NPASS Natural Product

Natural Product: NPC299011

Natural Product ID:	NPC299011
Common Name:	(3R)-Sativanone
IUPAC Name:	(3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C17H16O5
Standard InCHIKey:	JOVYBWHPTQRVNZ-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
Canonical SMILES:	COc1cc(OC)ccc1[C@@H]1COc2c(C1=O)ccc(c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	heartwood	PMID[23743282]
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota		TCM_Taiwan*
NPO29581	Dalbergiae odoriferae lignum	NA	NA	NA		TCMSP*
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota		TM-MC*
NPO22420	Lignum dalbergiae odoriferae rosewood	NA	NA	NA		TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	23743282

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 NPC299011 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	254
0.1-0.2	1130
0.2-0.3	1995
0.3-0.4	4973
0.4-0.5	8048
0.5-0.6	2864
0.6-0.7	3442
0.7-0.8	4388
0.8-0.85	1658
0.85-0.9	1522
0.9-0.95	591
0.95-1	24

Similarity Score	Similarity Level	Natural Product ID
0.9928	High Similarity	NPC184649
0.9928	High Similarity	NPC311144
0.9928	High Similarity	NPC303185
0.9858	High Similarity	NPC39195
0.9856	High Similarity	NPC113770
0.9787	High Similarity	NPC308200
0.9784	High Similarity	NPC202981
0.9718	High Similarity	NPC145467
0.965	High Similarity	NPC471114
0.9645	High Similarity	NPC271288
0.964	High Similarity	NPC284550
0.964	High Similarity	NPC129853
0.964	High Similarity	NPC76445
0.9583	High Similarity	NPC471115
0.9583	High Similarity	NPC29777
0.9577	High Similarity	NPC477955
0.9568	High Similarity	NPC316480
0.9568	High Similarity	NPC261234
0.9517	High Similarity	NPC471229
0.9507	High Similarity	NPC473015
0.9507	High Similarity	NPC473013
0.95	High Similarity	NPC188243
0.95	High Similarity	NPC6407
0.95	High Similarity	NPC110228
0.9496	High Similarity	NPC124269
0.9496	High Similarity	NPC280284
0.9496	High Similarity	NPC99333
0.9496	High Similarity	NPC188947
0.9496	High Similarity	NPC118813
0.9456	High Similarity	NPC255807
0.9456	High Similarity	NPC31018
0.9448	High Similarity	NPC267117
0.9441	High Similarity	NPC472629
0.9437	High Similarity	NPC310130
0.9437	High Similarity	NPC107177
0.9437	High Similarity	NPC169591
0.9437	High Similarity	NPC278249
0.9437	High Similarity	NPC257097
0.9437	High Similarity	NPC125894
0.9437	High Similarity	NPC68104
0.9437	High Similarity	NPC166138
0.9437	High Similarity	NPC150408
0.9437	High Similarity	NPC106985
0.9437	High Similarity	NPC164980
0.9437	High Similarity	NPC85162
0.9437	High Similarity	NPC175504
0.9437	High Similarity	NPC149026
0.9437	High Similarity	NPC143896
0.9437	High Similarity	NPC221432
0.9437	High Similarity	NPC77794
0.9437	High Similarity	NPC91560
0.9437	High Similarity	NPC39329
0.9437	High Similarity	NPC223812
0.9437	High Similarity	NPC81697
0.9437	High Similarity	NPC75049
0.9437	High Similarity	NPC18585
0.9433	High Similarity	NPC3188
0.9429	High Similarity	NPC222342
0.9429	High Similarity	NPC310135
0.9429	High Similarity	NPC225153
0.9429	High Similarity	NPC20709
0.9429	High Similarity	NPC140890
0.9429	High Similarity	NPC150648
0.9429	High Similarity	NPC274784
0.9429	High Similarity	NPC265871
0.9429	High Similarity	NPC329203
0.9424	High Similarity	NPC275055
0.9424	High Similarity	NPC290291
0.9424	High Similarity	NPC188879
0.9388	High Similarity	NPC213608
0.9388	High Similarity	NPC1477
0.9379	High Similarity	NPC317492
0.9379	High Similarity	NPC473016
0.9379	High Similarity	NPC277032
0.9379	High Similarity	NPC266499
0.9375	High Similarity	NPC300988
0.9375	High Similarity	NPC10990
0.9371	High Similarity	NPC197252
0.9371	High Similarity	NPC473014
0.9371	High Similarity	NPC131568
0.9371	High Similarity	NPC209040
0.9371	High Similarity	NPC87486
0.9371	High Similarity	NPC131579
0.9371	High Similarity	NPC235217
