NPASS Natural Product

Natural Product: NPC271657

Natural Product ID:	NPC271657
Common Name:	Fibrauretin A
IUPAC Name:
Synonyms:
Molecular Formula:	C20H22O8
Standard InCHIKey:	PYRTUYSUPAFERK-HIKGYAAUSA-N
Standard InCHI:	InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)11(18)9(21)5-19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10+,11-,12+,13-,14-,15-,18+,19+,20-/m0/s1
Canonical SMILES:	O[C@H]1C[C@]2(C)[C@H]([C@]3([C@@H]1C(=O)O[C@H](C3)c1cocc1)C)[C@@H]1OC(=O)[C@@]2(O)[C@@H]2[C@H]1O2
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
NPO10715	Fibraurea tinctoria	Species	Menispermaceae	Eukaryota				PMID[17994701]
NPO10715	Fibraurea tinctoria	Species	Menispermaceae	Eukaryota				PMID[18829331]

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
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	IC50	>	100000	nM	25497963

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 NPC271657 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	265
0.1-0.2	993
0.2-0.3	2244
0.3-0.4	3891
0.4-0.5	6920
0.5-0.6	6794
0.6-0.7	6218
0.7-0.8	3240
0.8-0.85	149
0.85-0.9	98
0.9-0.95	74
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9869	High Similarity	NPC18347
0.974	High Similarity	NPC149896
0.9503	High Similarity	NPC262386
0.9487	High Similarity	NPC200782
0.9434	High Similarity	NPC271235
0.9434	High Similarity	NPC471397
0.9427	High Similarity	NPC39986
0.9427	High Similarity	NPC302369
0.9427	High Similarity	NPC134254
0.9371	High Similarity	NPC173516
0.9363	High Similarity	NPC82851
0.9359	High Similarity	NPC475967
0.9313	High Similarity	NPC160651
0.9304	High Similarity	NPC51568
0.9304	High Similarity	NPC477405
0.9304	High Similarity	NPC234660
0.9299	High Similarity	NPC335761
0.9299	High Similarity	NPC472653
0.9295	High Similarity	NPC299038
0.9295	High Similarity	NPC187149
0.9295	High Similarity	NPC45101
0.925	High Similarity	NPC472282
0.925	High Similarity	NPC472651
0.925	High Similarity	NPC472774
0.925	High Similarity	NPC472775
0.9245	High Similarity	NPC476856
0.9245	High Similarity	NPC476858
0.9245	High Similarity	NPC276551
0.9245	High Similarity	NPC476857
0.9241	High Similarity	NPC5079
0.9241	High Similarity	NPC117986
0.9193	High Similarity	NPC472652
0.9187	High Similarity	NPC470875
0.9187	High Similarity	NPC23387
0.9187	High Similarity	NPC97574
0.9187	High Similarity	NPC93172
0.9182	High Similarity	NPC469338
0.9182	High Similarity	NPC292389
0.9172	High Similarity	NPC261597
0.9172	High Similarity	NPC36655
0.9172	High Similarity	NPC249021
0.9167	High Similarity	NPC44675
0.9167	High Similarity	NPC476262
0.9167	High Similarity	NPC214541
0.9161	High Similarity	NPC476201
