NPASS Natural Product

Natural Product: NPC268533

Natural Product ID:	NPC268533
Common Name:	Dihydrobaicalin
IUPAC Name:	(2S,3S,4S,5R,6S)-6-[[(2S)-5,6-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms:	Dihydrobaicalin
Molecular Formula:	C21H20O11
Standard InCHIKey:	UVNUGBQJLDGZKE-XDZPIWCFSA-N
Standard InCHI:	InChI=1S/C21H20O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-5,7,10,16-19,21,23-27H,6H2,(H,28,29)/t10-,16-,17-,18+,19-,21+/m0/s1
Canonical SMILES:	OC(=O)[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2O)O)c2ccccc2)[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
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota				PMID[12713409]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1785	Individual Protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	IC50	=	179000	nM	12713409

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 NPC268533 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	342
0.1-0.2	1317
0.2-0.3	2832
0.3-0.4	5893
0.4-0.5	6411
0.5-0.6	3389
0.6-0.7	3442
0.7-0.8	4388
0.8-0.85	1486
0.85-0.9	957
0.9-0.95	337
0.95-1	95

Similarity Score	Similarity Level	Natural Product ID
0.9878	High Similarity	NPC472384
0.9878	High Similarity	NPC472382
0.9878	High Similarity	NPC472380
0.9817	High Similarity	NPC101191
0.9817	High Similarity	NPC49344
0.9817	High Similarity	NPC210094
0.9817	High Similarity	NPC43211
0.9817	High Similarity	NPC237435
0.9817	High Similarity	NPC115760
0.9817	High Similarity	NPC135277
0.9758	High Similarity	NPC472385
0.9758	High Similarity	NPC198324
0.9697	High Similarity	NPC264735
0.9697	High Similarity	NPC477848
0.9695	High Similarity	NPC472386
0.9693	High Similarity	NPC471457
0.9693	High Similarity	NPC112755
0.9693	High Similarity	NPC170675
0.9643	High Similarity	NPC470447
0.9643	High Similarity	NPC470445
0.9643	High Similarity	NPC470446
0.9643	High Similarity	NPC470449
0.9639	High Similarity	NPC211532
0.9639	High Similarity	NPC233994
0.9639	High Similarity	NPC8573
0.9636	High Similarity	NPC21666
0.9636	High Similarity	NPC4390
0.9636	High Similarity	NPC42773
0.9636	High Similarity	NPC169977
0.9636	High Similarity	NPC45522
0.9636	High Similarity	NPC24043
0.9636	High Similarity	NPC101026
0.9634	High Similarity	NPC245014
0.9634	High Similarity	NPC471416
0.9634	High Similarity	NPC22195
0.9634	High Similarity	NPC183357
0.9634	High Similarity	NPC20505
0.9634	High Similarity	NPC282987
0.9634	High Similarity	NPC84265
0.9634	High Similarity	NPC21190
0.9634	High Similarity	NPC34287
0.9634	High Similarity	NPC155763
0.9634	High Similarity	NPC235260
0.9632	High Similarity	NPC160156
0.9632	High Similarity	NPC92565
0.9586	High Similarity	NPC470455
0.9586	High Similarity	NPC470451
0.9583	High Similarity	NPC222674
0.9581	High Similarity	NPC168584
0.9581	High Similarity	NPC476620
0.9581	High Similarity	NPC476621
0.9581	High Similarity	NPC476623
0.9581	High Similarity	NPC476622
0.9581	High Similarity	NPC476618
0.9581	High Similarity	NPC476619
0.9578	High Similarity	NPC253685
0.9576	High Similarity	NPC476405
0.9576	High Similarity	NPC211594
0.9576	High Similarity	NPC190003
0.9576	High Similarity	NPC117260
0.9576	High Similarity	NPC254540
0.9576	High Similarity	NPC175107
0.9576	High Similarity	NPC153755
0.9576	High Similarity	NPC172807
0.9573	High Similarity	NPC138927
0.9573	High Similarity	NPC270578
0.9573	High Similarity	NPC472381
0.9573	High Similarity	NPC210042
0.9573	High Similarity	NPC95855
0.9573	High Similarity	NPC52382
0.9573	High Similarity	NPC472383
0.9527	High Similarity	NPC36138
0.9527	High Similarity	NPC107987
0.9524	High Similarity	NPC110941
0.9524	High Similarity	NPC241423
0.9524	High Similarity	NPC473682
0.9524	High Similarity	NPC126784
0.9524	High Similarity	NPC473571
0.9524	High Similarity	NPC470444
0.9524	High Similarity	NPC470443
0.9521	High Similarity	NPC470949
0.9521	High Similarity	NPC169733
