.698	Remote Similarity	NPD2972	Approved
0.698	Remote Similarity	NPD3448	Approved
0.698	Remote Similarity	NPD3533	Approved
0.6979	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6976	Remote Similarity	NPD7701	Phase 2
0.697	Remote Similarity	NPD6534	Approved
0.697	Remote Similarity	NPD6535	Approved
0.6966	Remote Similarity	NPD5401	Approved
0.6952	Remote Similarity	NPD7229	Phase 3
0.694	Remote Similarity	NPD5761	Phase 2
0.694	Remote Similarity	NPD5760	Phase 2
0.6939	Remote Similarity	NPD4287	Approved
0.6931	Remote Similarity	NPD2493	Approved
0.6931	Remote Similarity	NPD2494	Approved
0.6928	Remote Similarity	NPD6696	Suspended
0.6927	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.691	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD7874	Approved
0.6901	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD1613	Approved
0.6897	Remote Similarity	NPD5404	Approved
0.6897	Remote Similarity	NPD5406	Approved
0.6897	Remote Similarity	NPD5405	Approved
0.6897	Remote Similarity	NPD5408	Approved
0.6893	Remote Similarity	NPD6190	Approved
0.6882	Remote Similarity	NPD2313	Discontinued
0.6878	Remote Similarity	NPD7048	Phase 3
0.6875	Remote Similarity	NPD5953	Discontinued
0.6875	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7801	Approved
0.6875	Remote Similarity	NPD7783	Phase 2
0.6872	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD7699	Phase 2
0.6866	Remote Similarity	NPD7700	Phase 2
0.6859	Remote Similarity	NPD7286	Phase 2
0.6854	Remote Similarity	NPD3300	Phase 2
0.6851	Remote Similarity	NPD1653	Approved
0.6847	Remote Similarity	NPD3450	Approved
0.6847	Remote Similarity	NPD3452	Approved
0.6836	Remote Similarity	NPD7003	Approved
0.6829	Remote Similarity	NPD4582	Approved
0.6829	Remote Similarity	NPD4583	Approved
0.6824	Remote Similarity	NPD3027	Phase 3
0.6814	Remote Similarity	NPD6823	Phase 2
0.6813	Remote Similarity	NPD7458	Discontinued
0.6813	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6811	Remote Similarity	NPD2296	Approved
0.6805	Remote Similarity	NPD9494	Approved
0.6798	Remote Similarity	NPD4107	Approved
0.6794	Remote Similarity	NPD5676	Approved
0.6786	Remote Similarity	NPD1470	Approved
0.6784	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.678	Remote Similarity	NPD4004	Approved
0.678	Remote Similarity	NPD4002	Approved
0.6769	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD4749	Approved
0.6761	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD7240	Approved
0.6753	Remote Similarity	NPD6764	Approved
0.6753	Remote Similarity	NPD6765	Approved
0.6742	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6734	Remote Similarity	NPD2490	Approved

Structure

NPC221820 OpenBabel07101719522D 25 28 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 -0.3090 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 -0.5878 -0.8090 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 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 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 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 3 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 22 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 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44577119
ChEMBL	CHEMBL513673
ZINC

Physicochemical Properties

Molecular Weight:	338.12
ALogP:	0.6703
MLogP:	3.11
XLogP:	0.668
# Rotatable Bonds:	6
Polar Surface Area:	87.74
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs