NPASS Natural Product

Natural Product: NPC474385

Natural Product ID:	NPC474385
Common Name:	Methyl Beta-Zearalenol
IUPAC Name:	(2E,7S,11S)-7,15-dihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one
Synonyms:	Methyl Beta-Zearalenol
Molecular Formula:	C19H26O5
Standard InCHIKey:	JVYBAZCPWDLGCX-KHKWHVMBSA-N
Standard InCHI:	InChI=1S/C19H26O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,8,11-13,15,20-21H,3,5-7,9-10H2,1-2H3/b8-4+/t13-,15-/m0/s1
Canonical SMILES:	COc1cc2/C=C/CCC[C@H](O)CCC[C@@H](OC(=O)c2c(c1)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
NPO27821.1	Pochonia chlamydosporia	Under-species	NA	NA				PMID[12828470]

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
NPT91	Cell Line	KB	Homo sapiens	IC50	=	55980	nM	PubChem BioAssay data set

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 NPC474385 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	217
0.1-0.2	1006
0.2-0.3	2173
0.3-0.4	4797
0.4-0.5	7958
0.5-0.6	3092
0.6-0.7	3734
0.7-0.8	5265
0.8-0.85	2019
0.85-0.9	505
0.9-0.95	98
0.95-1	25

Similarity Score	Similarity Level	Natural Product ID
0.9854	High Similarity	NPC210425
0.9854	High Similarity	NPC277426
0.9854	High Similarity	NPC86373
0.9854	High Similarity	NPC280404
0.9781	High Similarity	NPC51106
0.9779	High Similarity	NPC1704
0.9779	High Similarity	NPC475730
0.9779	High Similarity	NPC67650
0.9643	High Similarity	NPC472036
0.9643	High Similarity	NPC210320
0.964	High Similarity	NPC472034
0.9638	High Similarity	NPC472006
0.9638	High Similarity	NPC469542
0.9635	High Similarity	NPC158634
0.963	High Similarity	NPC135837
0.9574	High Similarity	NPC73411
0.9574	High Similarity	NPC215711
0.9571	High Similarity	NPC472033
0.9565	High Similarity	NPC469579
0.9562	High Similarity	NPC158472
0.9559	High Similarity	NPC212693
0.9559	High Similarity	NPC478200
0.9559	High Similarity	NPC94248
0.9559	High Similarity	NPC33144
0.9507	High Similarity	NPC476684
0.9489	High Similarity	NPC32360
0.9485	High Similarity	NPC70380
0.9481	High Similarity	NPC180905
0.9481	High Similarity	NPC182496
0.9441	High Similarity	NPC469619
0.9441	High Similarity	NPC469670
0.9437	High Similarity	NPC240622
0.9437	High Similarity	NPC471642
0.9437	High Similarity	NPC471641
0.9437	High Similarity	NPC240253
0.9433	High Similarity	NPC107625
0.9424	High Similarity	NPC250755
0.9416	High Similarity	NPC191835
0.9375	High Similarity	NPC200773
0.9375	High Similarity	NPC240768
0.9375	High Similarity	NPC215921
0.9375	High Similarity	NPC70016
0.9353	High Similarity	NPC478201
0.9353	High Similarity	NPC313123
0.9353	High Similarity	NPC472035
0.9353	High Similarity	NPC90411
0.9353	High Similarity	NPC478217
0.9348	High Similarity	NPC105456
0.9348	High Similarity	NPC268052
0.9348	High Similarity	NPC139634
0.9343	High Similarity	NPC71256
0.9333	High Similarity	NPC153783
0.9291	High Similarity	NPC95123
0.9291	High Similarity	NPC66404
0.9275	High Similarity	NPC472602
0.927	High Similarity	NPC235115
0.9236	High Similarity	NPC270160
0.9236	High Similarity	NPC237440
0.9225	High Similarity	NPC257558
0.9225	High Similarity	NPC312789
0.9225	High Similarity	NPC134621
0.9225	High Similarity	NPC83272
0.922	High Similarity	NPC478202
0.9214	High Similarity	NPC472605
0.9214	High Similarity	NPC244923
0.9214	High Similarity	NPC53649
0.9214	High Similarity	NPC472604
0.9185	High Similarity	NPC219892
0.9185	High Similarity	NPC189823
0.9184	High Similarity	NPC99381
0.9161	High Similarity	NPC225173
0.9161	High Similarity	NPC163846
0.9161	High Similarity	NPC237208
0.9155	High Similarity	NPC151607
0.9155	High Similarity	NPC126882
0.9155	High Similarity	NPC478203
0.9155	High Similarity	NPC42540
0.9155	High Similarity	NPC210966
0.9149	High Similarity	NPC96692
0.9149	High Similarity	NPC105648
0.9143	High Similarity	NPC472601
0.9143	High Similarity	NPC472600
0.9143	High Similarity	NPC165172
0.9137	High Similarity	NPC9121
0.9137	High Similarity	NPC177307
0.9137	High Similarity	NPC475974
0.9124	High Similarity	NPC175943
0.9103	High Similarity	NPC77325
0.9103	High Similarity	NPC4423
0.9097	High Similarity	NPC14098
0.9097	High Similarity	NPC125801
0.9097	High Similarity	NPC8817
0.9091	High Similarity	NPC29577
0.9085	High Similarity	NPC159721
0.9085	High Similarity	NPC471731
0.9078	High Similarity	NPC220106
0.9078	High Similarity	NPC472603
0.9071	High Similarity	NPC247409
0.9071	High Similarity	NPC52358
0.9065	High Similarity	NPC194579
0.9065	High Similarity	NPC178467
0.9065	High Similarity	NPC65837
0.9065	High Similarity	NPC474771
0.9065	High Similarity	NPC474849
0.9065	High Similarity	NPC149372
0.9058	High Similarity	NPC142027
0.9054	High Similarity	NPC16082
0.9054	High Similarity	NPC82592
0.9048	High Similarity	NPC273483
0.9048	High Similarity	NPC167903
0.9041	High Similarity	NPC179178
0.9041	High Similarity	NPC475460
0.9034	High Similarity	NPC153417
0.9034	High Similarity	NPC37139
0.9028	High Similarity	NPC470357
0.9028	High Similarity	NPC473023
0.9021	High Similarity	NPC470932
0.9014	High Similarity	NPC471733
0.9014	High Similarity	NPC471640
0.9014	High Similarity	NPC471644
0.9014	High Similarity	NPC49108
0.9007	High Similarity	NPC155205
0.9	High Similarity	NPC472403
0.8986	High Similarity	NPC281477
0.8978	High Similarity	NPC470160
0.8973	High Similarity	NPC291049
0.8973	High Similarity	NPC233267
0.8971	High Similarity	NPC42292
0.8971	High Similarity	NPC307732
0.8966	High Similarity	NPC12305
0.8966	High Similarity	NPC137296
0.8963	High Similarity	NPC293453
0.8958	High Similarity	NPC75694
0.8958	High Similarity	NPC473692
0.8951	High Similarity	NPC471643
0.8951	High Similarity	NPC471639
0.8951	High Similarity	NPC472610
0.8936	High Similarity	NPC92655
0.8936	High Similarity	NPC474655
0.8936	High Similarity	NPC88269
0.8933	High Similarity	NPC84935
0.8933	High Similarity	NPC246466
0.8933	High Similarity	NPC190020
0.8933	High Similarity	NPC77679
0.8929	High Similarity	NPC470397
0.8929	High Similarity	NPC472367
0.8929	High Similarity	NPC476333
0.8929	High Similarity	NPC473391
0.8929	High Similarity	NPC472364
0.8926	High Similarity	NPC79998
0.8921	High Similarity	NPC27407
0.8919	High Similarity	NPC474843
0.8919	High Similarity	NPC478224
0.8913	High Similarity	NPC203817
0.8912	High Similarity	NPC158866
0.8912	High Similarity	NPC295036
0.8912	High Similarity	NPC56204
0.8912	High Similarity	NPC60413
0.8912	High Similarity	NPC472891
0.8912	High Similarity	NPC96501
0.8905	High Similarity	NPC214702
0.8905	High Similarity	NPC470831
0.8904	High Similarity	NPC172329
0.8904	High Similarity	NPC105415
0.8904	High Similarity	NPC2569
0.8904	High Similarity	NPC221352
0.8897	High Similarity	NPC267509
0.8889	High Similarity	NPC184702
0.8881	High Similarity	NPC82913
0.8874	High Similarity	NPC470339
0.8867	High Similarity	NPC227062
0.8867	High Similarity	NPC150227
0.8867	High Similarity	NPC472050
0.8859	High Similarity	NPC472799
0.8857	High Similarity	NPC158481
0.8857	High Similarity	NPC84699
0.8857	High Similarity	NPC50455
0.8857	High Similarity	NPC242712
0.8857	High Similarity	NPC291454
0.8851	High Similarity	NPC133856
0.8851	High Similarity	NPC91809
0.8849	High Similarity	NPC474097
0.8844	High Similarity	NPC84142
0.8844	High Similarity	NPC6923
0.8841	High Similarity	NPC476389
0.8836	High Similarity	NPC471734
0.8832	High Similarity	NPC17840
0.8832	High Similarity	NPC473271
0.8832	High Similarity	NPC247477
0.8828	High Similarity	NPC32470
0.8819	High Similarity	NPC310340
0.8816	High Similarity	NPC472055
0.8811	High Similarity	NPC307990
0.8811	High Similarity	NPC37530
0.8811	High Similarity	NPC16455
0.8803	High Similarity	NPC472368
0.8803	High Similarity	NPC275356
0.8803	High Similarity	NPC57380
0.88	High Similarity	NPC170189
0.88	High Similarity	NPC89625

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474385 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	841
0.2-0.3	1609
0.3-0.4	2376
0.4-0.5	2039
0.5-0.6	1255
0.6-0.7	566
0.7-0.8	192
0.8-0.85	45
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9348	High Similarity	NPD970	Clinical (unspecified phase)
0.8958	High Similarity	NPD2534	Approved
0.8958	High Similarity	NPD2533	Approved
0.8958	High Similarity	NPD2532	Approved
0.8733	High Similarity	NPD7819	Suspended
0.8472	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8472	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD1510	Phase 2
0.844	Intermediate Similarity	NPD1240	Approved
0.8425	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8414	Intermediate Similarity	NPD1549	Phase 2
0.8378	Intermediate Similarity	NPD6799	Approved
0.8366	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD6232	Discontinued
0.8323	Intermediate Similarity	NPD7075	Discontinued
0.8322	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD1607	Approved
0.8301	Intermediate Similarity	NPD1934	Approved
0.8299	Intermediate Similarity	NPD3750	Approved
0.8298	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8289	Intermediate Similarity	NPD4380	Phase 2
0.8276	Intermediate Similarity	NPD1551	Phase 2
0.8276	Intermediate Similarity	NPD2935	Discontinued
0.8276	Intermediate Similarity	NPD2796	Approved
0.8247	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD7411	Suspended
0.8194	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD3817	Phase 2
0.8187	Intermediate Similarity	NPD7473	Discontinued
0.8182	Intermediate Similarity	NPD6801	Discontinued
0.817	Intermediate Similarity	NPD6599	Discontinued
0.8165	Intermediate Similarity	NPD6959	Discontinued
0.8141	Intermediate Similarity	NPD7768	Phase 2
0.8141	Intermediate Similarity	NPD3882	Suspended
0.8133	Intermediate Similarity	NPD1511	Approved
0.8129	Intermediate Similarity	NPD2801	Approved
0.8125	Intermediate Similarity	NPD230	Phase 1
0.8113	Intermediate Similarity	NPD5711	Approved
0.8113	Intermediate Similarity	NPD5710	Approved
0.8089	Intermediate Similarity	NPD3749	Approved
0.8089	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD5844	Phase 1
0.8054	Intermediate Similarity	NPD4628	Phase 3
0.8026	Intermediate Similarity	NPD1512	Approved
0.8025	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8015	Intermediate Similarity	NPD9545	Approved
0.8012	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6166	Phase 2
0.8012	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD9717	Approved
0.7975	Intermediate Similarity	NPD7054	Approved
0.7974	Intermediate Similarity	NPD5403	Approved
0.7962	Intermediate Similarity	NPD5402	Approved
0.7961	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD3748	Approved
0.7927	Intermediate Similarity	NPD7472	Approved
0.7927	Intermediate Similarity	NPD7074	Phase 3
0.7914	Intermediate Similarity	NPD3818	Discontinued
0.7892	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD6797	Phase 2
0.7868	Intermediate Similarity	NPD9493	Approved
0.7867	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD2800	Approved
0.7843	Intermediate Similarity	NPD5401	Approved
0.7831	Intermediate Similarity	NPD7251	Discontinued
0.7823	Intermediate Similarity	NPD6651	Approved
0.7817	Intermediate Similarity	NPD1203	Approved
0.7815	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD411	Approved