0.9521	High Similarity	NPC65563
0.9518	High Similarity	NPC51774
0.9518	High Similarity	NPC239549
0.9518	High Similarity	NPC236191
0.9515	High Similarity	NPC244776
0.9515	High Similarity	NPC116864
0.9515	High Similarity	NPC474434
0.9515	High Similarity	NPC44558
0.9512	High Similarity	NPC93099
0.9512	High Similarity	NPC146792
0.9512	High Similarity	NPC45618
0.9512	High Similarity	NPC45400
0.9512	High Similarity	NPC58716
0.9471	High Similarity	NPC148710
0.9471	High Similarity	NPC470416
0.9467	High Similarity	NPC473071
0.9467	High Similarity	NPC473073
0.9464	High Similarity	NPC173837
0.9464	High Similarity	NPC472387
0.9458	High Similarity	NPC3583
0.9458	High Similarity	NPC26230
0.9458	High Similarity	NPC307518
0.9458	High Similarity	NPC267254
0.9458	High Similarity	NPC259152
0.9458	High Similarity	NPC60735
0.9458	High Similarity	NPC48773
0.9458	High Similarity	NPC301683
0.9458	High Similarity	NPC205076
0.9455	High Similarity	NPC186807
0.9455	High Similarity	NPC105025
0.9455	High Similarity	NPC223747
0.9455	High Similarity	NPC58053
0.9455	High Similarity	NPC183036
0.9455	High Similarity	NPC469931
0.9455	High Similarity	NPC45638
0.9455	High Similarity	NPC120099
0.9455	High Similarity	NPC225434
0.9455	High Similarity	NPC201292
0.9455	High Similarity	NPC226294
0.9455	High Similarity	NPC229687
0.9455	High Similarity	NPC203050
0.9455	High Similarity	NPC219904
0.9455	High Similarity	NPC93337
0.9455	High Similarity	NPC475942
0.9451	High Similarity	NPC274618
0.9451	High Similarity	NPC197285
0.9451	High Similarity	NPC236934
0.9451	High Similarity	NPC253662
0.9451	High Similarity	NPC308404
0.9451	High Similarity	NPC88789
0.9451	High Similarity	NPC179950
0.9451	High Similarity	NPC5778
0.9451	High Similarity	NPC118284
0.9451	High Similarity	NPC145038
0.9451	High Similarity	NPC281131
0.9451	High Similarity	NPC21100
0.9451	High Similarity	NPC56077
0.9451	High Similarity	NPC276222
0.9448	High Similarity	NPC29830
0.9412	High Similarity	NPC473072
0.9405	High Similarity	NPC61904
0.9405	High Similarity	NPC472991
0.9405	High Similarity	NPC472992
0.9405	High Similarity	NPC144097
0.9405	High Similarity	NPC471669
0.9405	High Similarity	NPC89127
0.9401	High Similarity	NPC204693
0.9398	High Similarity	NPC67326
0.9398	High Similarity	NPC285197
0.9398	High Similarity	NPC259896
0.9398	High Similarity	NPC95866
0.9398	High Similarity	NPC105511
0.9398	High Similarity	NPC224462
0.9398	High Similarity	NPC149011
0.9398	High Similarity	NPC156869
0.9398	High Similarity	NPC72249
0.9398	High Similarity	NPC29958
0.9398	High Similarity	NPC255157
0.9398	High Similarity	NPC254855
0.9398	High Similarity	NPC204937
0.9398	High Similarity	NPC136042
0.9398	High Similarity	NPC206123
0.9394	High Similarity	NPC127546
0.9394	High Similarity	NPC265530
0.9394	High Similarity	NPC52550
0.9394	High Similarity	NPC84362
0.9394	High Similarity	NPC226304
0.9394	High Similarity	NPC317489
0.9394	High Similarity	NPC116745
0.9394	High Similarity	NPC173637
0.9394	High Similarity	NPC325555
0.9394	High Similarity	NPC223424
0.9394	High Similarity	NPC42892
0.939	High Similarity	NPC55786
0.939	High Similarity	NPC19388
0.939	High Similarity	NPC240431
0.939	High Similarity	NPC277205
0.939	High Similarity	NPC165720
0.9349	High Similarity	NPC113836
0.9349	High Similarity	NPC35167
0.9349	High Similarity	NPC37668
0.9349	High Similarity	NPC217520
0.9349	High Similarity	NPC139571
0.9349	High Similarity	NPC253521
0.9345	High Similarity	NPC472607
0.9345	High Similarity	NPC108202
0.9345	High Similarity	NPC473327
0.9345	High Similarity	NPC34267
0.9345	High Similarity	NPC223426
0.9345	High Similarity	NPC16194
0.9345	High Similarity	NPC102028
0.9345	High Similarity	NPC142996
0.9345	High Similarity	NPC81042
0.9345	High Similarity	NPC220173
0.9345	High Similarity	NPC294815
0.9345	High Similarity	NPC476472
0.9345	High Similarity	NPC19108
0.9345	High Similarity	NPC214621