0.9136	High Similarity	NPC82602
0.913	High Similarity	NPC476861
0.913	High Similarity	NPC476853
0.913	High Similarity	NPC476850
0.9125	High Similarity	NPC470182
0.9125	High Similarity	NPC470940
0.9125	High Similarity	NPC476860
0.9125	High Similarity	NPC469849
0.9119	High Similarity	NPC69028
0.9119	High Similarity	NPC290400
0.9119	High Similarity	NPC96443
0.9114	High Similarity	NPC475295
0.9114	High Similarity	NPC473473
0.9103	High Similarity	NPC282445
0.9103	High Similarity	NPC57998
0.908	High Similarity	NPC160818
0.908	High Similarity	NPC169299
0.9062	High Similarity	NPC472773
0.9062	High Similarity	NPC469846
0.9057	High Similarity	NPC477402
0.9057	High Similarity	NPC25255
0.9051	High Similarity	NPC286722
0.9038	High Similarity	NPC44577
0.9038	High Similarity	NPC268905
0.9038	High Similarity	NPC469503
0.9032	High Similarity	NPC476122
0.9006	High Similarity	NPC123088
0.9	High Similarity	NPC470939
0.9	High Similarity	NPC472771
0.9	High Similarity	NPC193798
0.9	High Similarity	NPC263432
0.9	High Similarity	NPC211777
0.8987	High Similarity	NPC126723
0.8987	High Similarity	NPC107646
0.8987	High Similarity	NPC209364
0.8968	High Similarity	NPC69647
0.8968	High Similarity	NPC125182
0.8944	High Similarity	NPC198047
0.8938	High Similarity	NPC305016
0.8938	High Similarity	NPC475381
0.8931	High Similarity	NPC472778
0.8931	High Similarity	NPC472776
0.8931	High Similarity	NPC472777
0.8924	High Similarity	NPC264943
0.8902	High Similarity	NPC470995
0.8889	High Similarity	NPC146991
0.8882	High Similarity	NPC329938
0.8882	High Similarity	NPC207978
0.8875	High Similarity	NPC477403
0.8868	High Similarity	NPC60973
0.8854	High Similarity	NPC18135
0.8839	High Similarity	NPC255414
0.8834	High Similarity	NPC472141
0.8827	High Similarity	NPC476197
0.8827	High Similarity	NPC472139
0.8812	High Similarity	NPC472772
0.8805	High Similarity	NPC469336
0.878	High Similarity	NPC100333
0.8765	High Similarity	NPC188649
0.8758	High Similarity	NPC237155
0.8758	High Similarity	NPC307383
0.8758	High Similarity	NPC262872
0.8757	High Similarity	NPC470938
0.875	High Similarity	NPC469485
0.875	High Similarity	NPC263265
0.8743	High Similarity	NPC94763
0.8743	High Similarity	NPC236004
0.8742	High Similarity	NPC178932
0.872	High Similarity	NPC121995
0.8718	High Similarity	NPC221809
0.8718	High Similarity	NPC470941
0.8712	High Similarity	NPC419
0.8712	High Similarity	NPC88841
0.8712	High Similarity	NPC288602
0.871	High Similarity	NPC5676
0.8704	High Similarity	NPC470789
0.8696	High Similarity	NPC173544
0.8696	High Similarity	NPC472283
0.8696	High Similarity	NPC167142
0.8688	High Similarity	NPC469850
0.8688	High Similarity	NPC281258
