NPASS Natural Product

Natural Product: NPC473016

Natural Product ID:	NPC473016
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C25H28O6
Standard InCHIKey:	CYGYKDZFDJECKM-YNNZGITBSA-N
Standard InCHI:	InChI=1S/C25H28O6/c1-13(2)5-6-14-9-17-22(31-25(14,3)4)12-20(29)23-19(28)11-21(30-24(17)23)16-8-7-15(26)10-18(16)27/h5,7-8,10,12,14,21,26-27,29H,6,9,11H2,1-4H3/t14?,21-/m0/s1
Canonical SMILES:	CC(=CCC1Cc2c(OC1(C)C)cc(c1c2O[C@@H](CC1=O)c1ccc(cc1O)O)O)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
NPO20471	Sophora alopecuroides	Species	Fabaceae	Eukaryota	Root barks	Mongolia		PMID[26073007]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	10700	nM	DrugMatrix in vitro pharmacology data

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 NPC473016 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	269
0.1-0.2	1147
0.2-0.3	1966
0.3-0.4	4833
0.4-0.5	8195
0.5-0.6	2976
0.6-0.7	3856
0.7-0.8	4137
0.8-0.85	1785
0.85-0.9	1077
0.9-0.95	522
0.95-1	126

Similarity Score	Similarity Level	Natural Product ID
0.972	High Similarity	NPC296998
0.972	High Similarity	NPC473077
0.9718	High Similarity	NPC131579
0.9718	High Similarity	NPC271288
0.9718	High Similarity	NPC131568
0.9655	High Similarity	NPC471115
0.9655	High Similarity	NPC29777
0.965	High Similarity	NPC111786
0.965	High Similarity	NPC470647
0.965	High Similarity	NPC285630
0.965	High Similarity	NPC142405
0.965	High Similarity	NPC83357
0.965	High Similarity	NPC195621
0.965	High Similarity	NPC67805
0.965	High Similarity	NPC54577
0.965	High Similarity	NPC301276
0.965	High Similarity	NPC312973
0.965	High Similarity	NPC20488
0.965	High Similarity	NPC214774
0.965	High Similarity	NPC88964
0.965	High Similarity	NPC246948
0.965	High Similarity	NPC475052
0.965	High Similarity	NPC176229
0.965	High Similarity	NPC267375
0.965	High Similarity	NPC477955
0.965	High Similarity	NPC127059
0.9648	High Similarity	NPC107177
0.9648	High Similarity	NPC223812
0.9648	High Similarity	NPC85162
0.9648	High Similarity	NPC478086
0.9648	High Similarity	NPC77794
0.9648	High Similarity	NPC81697
0.9648	High Similarity	NPC316816
0.9648	High Similarity	NPC125894
0.9648	High Similarity	NPC214166
0.9648	High Similarity	NPC278249
0.9589	High Similarity	NPC209142
0.9589	High Similarity	NPC312549
0.9589	High Similarity	NPC178484
0.9583	High Similarity	NPC308200
0.9583	High Similarity	NPC283234
0.9583	High Similarity	NPC23728
0.9583	High Similarity	NPC110303
0.9583	High Similarity	NPC300988
0.9583	High Similarity	NPC10990
0.958	High Similarity	NPC209040
0.958	High Similarity	NPC473013
0.958	High Similarity	NPC473015
0.958	High Similarity	NPC235217
0.958	High Similarity	NPC473014
0.9577	High Similarity	NPC177354
0.9577	High Similarity	NPC64915
0.9577	High Similarity	NPC167624
0.9577	High Similarity	NPC324436
0.9577	High Similarity	NPC220998
0.9577	High Similarity	NPC76338
0.9577	High Similarity	NPC78
0.9577	High Similarity	NPC66515
0.9577	High Similarity	NPC328164
0.9577	High Similarity	NPC324134
0.9577	High Similarity	NPC40833
0.9577	High Similarity	NPC76372
0.9577	High Similarity	NPC10937
0.9577	High Similarity	NPC148757
0.9577	High Similarity	NPC125855
0.9577	High Similarity	NPC37496
0.9577	High Similarity	NPC296917
0.9577	High Similarity	NPC1089
0.9577	High Similarity	NPC194432
0.9577	High Similarity	NPC306829
0.9577	High Similarity	NPC182852
0.9577	High Similarity	NPC166934
0.9577	High Similarity	NPC161506
0.9577	High Similarity	NPC32739
0.9577	High Similarity	NPC265040
0.9577	High Similarity	NPC107572
0.9577	High Similarity	NPC227579
0.9577	High Similarity	NPC228504
0.9577	High Similarity	NPC166482
0.9577	High Similarity	NPC223500
0.9524	High Similarity	NPC475790
0.9521	High Similarity	NPC472633
0.9517	High Similarity	NPC161191
0.9517	High Similarity	NPC132592