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC268533 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	353
0.1-0.2	906
0.2-0.3	1916
0.3-0.4	2563
0.4-0.5	1879
0.5-0.6	971
0.6-0.7	404
0.7-0.8	120
0.8-0.85	27
0.85-0.9	11
0.9-0.95	10
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9817	High Similarity	NPD4338	Clinical (unspecified phase)
0.9341	High Similarity	NPD6797	Phase 2
0.9286	High Similarity	NPD7251	Discontinued
0.9281	High Similarity	NPD7074	Phase 3
0.9231	High Similarity	NPD7808	Phase 3
0.9222	High Similarity	NPD7054	Approved
0.9167	High Similarity	NPD7472	Approved
0.9162	High Similarity	NPD3818	Discontinued
0.9042	High Similarity	NPD6168	Clinical (unspecified phase)
0.9042	High Similarity	NPD6166	Phase 2
0.9042	High Similarity	NPD6167	Clinical (unspecified phase)
0.8909	High Similarity	NPD4381	Clinical (unspecified phase)
0.8882	High Similarity	NPD7804	Clinical (unspecified phase)
0.8788	High Similarity	NPD3817	Phase 2
0.878	High Similarity	NPD1934	Approved
0.8735	High Similarity	NPD4868	Clinical (unspecified phase)
0.8727	High Similarity	NPD2801	Approved
0.8675	High Similarity	NPD5402	Approved
0.8671	High Similarity	NPD7993	Clinical (unspecified phase)
0.8623	High Similarity	NPD3882	Suspended
0.8614	High Similarity	NPD2393	Clinical (unspecified phase)
0.8571	High Similarity	NPD7075	Discontinued
0.8415	Intermediate Similarity	NPD1512	Approved
0.8398	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8393	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8363	Intermediate Similarity	NPD5494	Approved
0.8333	Intermediate Similarity	NPD6801	Discontinued
0.8323	Intermediate Similarity	NPD4380	Phase 2
0.8313	Intermediate Similarity	NPD1653	Approved
0.8305	Intermediate Similarity	NPD6559	Discontinued
0.8293	Intermediate Similarity	NPD1511	Approved
0.8284	Intermediate Similarity	NPD1465	Phase 2
0.8253	Intermediate Similarity	NPD5403	Approved
0.8239	Intermediate Similarity	NPD5844	Phase 1
0.8182	Intermediate Similarity	NPD6799	Approved
0.8133	Intermediate Similarity	NPD5401	Approved
0.8079	Intermediate Similarity	NPD7228	Approved
0.8079	Intermediate Similarity	NPD3751	Discontinued
0.8057	Intermediate Similarity	NPD3787	Discontinued
0.8057	Intermediate Similarity	NPD6232	Discontinued
0.8037	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD7473	Discontinued
0.8022	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD8313	Approved
0.8011	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD8312	Approved
0.8	Intermediate Similarity	NPD6599	Discontinued
0.7989	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD1549	Phase 2
0.7965	Intermediate Similarity	NPD7819	Suspended
0.7958	Intermediate Similarity	NPD7435	Discontinued
0.7953	Intermediate Similarity	NPD7411	Suspended
0.7952	Intermediate Similarity	NPD6190	Approved
0.7929	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD7685	Pre-registration
0.7898	Intermediate Similarity	NPD7199	Phase 2
0.7886	Intermediate Similarity	NPD6234	Discontinued
0.7816	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD37	Approved
0.7801	Intermediate Similarity	NPD6781	Approved
0.7801	Intermediate Similarity	NPD6782	Approved
0.7801	Intermediate Similarity	NPD6778	Approved
0.7801	Intermediate Similarity	NPD6780	Approved
0.7801	Intermediate Similarity	NPD6777	Approved
0.7801	Intermediate Similarity	NPD6779	Approved
0.7801	Intermediate Similarity	NPD6776	Approved
0.7797	Intermediate Similarity	NPD6959	Discontinued