0.9371	High Similarity	NPC124780
0.9371	High Similarity	NPC236766
0.9371	High Similarity	NPC470890
0.9371	High Similarity	NPC234629
0.9371	High Similarity	NPC311741
0.9366	High Similarity	NPC161506
0.9366	High Similarity	NPC324436
0.9366	High Similarity	NPC177354
0.9366	High Similarity	NPC32739
0.9366	High Similarity	NPC66515
0.9366	High Similarity	NPC328164
0.9366	High Similarity	NPC194432
0.9366	High Similarity	NPC306829
0.9366	High Similarity	NPC265040
0.9366	High Similarity	NPC144499
0.9366	High Similarity	NPC148757
0.9366	High Similarity	NPC125855
0.9366	High Similarity	NPC296917
0.9366	High Similarity	NPC228504
0.9366	High Similarity	NPC324134
0.9366	High Similarity	NPC166934
0.9366	High Similarity	NPC182852
0.9366	High Similarity	NPC73028
0.9366	High Similarity	NPC220998
0.9366	High Similarity	NPC37496
0.9366	High Similarity	NPC167624
0.9366	High Similarity	NPC107572
0.9366	High Similarity	NPC227579
0.9366	High Similarity	NPC10937
0.9366	High Similarity	NPC40833
0.9366	High Similarity	NPC64915
0.9366	High Similarity	NPC76338
0.9366	High Similarity	NPC223500
0.9366	High Similarity	NPC1089
0.9366	High Similarity	NPC78
0.9366	High Similarity	NPC166482
0.9366	High Similarity	NPC76372
0.9362	High Similarity	NPC69769
0.9357	High Similarity	NPC278323
0.9357	High Similarity	NPC279668
0.9357	High Similarity	NPC472460
0.9357	High Similarity	NPC90665
0.9357	High Similarity	NPC147686
0.9357	High Similarity	NPC329225
0.9357	High Similarity	NPC12175
0.9357	High Similarity	NPC309154
0.9357	High Similarity	NPC55162
0.9353	High Similarity	NPC240593
0.9353	High Similarity	NPC213603
0.9329	High Similarity	NPC129684
0.9329	High Similarity	NPC299520
0.9329	High Similarity	NPC181960
0.932	High Similarity	NPC474843
0.932	High Similarity	NPC210597
0.932	High Similarity	NPC5871
0.931	High Similarity	NPC186397
0.931	High Similarity	NPC266572
0.931	High Similarity	NPC168085
0.931	High Similarity	NPC37135
0.9306	High Similarity	NPC187282
0.9306	High Similarity	NPC290133
0.9306	High Similarity	NPC285630
0.9306	High Similarity	NPC127059
0.9306	High Similarity	NPC196114
0.9306	High Similarity	NPC24136
0.9306	High Similarity	NPC469758
0.9301	High Similarity	NPC316816
0.9301	High Similarity	NPC478086
0.9301	High Similarity	NPC214166
0.9301	High Similarity	NPC185276
0.9296	High Similarity	NPC110038
0.9296	High Similarity	NPC258630
0.9296	High Similarity	NPC156190
0.9296	High Similarity	NPC282300
0.9296	High Similarity	NPC248372
0.9296	High Similarity	NPC110969
0.9296	High Similarity	NPC469404
0.9296	High Similarity	NPC96408
0.9296	High Similarity	NPC55832
0.9296	High Similarity	NPC268204
0.9296	High Similarity	NPC312391
0.9296	High Similarity	NPC166689
0.9296	High Similarity	NPC324386
0.9296	High Similarity	NPC213322
0.9296	High Similarity	NPC4743
0.9296	High Similarity	NPC52789
0.9296	High Similarity	NPC279650
0.9296	High Similarity	NPC17170
0.9296	High Similarity	NPC26051
0.9291	High Similarity	NPC477956
0.9286	High Similarity	NPC12296
0.9286	High Similarity	NPC116632
0.9286	High Similarity	NPC287246
0.9286	High Similarity	NPC295261
0.9286	High Similarity	NPC84585
0.9286	High Similarity	NPC107586
0.9286	High Similarity	NPC209560
0.9286	High Similarity	NPC294409
0.9286	High Similarity	NPC181124
0.9286	High Similarity	NPC266597
0.9286	High Similarity	NPC162680
0.9286	High Similarity	NPC296490
0.9286	High Similarity	NPC7013
0.9286	High Similarity	NPC32441
0.9286	High Similarity	NPC79943
0.9286	High Similarity	NPC476480
0.9286	High Similarity	NPC243083
0.9286	High Similarity	NPC228661
0.9286	High Similarity	NPC303644
0.9286	High Similarity	NPC13768
0.9286	High Similarity	NPC250266
0.9281	High Similarity	NPC9985
0.9281	High Similarity	NPC239495
0.9267	High Similarity	NPC40583
0.9262	High Similarity	NPC309648
0.9262	High Similarity	NPC198489

