NPASS Natural Product

Natural Product: NPC320359

Natural Product ID:	NPC320359
Common Name:	Cratoxyarborenone A
IUPAC Name:	8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
Synonyms:
Molecular Formula:	C28H32O6
Standard InCHIKey:	ZAXOSWZCOUYSSE-LICLKQGHSA-N
Standard InCHI:	InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-18-20(29)13-22(31)28-24(18)27(33)25-23(34-28)14-21(30)19(26(25)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
Canonical SMILES:	C/C(=CCc1c(O)cc(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)O)/CCC=C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Leaves	PMID[11908969]
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Twigs	PMID[11908969]
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Stems	PMID[11908969]

Biological Activity

Activity Type	# Activity
EC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	EC50	=	4.3	ug/ml	11908969

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 NPC320359 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	351
0.1-0.2	1266
0.2-0.3	2557
0.3-0.4	6373
0.4-0.5	6662
0.5-0.6	2445
0.6-0.7	3527
0.7-0.8	4200
0.8-0.85	1953
0.85-0.9	1010
0.9-0.95	490
0.95-1	55

Similarity Score	Similarity Level	Natural Product ID
0.9934	High Similarity	NPC278052
0.9934	High Similarity	NPC100123
0.9934	High Similarity	NPC40491
0.9868	High Similarity	NPC14353
0.9868	High Similarity	NPC228785
0.9868	High Similarity	NPC236796
0.9868	High Similarity	NPC56085
0.9805	High Similarity	NPC236132
0.9805	High Similarity	NPC7483
0.9804	High Similarity	NPC61010
0.9801	High Similarity	NPC274730
0.9801	High Similarity	NPC142339
0.974	High Similarity	NPC25152
0.9739	High Similarity	NPC475886
0.9739	High Similarity	NPC119224
0.9739	High Similarity	NPC474287
0.9737	High Similarity	NPC241904
0.9737	High Similarity	NPC165977
0.9737	High Similarity	NPC300727
0.9737	High Similarity	NPC217677
0.9679	High Similarity	NPC39091
0.9677	High Similarity	NPC23298
0.9677	High Similarity	NPC248638
0.9677	High Similarity	NPC152659
0.9677	High Similarity	NPC189473
0.9677	High Similarity	NPC220313
0.9677	High Similarity	NPC236521
0.9675	High Similarity	NPC475883
0.9675	High Similarity	NPC474187
0.9675	High Similarity	NPC474186
0.9675	High Similarity	NPC474351
0.9673	High Similarity	NPC476242
0.9671	High Similarity	NPC68093
0.9671	High Similarity	NPC138243
0.9671	High Similarity	NPC191146
0.9669	High Similarity	NPC89474
0.9615	High Similarity	NPC326520
0.9615	High Similarity	NPC472450
0.9615	High Similarity	NPC239752
0.9615	High Similarity	NPC275780
0.961	High Similarity	NPC235018
0.961	High Similarity	NPC45146
0.961	High Similarity	NPC200746
0.9608	High Similarity	NPC262286
0.9608	High Similarity	NPC36852
0.9608	High Similarity	NPC136674
0.9608	High Similarity	NPC78225
0.9554	High Similarity	NPC472449
0.9554	High Similarity	NPC37870
0.9554	High Similarity	NPC170245
0.9551	High Similarity	NPC146134
0.9551	High Similarity	NPC270837
0.9548	High Similarity	NPC32694
0.9545	High Similarity	NPC235448
0.9536	High Similarity	NPC202157
0.9494	High Similarity	NPC477154
0.9494	High Similarity	NPC6588
0.9494	High Similarity	NPC117854
0.9487	High Similarity	NPC229632
0.9487	High Similarity	NPC470694
0.9487	High Similarity	NPC201800
0.9487	High Similarity	NPC329760
0.9487	High Similarity	NPC294965
0.9484	High Similarity	NPC36217
0.9484	High Similarity	NPC204290
0.9484	High Similarity	NPC471973
0.9484	High Similarity	NPC139036
0.9484	High Similarity	NPC80375
0.9481	High Similarity	NPC223787
0.9481	High Similarity	NPC469584
0.9477	High Similarity	NPC113906
0.9474	High Similarity	NPC249570
0.947	High Similarity	NPC151473
0.9427	High Similarity	NPC41301
0.9427	High Similarity	NPC207690
0.9427	High Similarity	NPC197168
0.9427	High Similarity	NPC475985
0.9427	High Similarity	NPC474350
0.9423	High Similarity	NPC29876
0.9423	High Similarity	NPC167678
0.9423	High Similarity	NPC266314