0.9517	High Similarity	NPC145467
0.9517	High Similarity	NPC160821
0.9517	High Similarity	NPC39195
0.9514	High Similarity	NPC476088
0.9514	High Similarity	NPC470132
0.9514	High Similarity	NPC470133
0.9514	High Similarity	NPC470131
0.9514	High Similarity	NPC473078
0.9514	High Similarity	NPC474161
0.9514	High Similarity	NPC472629
0.9514	High Similarity	NPC109183
0.9514	High Similarity	NPC470134
0.951	High Similarity	NPC39329
0.951	High Similarity	NPC257097
0.951	High Similarity	NPC106985
0.951	High Similarity	NPC185276
0.951	High Similarity	NPC143896
0.951	High Similarity	NPC150408
0.951	High Similarity	NPC68104
0.951	High Similarity	NPC169591
0.951	High Similarity	NPC91560
0.951	High Similarity	NPC149026
0.951	High Similarity	NPC18585
0.951	High Similarity	NPC221432
0.951	High Similarity	NPC175504
0.951	High Similarity	NPC166138
0.951	High Similarity	NPC219915
0.951	High Similarity	NPC310130
0.951	High Similarity	NPC75049
0.951	High Similarity	NPC164980
0.9507	High Similarity	NPC166689
0.9507	High Similarity	NPC110038
0.9507	High Similarity	NPC17170
0.9507	High Similarity	NPC258630
0.9507	High Similarity	NPC96408
0.9507	High Similarity	NPC156190
0.9507	High Similarity	NPC4743
0.9507	High Similarity	NPC312391
0.9507	High Similarity	NPC213322
0.9507	High Similarity	NPC279650
0.9507	High Similarity	NPC324386
0.9507	High Similarity	NPC248372
0.9456	High Similarity	NPC309512
0.9456	High Similarity	NPC148945
0.9456	High Similarity	NPC204561
0.9456	High Similarity	NPC78835
0.9456	High Similarity	NPC474021
0.9456	High Similarity	NPC474023
0.9456	High Similarity	NPC317715
0.9456	High Similarity	NPC316960
0.9452	High Similarity	NPC471114
0.9452	High Similarity	NPC104236
0.9452	High Similarity	NPC5173
0.9452	High Similarity	NPC164205
0.9448	High Similarity	NPC104406
0.9448	High Similarity	NPC24673
0.9448	High Similarity	NPC472627
0.9448	High Similarity	NPC201731
0.9448	High Similarity	NPC97716
0.9448	High Similarity	NPC237635
0.9448	High Similarity	NPC79469
0.9444	High Similarity	NPC470136
0.9444	High Similarity	NPC470890
0.9444	High Similarity	NPC39045
0.9444	High Similarity	NPC311144
0.9444	High Similarity	NPC236766
0.9444	High Similarity	NPC319752
0.9444	High Similarity	NPC197252
0.9444	High Similarity	NPC87486
0.9444	High Similarity	NPC470135
0.9444	High Similarity	NPC124780
0.9441	High Similarity	NPC202981
0.9441	High Similarity	NPC147145
0.9441	High Similarity	NPC144499
0.9437	High Similarity	NPC129853
0.9437	High Similarity	NPC110228
0.9437	High Similarity	NPC188243
0.9437	High Similarity	NPC284550
0.9437	High Similarity	NPC76445
0.9437	High Similarity	NPC6407
0.94	High Similarity	NPC475184
0.94	High Similarity	NPC1796
0.9396	High Similarity	NPC477958
0.9384	High Similarity	NPC266572
0.9384	High Similarity	NPC6511
0.9384	High Similarity	NPC321623
0.9384	High Similarity	NPC296869
0.9384	High Similarity	NPC189087
0.9379	High Similarity	NPC24136
0.9379	High Similarity	NPC473132
0.9379	High Similarity	NPC290133
0.9379	High Similarity	NPC299011
0.9379	High Similarity	NPC187282
0.9379	High Similarity	NPC470676
0.9379	High Similarity	NPC228779
0.9379	High Similarity	NPC473135
0.9375	High Similarity	NPC38219
0.9375	High Similarity	NPC113770
0.9371	High Similarity	NPC282300
0.9371	High Similarity	NPC3188
0.9366	High Similarity	NPC310135
0.9366	High Similarity	NPC222342
0.9366	High Similarity	NPC329203
0.9366	High Similarity	NPC150648
0.9366	High Similarity	NPC225153
0.9366	High Similarity	NPC316480
0.9366	High Similarity	NPC274784
0.9366	High Similarity	NPC20709
0.9366	High Similarity	NPC265871
0.9366	High Similarity	NPC140890
0.9338	High Similarity	NPC51247
0.9333	High Similarity	NPC69531
0.9329	High Similarity	NPC7989
0.9329	High Similarity	NPC472583
0.9329	High Similarity	NPC121568
0.9329	High Similarity	NPC236756