0.7797	Intermediate Similarity	NPD1247	Approved
0.7784	Intermediate Similarity	NPD919	Approved
0.7771	Intermediate Similarity	NPD4967	Phase 2
0.7771	Intermediate Similarity	NPD4966	Approved
0.7771	Intermediate Similarity	NPD4965	Approved
0.7716	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD7874	Approved
0.7711	Intermediate Similarity	NPD7266	Discontinued
0.7697	Intermediate Similarity	NPD1510	Phase 2
0.768	Intermediate Similarity	NPD7698	Approved
0.768	Intermediate Similarity	NPD7696	Phase 3
0.768	Intermediate Similarity	NPD7697	Approved
0.7677	Intermediate Similarity	NPD7783	Phase 2
0.7677	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD1613	Approved
0.7669	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD8151	Discontinued
0.7657	Intermediate Similarity	NPD8455	Phase 2
0.7651	Intermediate Similarity	NPD2796	Approved
0.7647	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD3749	Approved
0.7614	Intermediate Similarity	NPD7701	Phase 2
0.7611	Intermediate Similarity	NPD3926	Phase 2
0.7609	Intermediate Similarity	NPD7240	Approved
0.7602	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD3750	Approved
0.7561	Intermediate Similarity	NPD943	Approved
0.7551	Intermediate Similarity	NPD7871	Phase 2
0.7551	Intermediate Similarity	NPD7870	Phase 2
0.7545	Intermediate Similarity	NPD2935	Discontinued
0.7539	Intermediate Similarity	NPD6534	Approved
0.7539	Intermediate Similarity	NPD6535	Approved
0.7515	Intermediate Similarity	NPD1933	Approved
0.7515	Intermediate Similarity	NPD230	Phase 1
0.7513	Intermediate Similarity	NPD7699	Phase 2
0.7513	Intermediate Similarity	NPD7700	Phase 2
0.7472	Intermediate Similarity	NPD7768	Phase 2
0.7471	Intermediate Similarity	NPD4628	Phase 3
0.7462	Intermediate Similarity	NPD8320	Phase 1
0.7462	Intermediate Similarity	NPD8319	Approved
0.7461	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD1240	Approved
0.744	Intermediate Similarity	NPD1551	Phase 2
0.7423	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD7801	Approved
0.741	Intermediate Similarity	NPD447	Suspended
0.7407	Intermediate Similarity	NPD8434	Phase 2
0.7407	Intermediate Similarity	NPD8150	Discontinued
0.7399	Intermediate Similarity	NPD2533	Approved
0.7399	Intermediate Similarity	NPD2532	Approved
0.7399	Intermediate Similarity	NPD2534	Approved
0.7387	Intermediate Similarity	NPD7584	Approved
0.7378	Intermediate Similarity	NPD3027	Phase 3
0.7365	Intermediate Similarity	NPD1607	Approved
0.7362	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD6823	Phase 2
0.7343	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD6233	Phase 2
0.7278	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3748	Approved
0.7273	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5953	Discontinued
0.7236	Intermediate Similarity	NPD7680	Approved
0.7232	Intermediate Similarity	NPD3226	Approved
0.7229	Intermediate Similarity	NPD6798	Discontinued
0.7216	Intermediate Similarity	NPD920	Approved
0.72	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7585	Approved
0.7172	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD7286	Phase 2
0.7135	Intermediate Similarity	NPD7458	Discontinued
0.7129	Intermediate Similarity	NPD7583	Approved
0.7128	Intermediate Similarity	NPD6213	Phase 3
0.7128	Intermediate Similarity	NPD6212	Phase 3
0.7128	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD2313	Discontinued
0.711	Intermediate Similarity	NPD2800	Approved
0.7101	Intermediate Similarity	NPD6355	Discontinued