0.9423	High Similarity	NPC278427
0.9423	High Similarity	NPC66288
0.9419	High Similarity	NPC474290
0.9419	High Similarity	NPC210459
0.9419	High Similarity	NPC95936
0.9419	High Similarity	NPC185258
0.9419	High Similarity	NPC172770
0.9419	High Similarity	NPC250214
0.9419	High Similarity	NPC329091
0.9416	High Similarity	NPC209614
0.9416	High Similarity	NPC472626
0.9416	High Similarity	NPC472907
0.9416	High Similarity	NPC475799
0.9416	High Similarity	NPC13779
0.9416	High Similarity	NPC470328
0.9412	High Similarity	NPC227337
0.9412	High Similarity	NPC273462
0.9412	High Similarity	NPC476631
0.9412	High Similarity	NPC49402
0.9412	High Similarity	NPC70433
0.9412	High Similarity	NPC33051
0.9371	High Similarity	NPC126204
0.9367	High Similarity	NPC293319
0.9367	High Similarity	NPC473286
0.9367	High Similarity	NPC475888
0.9367	High Similarity	NPC25361
0.9363	High Similarity	NPC211107
0.9363	High Similarity	NPC52204
0.9363	High Similarity	NPC472448
0.9363	High Similarity	NPC83922
0.9359	High Similarity	NPC476980
0.9359	High Similarity	NPC321399
0.9359	High Similarity	NPC246478
0.9359	High Similarity	NPC299436
0.9355	High Similarity	NPC475267
0.9355	High Similarity	NPC79053
0.9355	High Similarity	NPC472910
0.9355	High Similarity	NPC48208
0.9355	High Similarity	NPC96167
0.9355	High Similarity	NPC474836
0.9355	High Similarity	NPC472914
0.9355	High Similarity	NPC245758
0.9355	High Similarity	NPC162869
0.9355	High Similarity	NPC472911
0.9355	High Similarity	NPC156057
0.9355	High Similarity	NPC161960
0.9355	High Similarity	NPC304008
0.9355	High Similarity	NPC472913
0.9355	High Similarity	NPC187745
0.9355	High Similarity	NPC273843
0.9355	High Similarity	NPC222814
0.9355	High Similarity	NPC472963
0.9355	High Similarity	NPC474208
0.9351	High Similarity	NPC477503
0.9351	High Similarity	NPC117992
0.9351	High Similarity	NPC168247
0.9351	High Similarity	NPC45849
0.9351	High Similarity	NPC200761
0.9351	High Similarity	NPC470327
0.9351	High Similarity	NPC152951
0.9351	High Similarity	NPC57674
0.9351	High Similarity	NPC230149
0.9346	High Similarity	NPC101996
0.9346	High Similarity	NPC199100
0.9346	High Similarity	NPC471982
0.9346	High Similarity	NPC180234
0.9346	High Similarity	NPC120537
0.9342	High Similarity	NPC227122
0.9342	High Similarity	NPC61620
0.9304	High Similarity	NPC186686
0.9304	High Similarity	NPC303460
0.9304	High Similarity	NPC474240
0.9304	High Similarity	NPC306321
0.9299	High Similarity	NPC258331
0.9299	High Similarity	NPC472275
0.9299	High Similarity	NPC259456
0.9295	High Similarity	NPC85121
0.929	High Similarity	NPC472916
0.929	High Similarity	NPC235165
0.929	High Similarity	NPC115853
0.929	High Similarity	NPC291878
0.929	High Similarity	NPC255106
0.929	High Similarity	NPC278778
0.929	High Similarity	NPC35038
0.929	High Similarity	NPC195796
0.9286	High Similarity	NPC255350
0.9286	High Similarity	NPC167091
0.9286	High Similarity	NPC176775
0.9286	High Similarity	NPC250822
0.9286	High Similarity	NPC472905
0.9286	High Similarity	NPC75279
0.9286	High Similarity	NPC298692
0.9286	High Similarity	NPC160951
0.9286	High Similarity	NPC271779
0.9286	High Similarity	NPC206238
0.9286	High Similarity	NPC47781
0.9286	High Similarity	NPC274327
0.9286	High Similarity	NPC69394
0.9286	High Similarity	NPC145379
0.9286	High Similarity	NPC22519
0.9286	High Similarity	NPC231018
0.9286	High Similarity	NPC276409
0.9286	High Similarity	NPC292214
0.9286	High Similarity	NPC88645
0.9286	High Similarity	NPC183878
0.9281	High Similarity	NPC171010
0.9281	High Similarity	NPC117579
0.9281	High Similarity	NPC251110
0.925	High Similarity	NPC218226
0.9245	High Similarity	NPC39306
0.9241	High Similarity	NPC81679
0.9241	High Similarity	NPC472964
0.9241	High Similarity	NPC474150
0.9241	High Similarity	NPC474162
0.9236	High Similarity	NPC84571
0.9236	High Similarity	NPC472631
0.9236	High Similarity	NPC472630
0.9231	High Similarity	NPC472598
0.9231	High Similarity	NPC219867