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473016 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	888
0.2-0.3	1355
0.3-0.4	2328
0.4-0.5	2236
0.5-0.6	1248
0.6-0.7	564
0.7-0.8	191
0.8-0.85	41
0.85-0.9	19
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9396	High Similarity	NPD8443	Clinical (unspecified phase)
0.9225	High Similarity	NPD1552	Clinical (unspecified phase)
0.9225	High Similarity	NPD1550	Clinical (unspecified phase)
0.9178	High Similarity	NPD4378	Clinical (unspecified phase)
0.9161	High Similarity	NPD1549	Phase 2
0.9073	High Similarity	NPD2393	Clinical (unspecified phase)
0.9048	High Similarity	NPD7410	Clinical (unspecified phase)
0.9	High Similarity	NPD4380	Phase 2
0.894	High Similarity	NPD7411	Suspended
0.8896	High Similarity	NPD7075	Discontinued
0.8889	High Similarity	NPD2796	Approved
0.8846	High Similarity	NPD6959	Discontinued
0.8824	High Similarity	NPD7819	Suspended
0.8824	High Similarity	NPD7096	Clinical (unspecified phase)
0.8819	High Similarity	NPD1510	Phase 2
0.8758	High Similarity	NPD1934	Approved
0.8679	High Similarity	NPD7852	Clinical (unspecified phase)
0.8671	High Similarity	NPD1240	Approved
0.8662	High Similarity	NPD5494	Approved
0.8654	High Similarity	NPD4381	Clinical (unspecified phase)
0.8634	High Similarity	NPD7804	Clinical (unspecified phase)
0.859	High Similarity	NPD7768	Phase 2
0.8562	High Similarity	NPD6167	Clinical (unspecified phase)
0.8562	High Similarity	NPD6166	Phase 2
0.8562	High Similarity	NPD6168	Clinical (unspecified phase)
0.8552	High Similarity	NPD1607	Approved
0.8516	High Similarity	NPD6801	Discontinued
0.8418	Intermediate Similarity	NPD3749	Approved
0.8403	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD3750	Approved
0.8355	Intermediate Similarity	NPD6799	Approved
0.8355	Intermediate Similarity	NPD1511	Approved
0.8354	Intermediate Similarity	NPD7074	Phase 3
0.8344	Intermediate Similarity	NPD2801	Approved
0.8333	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD2800	Approved
0.8293	Intermediate Similarity	NPD7054	Approved
0.8269	Intermediate Similarity	NPD6599	Discontinued
0.8267	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD4908	Phase 1
0.8247	Intermediate Similarity	NPD1512	Approved
0.8242	Intermediate Similarity	NPD7472	Approved
0.8239	Intermediate Similarity	NPD3882	Suspended
0.8204	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.8193	Intermediate Similarity	NPD6797	Phase 2
0.8188	Intermediate Similarity	NPD2799	Discontinued
0.8176	Intermediate Similarity	NPD6651	Approved
0.8151	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD7251	Discontinued
0.8133	Intermediate Similarity	NPD6099	Approved
0.8133	Intermediate Similarity	NPD6100	Approved
0.8133	Intermediate Similarity	NPD1551	Phase 2
0.8125	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD7808	Phase 3
0.8077	Intermediate Similarity	NPD5403	Approved
0.8072	Intermediate Similarity	NPD5844	Phase 1
0.8067	Intermediate Similarity	NPD3748	Approved
0.8065	Intermediate Similarity	NPD2532	Approved
0.8065	Intermediate Similarity	NPD2534	Approved
0.8065	Intermediate Similarity	NPD2533	Approved
0.8063	Intermediate Similarity	NPD3817	Phase 2
0.8061	Intermediate Similarity	NPD7473	Discontinued
0.8046	Intermediate Similarity	NPD4360	Phase 2
0.8046	Intermediate Similarity	NPD4363	Phase 3
0.8036	Intermediate Similarity	NPD6559	Discontinued