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC299011 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	880
0.2-0.3	1364
0.3-0.4	2276
0.4-0.5	2229
0.5-0.6	1284
0.6-0.7	591
0.7-0.8	183
0.8-0.85	52
0.85-0.9	23
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9357	High Similarity	NPD1549	Phase 2
0.9286	High Similarity	NPD1550	Clinical (unspecified phase)
0.9286	High Similarity	NPD1552	Clinical (unspecified phase)
0.9236	High Similarity	NPD4378	Clinical (unspecified phase)
0.9143	High Similarity	NPD1510	Phase 2
0.9078	High Similarity	NPD2796	Approved
0.9067	High Similarity	NPD8443	Clinical (unspecified phase)
0.9	High Similarity	NPD2393	Clinical (unspecified phase)
0.8993	High Similarity	NPD1240	Approved
0.8933	High Similarity	NPD1934	Approved
0.8926	High Similarity	NPD4380	Phase 2
0.8874	High Similarity	NPD7819	Suspended
0.8867	High Similarity	NPD7411	Suspended
0.8865	High Similarity	NPD1607	Approved
0.8844	High Similarity	NPD7410	Clinical (unspecified phase)
0.8824	High Similarity	NPD7075	Discontinued
0.8824	High Similarity	NPD4381	Clinical (unspecified phase)
0.875	High Similarity	NPD2801	Approved
0.875	High Similarity	NPD7096	Clinical (unspecified phase)
0.8649	High Similarity	NPD6799	Approved
0.8649	High Similarity	NPD1511	Approved
0.8636	High Similarity	NPD3882	Suspended
0.8608	High Similarity	NPD7852	Clinical (unspecified phase)
0.859	High Similarity	NPD5494	Approved
0.8581	High Similarity	NPD3749	Approved
0.8571	High Similarity	NPD3750	Approved
0.8553	High Similarity	NPD6599	Discontinued
0.8535	High Similarity	NPD6959	Discontinued
0.8533	High Similarity	NPD1512	Approved
0.8516	High Similarity	NPD7768	Phase 2
0.8503	High Similarity	NPD2800	Approved
0.8491	Intermediate Similarity	NPD6166	Phase 2
0.8491	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8491	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD6801	Discontinued
0.8435	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD1551	Phase 2
0.8397	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD3818	Discontinued
0.8378	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8367	Intermediate Similarity	NPD2344	Approved
0.8356	Intermediate Similarity	NPD2799	Discontinued
0.8333	Intermediate Similarity	NPD3817	Phase 2
0.8333	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.831	Intermediate Similarity	NPD4908	Phase 1
0.8282	Intermediate Similarity	NPD7074	Phase 3
0.8235	Intermediate Similarity	NPD920	Approved
0.8231	Intermediate Similarity	NPD3748	Approved
0.8224	Intermediate Similarity	NPD2534	Approved
0.8224	Intermediate Similarity	NPD2533	Approved
0.8224	Intermediate Similarity	NPD2532	Approved
0.8221	Intermediate Similarity	NPD7054	Approved
0.821	Intermediate Similarity	NPD7473	Discontinued
0.8201	Intermediate Similarity	NPD1610	Phase 2
0.82	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD6100	Approved
0.8176	Intermediate Similarity	NPD6099	Approved
0.8176	Intermediate Similarity	NPD2935	Discontinued
0.8171	Intermediate Similarity	NPD7472	Approved
0.8146	Intermediate Similarity	NPD2309	Approved
0.8137	Intermediate Similarity	NPD6232	Discontinued
0.8133	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD6797	Phase 2
0.8121	Intermediate Similarity	NPD5953	Discontinued
0.8117	Intermediate Similarity	NPD5403	Approved
0.811	Intermediate Similarity	NPD7286	Phase 2
0.8105	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD5402	Approved