0.8679	High Similarity	NPC147168
0.8679	High Similarity	NPC75906
0.8675	High Similarity	NPC472659
0.8671	High Similarity	NPC477404
0.8671	High Similarity	NPC196864
0.8667	High Similarity	NPC473766
0.8667	High Similarity	NPC473753
0.865	High Similarity	NPC18986
0.8645	High Similarity	NPC137295
0.8645	High Similarity	NPC86935
0.8645	High Similarity	NPC476944
0.8642	High Similarity	NPC475226
0.8639	High Similarity	NPC478177
0.8623	High Similarity	NPC159232
0.8614	High Similarity	NPC472766
0.8614	High Similarity	NPC472765
0.8614	High Similarity	NPC296558
0.8608	High Similarity	NPC195325
0.8606	High Similarity	NPC478178
0.8606	High Similarity	NPC475779
0.8605	High Similarity	NPC247563
0.8605	High Similarity	NPC242068
0.8605	High Similarity	NPC105395
0.8599	High Similarity	NPC250228
0.8581	High Similarity	NPC243577
0.858	High Similarity	NPC194499
0.858	High Similarity	NPC88007
0.858	High Similarity	NPC195954
0.8571	High Similarity	NPC35000
0.8554	High Similarity	NPC472764
0.8553	High Similarity	NPC159927
0.8553	High Similarity	NPC469335
0.8545	High Similarity	NPC259943
0.8537	High Similarity	NPC470792
0.8537	High Similarity	NPC472668
0.8537	High Similarity	NPC68848
0.8535	High Similarity	NPC346
0.8529	High Similarity	NPC472665
0.8528	High Similarity	NPC474611
0.8526	High Similarity	NPC251865
0.8521	High Similarity	NPC471437
0.8521	High Similarity	NPC469576
0.8521	High Similarity	NPC471632
0.8516	High Similarity	NPC121158
0.8509	High Similarity	NPC30222
0.8509	High Similarity	NPC114880
0.8509	High Similarity	NPC253201
0.8509	High Similarity	NPC302054
0.8503	High Similarity	NPC327922
0.8491	Intermediate Similarity	NPC472654
0.8485	Intermediate Similarity	NPC472669
0.8485	Intermediate Similarity	NPC285567
0.8485	Intermediate Similarity	NPC283209
0.8485	Intermediate Similarity	NPC165218
0.8476	Intermediate Similarity	NPC287559
0.8471	Intermediate Similarity	NPC469633
0.8471	Intermediate Similarity	NPC41182
0.8462	Intermediate Similarity	NPC476946
0.8452	Intermediate Similarity	NPC302392
0.8447	Intermediate Similarity	NPC472672
0.8447	Intermediate Similarity	NPC476939
0.8447	Intermediate Similarity	NPC476940
0.8443	Intermediate Similarity	NPC478179
0.8443	Intermediate Similarity	NPC270312
0.8434	Intermediate Similarity	NPC56358
0.8424	Intermediate Similarity	NPC472767
0.8424	Intermediate Similarity	NPC5741
0.8424	Intermediate Similarity	NPC471167
0.8424	Intermediate Similarity	NPC79571
0.8424	Intermediate Similarity	NPC471166
0.8418	Intermediate Similarity	NPC262198
0.8415	Intermediate Similarity	NPC473368
0.8415	Intermediate Similarity	NPC472671
0.8402	Intermediate Similarity	NPC294512