0.8028	Intermediate Similarity	NPD1610	Phase 2
0.8013	Intermediate Similarity	NPD2935	Discontinued
0.8012	Intermediate Similarity	NPD3818	Discontinued
0.7988	Intermediate Similarity	NPD6232	Discontinued
0.7987	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD5124	Phase 1
0.7976	Intermediate Similarity	NPD5953	Discontinued
0.7974	Intermediate Similarity	NPD1243	Approved
0.7962	Intermediate Similarity	NPD920	Approved
0.7961	Intermediate Similarity	NPD2344	Approved
0.7949	Intermediate Similarity	NPD5401	Approved
0.7935	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7922	Intermediate Similarity	NPD4628	Phase 3
0.7902	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD7286	Phase 2
0.784	Intermediate Similarity	NPD5402	Approved
0.7834	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD7033	Discontinued
0.7806	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD3268	Approved
0.7785	Intermediate Similarity	NPD2313	Discontinued
0.7771	Intermediate Similarity	NPD7390	Discontinued
0.7765	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD2309	Approved
0.7755	Intermediate Similarity	NPD2798	Approved
0.775	Intermediate Similarity	NPD3226	Approved
0.775	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD2346	Discontinued
0.7718	Intermediate Similarity	NPD4625	Phase 3
0.7697	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD4361	Phase 2
0.7687	Intermediate Similarity	NPD1203	Approved
0.7687	Intermediate Similarity	NPD2797	Approved
0.7669	Intermediate Similarity	NPD1465	Phase 2
0.7651	Intermediate Similarity	NPD6832	Phase 2
0.764	Intermediate Similarity	NPD7458	Discontinued
0.763	Intermediate Similarity	NPD8312	Approved
0.763	Intermediate Similarity	NPD8313	Approved
0.7627	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD1548	Phase 1
0.759	Intermediate Similarity	NPD919	Approved
0.7566	Intermediate Similarity	NPD943	Approved
0.756	Intermediate Similarity	NPD5711	Approved
0.756	Intermediate Similarity	NPD5710	Approved
0.7556	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD4749	Approved
0.755	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD3926	Phase 2
0.75	Intermediate Similarity	NPD1247	Approved
0.7485	Intermediate Similarity	NPD3751	Discontinued
0.7484	Intermediate Similarity	NPD4308	Phase 3
0.7483	Intermediate Similarity	NPD1608	Approved
0.7483	Intermediate Similarity	NPD9717	Approved
0.7473	Intermediate Similarity	NPD7584	Approved
0.7468	Intermediate Similarity	NPD7003	Approved
0.7467	Intermediate Similarity	NPD2861	Phase 2
0.7456	Intermediate Similarity	NPD7229	Phase 3
0.7456	Intermediate Similarity	NPD3787	Discontinued
0.7455	Intermediate Similarity	NPD8455	Phase 2
0.7451	Intermediate Similarity	NPD1613	Approved
0.7451	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD3267	Approved
0.745	Intermediate Similarity	NPD3266	Approved
0.7432	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD4287	Approved
0.7415	Intermediate Similarity	NPD422	Phase 1
0.741	Intermediate Similarity	NPD4288	Approved
0.7405	Intermediate Similarity	NPD2654	Approved
0.7403	Intermediate Similarity	NPD6355	Discontinued
0.7399	Intermediate Similarity	NPD1729	Discontinued
0.7394	Intermediate Similarity	NPD7577	Discontinued
0.7389	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD3225	Approved
0.7365	Intermediate Similarity	NPD3972	Approved