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC320359 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	350
0.1-0.2	938
0.2-0.3	1622
0.3-0.4	2710
0.4-0.5	1871
0.5-0.6	1004
0.6-0.7	472
0.7-0.8	149
0.8-0.85	27
0.85-0.9	15
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9286	High Similarity	NPD2801	Approved
0.9161	High Similarity	NPD2393	Clinical (unspecified phase)
0.9097	High Similarity	NPD1934	Approved
0.8824	High Similarity	NPD1511	Approved
0.8758	High Similarity	NPD5494	Approved
0.872	High Similarity	NPD7473	Discontinued
0.871	High Similarity	NPD1512	Approved
0.8688	High Similarity	NPD3882	Suspended
0.8659	High Similarity	NPD6166	Phase 2
0.8659	High Similarity	NPD6168	Clinical (unspecified phase)
0.8659	High Similarity	NPD6167	Clinical (unspecified phase)
0.865	High Similarity	NPD6232	Discontinued
0.8563	High Similarity	NPD7074	Phase 3
0.8562	High Similarity	NPD1465	Phase 2
0.8562	High Similarity	NPD7819	Suspended
0.8526	High Similarity	NPD4378	Clinical (unspecified phase)
0.8503	High Similarity	NPD5844	Phase 1
0.8503	High Similarity	NPD7054	Approved
0.8457	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD7472	Approved
0.8443	Intermediate Similarity	NPD3818	Discontinued
0.8412	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8405	Intermediate Similarity	NPD7075	Discontinued
0.8395	Intermediate Similarity	NPD3817	Phase 2
0.8375	Intermediate Similarity	NPD4380	Phase 2
0.8364	Intermediate Similarity	NPD6959	Discontinued
0.8333	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8246	Intermediate Similarity	NPD7251	Discontinued
0.8198	Intermediate Similarity	NPD7808	Phase 3
0.8194	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD6797	Phase 2
0.8176	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD1549	Phase 2
0.8089	Intermediate Similarity	NPD2800	Approved
0.8072	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD2532	Approved
0.8063	Intermediate Similarity	NPD2534	Approved
0.8063	Intermediate Similarity	NPD2533	Approved
0.8039	Intermediate Similarity	NPD943	Approved
0.8036	Intermediate Similarity	NPD1247	Approved
0.8025	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7411	Suspended
0.7977	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7964	Intermediate Similarity	NPD3749	Approved
0.7949	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD1510	Phase 2
0.7947	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD6801	Discontinued
0.7925	Intermediate Similarity	NPD3750	Approved
0.7923	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD1240	Approved
0.7898	Intermediate Similarity	NPD6100	Approved
0.7898	Intermediate Similarity	NPD2935	Discontinued
0.7898	Intermediate Similarity	NPD2796	Approved
0.7898	Intermediate Similarity	NPD6099	Approved
0.7895	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD6799	Approved
0.7866	Intermediate Similarity	NPD3226	Approved
0.7848	Intermediate Similarity	NPD2346	Discontinued
0.7844	Intermediate Similarity	NPD5402	Approved
0.7836	Intermediate Similarity	NPD3926	Phase 2
0.7834	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7833	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD6559	Discontinued
0.7821	Intermediate Similarity	NPD1607	Approved
0.7818	Intermediate Similarity	NPD6599	Discontinued
0.7811	Intermediate Similarity	NPD6234	Discontinued