0.8095	Intermediate Similarity	NPD6651	Approved
0.8079	Intermediate Similarity	NPD4628	Phase 3
0.8072	Intermediate Similarity	NPD7251	Discontinued
0.8072	Intermediate Similarity	NPD6559	Discontinued
0.8071	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD2313	Discontinued
0.8042	Intermediate Similarity	NPD2798	Approved
0.8024	Intermediate Similarity	NPD7808	Phase 3
0.8024	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD1243	Approved
0.8013	Intermediate Similarity	NPD3226	Approved
0.8	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD2346	Discontinued
0.7987	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD5401	Approved
0.7974	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7972	Intermediate Similarity	NPD1203	Approved
0.7961	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD943	Approved
0.7945	Intermediate Similarity	NPD3268	Approved
0.7931	Intermediate Similarity	NPD6832	Phase 2
0.7925	Intermediate Similarity	NPD1465	Phase 2
0.7904	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD4363	Phase 3
0.7874	Intermediate Similarity	NPD4360	Phase 2
0.7866	Intermediate Similarity	NPD3926	Phase 2
0.7847	Intermediate Similarity	NPD2797	Approved
0.7799	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD1548	Phase 1
0.7762	Intermediate Similarity	NPD9717	Approved
0.7756	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD7033	Discontinued
0.7744	Intermediate Similarity	NPD1247	Approved
0.7697	Intermediate Similarity	NPD5711	Approved
0.7697	Intermediate Similarity	NPD5710	Approved
0.7692	Intermediate Similarity	NPD7390	Discontinued
0.7667	Intermediate Similarity	NPD230	Phase 1
0.7667	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD1608	Approved
0.7639	Intermediate Similarity	NPD3972	Approved
0.7632	Intermediate Similarity	NPD4308	Phase 3
0.7627	Intermediate Similarity	NPD4361	Phase 2
0.7627	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD919	Approved
0.7619	Intermediate Similarity	NPD3751	Discontinued
0.7619	Intermediate Similarity	NPD2861	Phase 2
0.7603	Intermediate Similarity	NPD3267	Approved
0.7603	Intermediate Similarity	NPD3266	Approved
0.76	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD1613	Approved
0.759	Intermediate Similarity	NPD7229	Phase 3
0.7586	Intermediate Similarity	NPD4749	Approved
0.7584	Intermediate Similarity	NPD3764	Approved
0.7569	Intermediate Similarity	NPD422	Phase 1
0.7568	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD7458	Discontinued
0.7562	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD8312	Approved
0.7558	Intermediate Similarity	NPD8313	Approved
0.7557	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD5124	Phase 1
0.755	Intermediate Similarity	NPD447	Suspended
0.755	Intermediate Similarity	NPD1933	Approved
0.755	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD2654	Approved
0.7547	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD2296	Approved
0.7546	Intermediate Similarity	NPD4288	Approved
0.7543	Intermediate Similarity	NPD4287	Approved
0.7535	Intermediate Similarity	NPD9545	Approved
0.7531	Intermediate Similarity	NPD6844	Discontinued
0.7517	Intermediate Similarity	NPD4625	Phase 3
0.7516	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2403	Approved
0.7485	Intermediate Similarity	NPD5761	Phase 2
0.7485	Intermediate Similarity	NPD5760	Phase 2
0.7485	Intermediate Similarity	NPD3787	Discontinued
0.7483	Intermediate Similarity	NPD1470	Approved