0.7349	Intermediate Similarity	NPD5761	Phase 2
0.7349	Intermediate Similarity	NPD5760	Phase 2
0.7346	Intermediate Similarity	NPD6273	Approved
0.7342	Intermediate Similarity	NPD2424	Discontinued
0.7337	Intermediate Similarity	NPD6777	Approved
0.7337	Intermediate Similarity	NPD6782	Approved
0.7337	Intermediate Similarity	NPD6781	Approved
0.7337	Intermediate Similarity	NPD6778	Approved
0.7337	Intermediate Similarity	NPD6780	Approved
0.7337	Intermediate Similarity	NPD6776	Approved
0.7337	Intermediate Similarity	NPD6779	Approved
0.7333	Intermediate Similarity	NPD5889	Approved
0.7333	Intermediate Similarity	NPD5890	Approved
0.7325	Intermediate Similarity	NPD5408	Approved
0.7325	Intermediate Similarity	NPD5405	Approved
0.7325	Intermediate Similarity	NPD5404	Approved
0.7325	Intermediate Similarity	NPD5406	Approved
0.732	Intermediate Similarity	NPD6798	Discontinued
0.732	Intermediate Similarity	NPD3764	Approved
0.7312	Intermediate Similarity	NPD7698	Approved
0.7312	Intermediate Similarity	NPD7697	Approved
0.7312	Intermediate Similarity	NPD7696	Phase 3
0.7303	Intermediate Similarity	NPD8150	Discontinued
0.7303	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD8434	Phase 2
0.7301	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD1201	Approved
0.7294	Intermediate Similarity	NPD7199	Phase 2
0.729	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1933	Approved
0.7289	Intermediate Similarity	NPD6844	Discontinued
0.7283	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD17	Approved
0.7278	Intermediate Similarity	NPD6004	Phase 3
0.7278	Intermediate Similarity	NPD6005	Phase 3
0.7278	Intermediate Similarity	NPD6002	Phase 3
0.7278	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6585	Discontinued
0.7267	Intermediate Similarity	NPD2403	Approved
0.726	Intermediate Similarity	NPD9545	Approved
0.7247	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD4060	Phase 1
0.7226	Intermediate Similarity	NPD4307	Phase 2
0.7225	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7783	Phase 2
0.7222	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7212	Phase 2
0.7222	Intermediate Similarity	NPD7213	Phase 3
0.7219	Intermediate Similarity	NPD1164	Approved
0.7219	Intermediate Similarity	NPD7435	Discontinued
0.7219	Intermediate Similarity	NPD1470	Approved
0.7216	Intermediate Similarity	NPD6104	Discontinued
0.7215	Intermediate Similarity	NPD4476	Approved
0.7215	Intermediate Similarity	NPD4477	Approved

Structure

NPC473016 OpenBabel07101719512D 31 34 0 0 1 0 0 0 0 0999 V2000 0.8660 -4.5000 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 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 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 0.8660 -2.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 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 1 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 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 3.4641 0.0000 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 20 2 0 0 0 0 12 22 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 16 1 1 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3600411
ZINC

Physicochemical Properties

Molecular Weight:	424.19
ALogP:	0.2593
MLogP:	3.55
XLogP:	3.18
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	31

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