0.7798	Intermediate Similarity	NPD7768	Phase 2
0.7791	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7390	Discontinued
0.7706	Intermediate Similarity	NPD919	Approved
0.7701	Intermediate Similarity	NPD7228	Approved
0.7692	Intermediate Similarity	NPD1613	Approved
0.7692	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD447	Suspended
0.7643	Intermediate Similarity	NPD230	Phase 1
0.7619	Intermediate Similarity	NPD37	Approved
0.7616	Intermediate Similarity	NPD7199	Phase 2
0.761	Intermediate Similarity	NPD3748	Approved
0.761	Intermediate Similarity	NPD2799	Discontinued
0.76	Intermediate Similarity	NPD3751	Discontinued
0.7595	Intermediate Similarity	NPD6651	Approved
0.7593	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD4965	Approved
0.7588	Intermediate Similarity	NPD4966	Approved
0.7588	Intermediate Similarity	NPD4967	Phase 2
0.7572	Intermediate Similarity	NPD5711	Approved
0.7572	Intermediate Similarity	NPD3787	Discontinued
0.7572	Intermediate Similarity	NPD5710	Approved
0.7542	Intermediate Similarity	NPD8313	Approved
0.7542	Intermediate Similarity	NPD8312	Approved
0.7531	Intermediate Similarity	NPD1243	Approved
0.7531	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2344	Approved
0.7515	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD3027	Phase 3
0.7458	Intermediate Similarity	NPD7286	Phase 2
0.7452	Intermediate Similarity	NPD2313	Discontinued
0.7452	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD6780	Approved
0.7447	Intermediate Similarity	NPD6778	Approved
0.7447	Intermediate Similarity	NPD6776	Approved
0.7447	Intermediate Similarity	NPD6782	Approved
0.7447	Intermediate Similarity	NPD6781	Approved
0.7447	Intermediate Similarity	NPD6777	Approved
0.7447	Intermediate Similarity	NPD6779	Approved
0.7425	Intermediate Similarity	NPD920	Approved
0.7425	Intermediate Similarity	NPD5403	Approved
0.7421	Intermediate Similarity	NPD7435	Discontinued
0.7418	Intermediate Similarity	NPD8150	Discontinued
0.7409	Intermediate Similarity	NPD8151	Discontinued
0.7389	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD1653	Approved
0.7378	Intermediate Similarity	NPD4628	Phase 3
0.7374	Intermediate Similarity	NPD5953	Discontinued
0.7371	Intermediate Similarity	NPD7229	Phase 3
0.7349	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD1551	Phase 2
0.7342	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2309	Approved
0.7333	Intermediate Similarity	NPD7783	Phase 2
0.7333	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7698	Approved
0.733	Intermediate Similarity	NPD7697	Approved
0.733	Intermediate Similarity	NPD7696	Phase 3
0.7322	Intermediate Similarity	NPD8434	Phase 2
0.7312	Intermediate Similarity	NPD1933	Approved
0.7305	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD5401	Approved
0.7292	Intermediate Similarity	NPD7871	Phase 2
0.7292	Intermediate Similarity	NPD7870	Phase 2
0.7277	Intermediate Similarity	NPD6823	Phase 2
0.7268	Intermediate Similarity	NPD7701	Phase 2
0.7261	Intermediate Similarity	NPD9494	Approved
0.7244	Intermediate Similarity	NPD1470	Approved
0.7238	Intermediate Similarity	NPD7685	Pre-registration
0.7238	Intermediate Similarity	NPD7240	Approved
0.7229	Intermediate Similarity	NPD6190	Approved
0.7226	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD4908	Phase 1
0.7208	Intermediate Similarity	NPD1201	Approved