0.7467	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD6104	Discontinued
0.7434	Intermediate Similarity	NPD6355	Discontinued
0.7432	Intermediate Similarity	NPD1019	Discontinued
0.7431	Intermediate Similarity	NPD17	Approved
0.7429	Intermediate Similarity	NPD1241	Discontinued
0.7429	Intermediate Similarity	NPD8434	Phase 2
0.7427	Intermediate Similarity	NPD1729	Discontinued
0.7425	Intermediate Similarity	NPD7199	Phase 2
0.7423	Intermediate Similarity	NPD7577	Discontinued
0.7423	Intermediate Similarity	NPD6279	Approved
0.7423	Intermediate Similarity	NPD6280	Approved
0.7419	Intermediate Similarity	NPD1471	Phase 3
0.7415	Intermediate Similarity	NPD3225	Approved
0.7415	Intermediate Similarity	NPD1876	Approved
0.7394	Intermediate Similarity	NPD9493	Approved
0.7389	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7003	Approved
0.7368	Intermediate Similarity	NPD4307	Phase 2
0.7351	Intermediate Similarity	NPD411	Approved
0.7351	Intermediate Similarity	NPD6798	Discontinued
0.7337	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1201	Approved
0.7317	Intermediate Similarity	NPD37	Approved
0.7312	Intermediate Similarity	NPD7584	Approved
0.731	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD6234	Discontinued
0.7289	Intermediate Similarity	NPD4965	Approved
0.7289	Intermediate Similarity	NPD4967	Phase 2
0.7289	Intermediate Similarity	NPD4966	Approved
0.7285	Intermediate Similarity	NPD3027	Phase 3
0.7278	Intermediate Similarity	NPD6808	Phase 2
0.7273	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD6776	Approved
0.7268	Intermediate Similarity	NPD6777	Approved
0.7268	Intermediate Similarity	NPD6781	Approved
0.7268	Intermediate Similarity	NPD6779	Approved
0.7268	Intermediate Similarity	NPD6778	Approved
0.7268	Intermediate Similarity	NPD6780	Approved
0.7268	Intermediate Similarity	NPD6782	Approved
0.7267	Intermediate Similarity	NPD6273	Approved
0.7261	Intermediate Similarity	NPD2424	Discontinued
0.7256	Intermediate Similarity	NPD5890	Approved
0.7256	Intermediate Similarity	NPD5889	Approved
0.7255	Intermediate Similarity	NPD3142	Approved
0.7255	Intermediate Similarity	NPD3140	Approved
0.725	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD1164	Approved
0.7247	Intermediate Similarity	NPD8397	Clinical (unspecified phase)

Structure

CID299011 OpenBabel06191716102D 22 24 0 0 1 0 0 0 0 0999 V2000 -4.3301 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 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 3.5000 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 -1.7321 3.0000 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 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 2.5981 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 -1.7321 2.0000 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 -0.8660 1.5000 0.0000 C 0 0 1 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 0.8660 0.5000 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 3.4641 0.0000 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 -4.3301 3.5000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 12 1 1 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5321142
ChEMBL	CHEMBL2397752
ZINC

Physicochemical Properties

Molecular Weight:	300.10
ALogP:	-1.1149
MLogP:	2.78
XLogP:	1.768
# Rotatable Bonds:	6
Polar Surface Area:	64.99
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

Download Data

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