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC271657 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	871
0.2-0.3	2094
0.3-0.4	2620
0.4-0.5	1989
0.5-0.6	951
0.6-0.7	309
0.7-0.8	57
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8439	Intermediate Similarity	NPD8434	Phase 2
0.8232	Intermediate Similarity	NPD5761	Phase 2
0.8232	Intermediate Similarity	NPD5760	Phase 2
0.7824	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD6765	Approved
0.7542	Intermediate Similarity	NPD6764	Approved
0.7485	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD5494	Approved
0.7457	Intermediate Similarity	NPD7075	Discontinued
0.7444	Intermediate Similarity	NPD6559	Discontinued
0.7412	Intermediate Similarity	NPD6599	Discontinued
0.7394	Intermediate Similarity	NPD4628	Phase 3
0.7377	Intermediate Similarity	NPD6785	Approved
0.7377	Intermediate Similarity	NPD6784	Approved
0.7377	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD5844	Phase 1
0.7366	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD5402	Approved
0.7337	Intermediate Similarity	NPD8404	Phase 2
0.7326	Intermediate Similarity	NPD6801	Discontinued
0.7318	Intermediate Similarity	NPD3751	Discontinued
0.7303	Intermediate Similarity	NPD6166	Phase 2
0.7303	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD3787	Discontinued
0.7283	Intermediate Similarity	NPD7819	Suspended
0.7241	Intermediate Similarity	NPD3817	Phase 2
0.7216	Intermediate Similarity	NPD919	Approved
0.7213	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD4380	Phase 2
0.7198	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD6799	Approved
0.7159	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD3749	Approved
0.7151	Intermediate Similarity	NPD8150	Discontinued
0.7143	Intermediate Similarity	NPD7074	Phase 3
0.7135	Intermediate Similarity	NPD920	Approved
0.7135	Intermediate Similarity	NPD1247	Approved
0.7135	Intermediate Similarity	NPD5403	Approved
0.7127	Intermediate Similarity	NPD3818	Discontinued
0.7118	Intermediate Similarity	NPD5401	Approved
0.7118	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD6797	Phase 2
0.7102	Intermediate Similarity	NPD3882	Suspended
0.7086	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD8312	Approved
0.7081	Intermediate Similarity	NPD8313	Approved
0.7069	Intermediate Similarity	NPD7411	Suspended
0.7065	Intermediate Similarity	NPD7251	Discontinued
0.7039	Intermediate Similarity	NPD8127	Discontinued
0.7029	Intermediate Similarity	NPD1934	Approved
0.7027	Intermediate Similarity	NPD7808	Phase 3
0.7018	Intermediate Similarity	NPD2532	Approved
0.7018	Intermediate Similarity	NPD2534	Approved
0.7018	Intermediate Similarity	NPD2533	Approved
0.7018	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD4111	Phase 1
0.7	Intermediate Similarity	NPD6232	Discontinued
0.6995	Remote Similarity	NPD7054	Approved
0.699	Remote Similarity	NPD7435	Discontinued
0.6989	Remote Similarity	NPD1465	Phase 2
0.6982	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD7473	Discontinued
0.6977	Remote Similarity	NPD6273	Approved
0.6973	Remote Similarity	NPD7685	Pre-registration
0.6957	Remote Similarity	NPD7472	Approved
0.6952	Remote Similarity	NPD8407	Phase 2
0.6949	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6959	Discontinued
0.694	Remote Similarity	NPD7228	Approved
0.6932	Remote Similarity	NPD37	Approved
0.6927	Remote Similarity	NPD4665	Approved
0.6923	Remote Similarity	NPD6778	Approved
0.6923	Remote Similarity	NPD6777	Approved
0.6923	Remote Similarity	NPD6779	Approved
0.6923	Remote Similarity	NPD6776	Approved
0.6923	Remote Similarity	NPD6781	Approved
0.6923	Remote Similarity	NPD6782	Approved
0.6923	Remote Similarity	NPD6780	Approved
0.6919	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.691	Remote Similarity	NPD4965	Approved
0.691	Remote Similarity	NPD4967	Phase 2
0.691	Remote Similarity	NPD4966	Approved
0.6905	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD2801	Approved
0.6882	Remote Similarity	NPD8368	Discontinued
0.6875	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD3926	Phase 2
0.686	Remote Similarity	NPD7907	Approved
0.6857	Remote Similarity	NPD3226	Approved
0.6857	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6851	Remote Similarity	NPD7199	Phase 2
0.6848	Remote Similarity	NPD7799	Discontinued
0.6842	Remote Similarity	NPD6190	Approved
0.6833	Remote Similarity	NPD6234	Discontinued
0.6831	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7698	Approved
0.6818	Remote Similarity	NPD7697	Approved
0.6818	Remote Similarity	NPD7696	Phase 3
0.6805	Remote Similarity	NPD2346	Discontinued
0.6805	Remote Similarity	NPD1471	Phase 3
0.6802	Remote Similarity	NPD7236	Approved
0.6791	Remote Similarity	NPD7240	Approved
0.6784	Remote Similarity	NPD8320	Phase 1
0.6784	Remote Similarity	NPD8319	Approved