0.7194	Intermediate Similarity	NPD7874	Approved
0.7194	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD6534	Approved
0.7181	Intermediate Similarity	NPD4360	Phase 2
0.7181	Intermediate Similarity	NPD4363	Phase 3
0.7181	Intermediate Similarity	NPD6535	Approved
0.7169	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD9269	Phase 2
0.7158	Intermediate Similarity	NPD7699	Phase 2
0.7158	Intermediate Similarity	NPD7700	Phase 2
0.7157	Intermediate Similarity	NPD7801	Approved
0.7151	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4060	Phase 1
0.7135	Intermediate Similarity	NPD5242	Approved
0.7135	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD5408	Approved
0.7134	Intermediate Similarity	NPD1203	Approved
0.7134	Intermediate Similarity	NPD5406	Approved
0.7134	Intermediate Similarity	NPD5404	Approved
0.7134	Intermediate Similarity	NPD5405	Approved
0.7126	Intermediate Similarity	NPD5353	Approved
0.7125	Intermediate Similarity	NPD3268	Approved
0.712	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD4749	Approved
0.711	Intermediate Similarity	NPD6844	Discontinued
0.7108	Intermediate Similarity	NPD6674	Discontinued
0.7105	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1610	Phase 2
0.7095	Intermediate Similarity	NPD2403	Approved
0.7091	Intermediate Similarity	NPD1471	Phase 3
0.7089	Intermediate Similarity	NPD2798	Approved
0.7059	Intermediate Similarity	NPD4287	Approved
0.7051	Intermediate Similarity	NPD1608	Approved
0.7044	Intermediate Similarity	NPD2861	Phase 2
0.7041	Intermediate Similarity	NPD7584	Approved
0.7035	Intermediate Similarity	NPD7458	Discontinued
0.7029	Intermediate Similarity	NPD4288	Approved
0.7025	Intermediate Similarity	NPD2797	Approved
0.7019	Intermediate Similarity	NPD3764	Approved
0.7019	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD7907	Approved
0.7006	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6832	Phase 2
0.6987	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD3300	Phase 2
0.6971	Remote Similarity	NPD8455	Phase 2
0.6963	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD4361	Phase 2
0.6962	Remote Similarity	NPD6696	Suspended

Structure

CID320359 OpenBabel06191716152D 34 36 0 0 0 0 0 0 0 0999 V2000 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 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 5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 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 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 1.7321 -2.0000 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 2.5981 -1.5000 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 -0.8660 -0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 1.7321 1.0000 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 0.0000 -3.0000 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 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 15 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 13 22 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 23 25 2 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10367180
ChEMBL	CHEMBL465205
ZINC

Physicochemical Properties

Molecular Weight:	464.22
ALogP:	2.7279
MLogP:	3.88
XLogP:	4.413
# Rotatable Bonds:	16
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	34

Download Data

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