0.7097	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD2346	Discontinued
0.7086	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD2799	Discontinued
0.7076	Intermediate Similarity	NPD7033	Discontinued
0.7043	Intermediate Similarity	NPD5242	Approved
0.7039	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD5353	Approved
0.703	Intermediate Similarity	NPD1203	Approved
0.7017	Intermediate Similarity	NPD6844	Discontinued
0.7015	Intermediate Similarity	NPD5006	Approved
0.7015	Intermediate Similarity	NPD5005	Approved
0.7011	Intermediate Similarity	NPD1243	Approved
0.7011	Intermediate Similarity	NPD6674	Discontinued
0.7006	Intermediate Similarity	NPD6832	Phase 2
0.6995	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD1091	Approved
0.6989	Remote Similarity	NPD5711	Approved
0.6989	Remote Similarity	NPD5710	Approved
0.6971	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD9269	Phase 2
0.6946	Remote Similarity	NPD9494	Approved
0.6943	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD4060	Phase 1
0.6936	Remote Similarity	NPD6099	Approved
0.6936	Remote Similarity	NPD6100	Approved
0.6935	Remote Similarity	NPD8127	Discontinued
0.6927	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7549	Discontinued
0.6919	Remote Similarity	NPD4360	Phase 2
0.6919	Remote Similarity	NPD4363	Phase 3
0.6914	Remote Similarity	NPD1652	Phase 2
0.6905	Remote Similarity	NPD4908	Phase 1
0.6901	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5124	Phase 1
0.6901	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.69	Remote Similarity	NPD4420	Approved
0.6897	Remote Similarity	NPD2344	Approved
0.689	Remote Similarity	NPD7930	Approved
0.689	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD6386	Approved
0.6868	Remote Similarity	NPD6385	Approved
0.686	Remote Similarity	NPD6651	Approved
0.6854	Remote Similarity	NPD7907	Approved
0.6854	Remote Similarity	NPD7390	Discontinued

Structure

CID268533 OpenBabel06191716072D 32 35 0 0 1 0 0 0 0 0999 V2000 -6.0622 0.5000 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 -0.0000 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 -4.3301 0.5000 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 -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 -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 1 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 -1.7321 3.0000 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 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 0.0000 -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 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 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 2.5981 0.5000 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 -0.8660 -2.5000 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 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 8 1 6 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 1 0 0 0 17 19 1 0 0 0 0 17 26 1 6 0 0 0 18 21 1 0 0 0 0 18 27 1 6 0 0 0 19 20 1 1 0 0 0 19 32 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 31 1 1 0 0 0 21 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14135325
ChEMBL	CHEMBL467197
ZINC

Physicochemical Properties

Molecular Weight:	448.10
ALogP:	-3.4591
MLogP:	2.56
XLogP:	1.008
# Rotatable Bonds:	10
Polar Surface Area:	183.21
# H-Bond Aceptor:	7
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	32

Download Data

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