0.6782	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7874	Approved
0.6766	Remote Similarity	NPD7701	Phase 2
0.6765	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD1549	Phase 2
0.6749	Remote Similarity	NPD7783	Phase 2
0.6749	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD1551	Phase 2
0.6746	Remote Similarity	NPD2796	Approved
0.6734	Remote Similarity	NPD7497	Discontinued
0.6725	Remote Similarity	NPD2800	Approved
0.6725	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD1243	Approved
0.6724	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD7768	Phase 2
0.672	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD8360	Approved
0.6719	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD8361	Approved
0.6719	Remote Similarity	NPD8435	Approved
0.6707	Remote Similarity	NPD6355	Discontinued
0.6706	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7239	Suspended
0.6704	Remote Similarity	NPD8455	Phase 2
0.67	Remote Similarity	NPD7870	Phase 2
0.67	Remote Similarity	NPD7871	Phase 2
0.6686	Remote Similarity	NPD1512	Approved
0.6686	Remote Similarity	NPD2799	Discontinued
0.6686	Remote Similarity	NPD3750	Approved
0.6686	Remote Similarity	NPD7033	Discontinued
0.6683	Remote Similarity	NPD3057	Approved
0.6667	Remote Similarity	NPD7801	Approved
0.6667	Remote Similarity	NPD4107	Approved
0.6667	Remote Similarity	NPD6535	Approved
0.6667	Remote Similarity	NPD7458	Discontinued
0.6667	Remote Similarity	NPD6534	Approved
0.665	Remote Similarity	NPD7700	Phase 2
0.665	Remote Similarity	NPD7699	Phase 2
0.6648	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6100	Approved
0.6647	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD2935	Discontinued
0.6647	Remote Similarity	NPD6099	Approved
0.663	Remote Similarity	NPD5710	Approved
0.663	Remote Similarity	NPD5711	Approved
0.6608	Remote Similarity	NPD5763	Approved
0.6608	Remote Similarity	NPD5762	Approved
0.6607	Remote Similarity	NPD447	Suspended
0.66	Remote Similarity	NPD3533	Approved
0.66	Remote Similarity	NPD2972	Approved
0.6591	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD3748	Approved
0.6587	Remote Similarity	NPD6233	Phase 2
0.6571	Remote Similarity	NPD1511	Approved
0.6569	Remote Similarity	NPD8151	Discontinued
0.655	Remote Similarity	NPD4482	Phase 3
0.6541	Remote Similarity	NPD7229	Phase 3
0.6533	Remote Similarity	NPD8285	Discontinued
0.6529	Remote Similarity	NPD7097	Phase 1
0.6528	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD2313	Discontinued
0.6527	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD6798	Discontinued
0.6517	Remote Similarity	NPD6823	Phase 2
0.6517	Remote Similarity	NPD2491	Approved
0.6515	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD8485	Approved
0.6512	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD6004	Phase 3
0.6512	Remote Similarity	NPD2344	Approved
0.6512	Remote Similarity	NPD6002	Phase 3
0.6512	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD6005	Phase 3
0.6509	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD5124	Phase 1
0.6509	Remote Similarity	NPD230	Phase 1
0.6506	Remote Similarity	NPD6832	Phase 2
0.6505	Remote Similarity	NPD5676	Approved
0.65	Remote Similarity	NPD4580	Approved
0.6494	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD4110	Phase 3
0.6494	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD7003	Approved
0.6491	Remote Similarity	NPD1510	Phase 2
0.6489	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD2424	Discontinued
0.6471	Remote Similarity	NPD2403	Approved
0.6467	Remote Similarity	NPD7095	Approved

Structure

NPC271657 OpenBabel07101718182D 28 33 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.2024 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -0.4067 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 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 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 1 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 1.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -0.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 0.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 1.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 6 0 0 0 10 8 1 1 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 1 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 6 0 0 0 13 15 1 0 0 0 0 13 27 1 6 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 15 20 1 6 0 0 0 15 27 1 0 0 0 0 16 22 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 17 28 1 0 0 0 0 18 1 1 6 0 0 0 19 20 1 6 0 0 0 20 24 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	24762429
ChEMBL	CHEMBL398472
ZINC

Physicochemical Properties

Molecular Weight:	390.13
ALogP:	-1.5543
MLogP:	2.78
XLogP:	0.3
# Rotatable Bonds:	5
Polar Surface Area:	118.73
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	28

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