0.7786	Intermediate Similarity	NPD422	Phase 1
0.7784	Intermediate Similarity	NPD7808	Phase 3
0.7778	Intermediate Similarity	NPD6832	Phase 2
0.7758	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD3226	Approved
0.7755	Intermediate Similarity	NPD447	Suspended
0.7748	Intermediate Similarity	NPD1243	Approved
0.7742	Intermediate Similarity	NPD920	Approved
0.7727	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6559	Discontinued
0.7718	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD7033	Discontinued
0.7718	Intermediate Similarity	NPD2799	Discontinued
0.7718	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD1465	Phase 2
0.7667	Intermediate Similarity	NPD6100	Approved
0.7667	Intermediate Similarity	NPD6099	Approved
0.7665	Intermediate Similarity	NPD5953	Discontinued
0.7654	Intermediate Similarity	NPD5494	Approved
0.7643	Intermediate Similarity	NPD4626	Approved
0.7643	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD2654	Approved
0.763	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD2346	Discontinued
0.7613	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD37	Approved
0.7607	Intermediate Similarity	NPD7199	Phase 2
0.7606	Intermediate Similarity	NPD1608	Approved
0.7593	Intermediate Similarity	NPD919	Approved
0.7578	Intermediate Similarity	NPD4966	Approved
0.7578	Intermediate Similarity	NPD4967	Phase 2
0.7578	Intermediate Similarity	NPD4965	Approved
0.7571	Intermediate Similarity	NPD5691	Approved
0.7568	Intermediate Similarity	NPD943	Approved
0.756	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD3764	Approved
0.755	Intermediate Similarity	NPD5406	Approved
0.755	Intermediate Similarity	NPD5408	Approved
0.755	Intermediate Similarity	NPD5404	Approved
0.755	Intermediate Similarity	NPD5405	Approved
0.7548	Intermediate Similarity	NPD7390	Discontinued
0.7545	Intermediate Similarity	NPD7286	Phase 2
0.7518	Intermediate Similarity	NPD1778	Approved
0.7517	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1019	Discontinued
0.7517	Intermediate Similarity	NPD5124	Phase 1
0.7516	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2344	Approved
0.7485	Intermediate Similarity	NPD6234	Discontinued
0.7471	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7229	Phase 3
0.7452	Intermediate Similarity	NPD6273	Approved
0.7448	Intermediate Similarity	NPD2797	Approved
0.7436	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD3268	Approved
0.7415	Intermediate Similarity	NPD4908	Phase 1
0.741	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD4288	Approved
0.7397	Intermediate Similarity	NPD2798	Approved
0.7394	Intermediate Similarity	NPD17	Approved
0.7386	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD6004	Phase 3
0.7386	Intermediate Similarity	NPD6002	Phase 3
0.7386	Intermediate Similarity	NPD6005	Phase 3
0.7386	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD3751	Discontinued
0.7379	Intermediate Similarity	NPD1283	Approved
0.7365	Intermediate Similarity	NPD3027	Phase 3
0.7361	Intermediate Similarity	NPD9269	Phase 2
0.7355	Intermediate Similarity	NPD7003	Approved
0.7349	Intermediate Similarity	NPD3787	Discontinued
0.7347	Intermediate Similarity	NPD9494	Approved
0.7343	Intermediate Similarity	NPD3496	Discontinued
0.7333	Intermediate Similarity	NPD4060	Phase 1
0.7326	Intermediate Similarity	NPD8312	Approved
0.7326	Intermediate Similarity	NPD8313	Approved
0.7324	Intermediate Similarity	NPD9268	Approved
0.7315	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD2313	Discontinued
0.7315	Intermediate Similarity	NPD1296	Phase 2
0.7314	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD2309	Approved
0.7308	Intermediate Similarity	NPD6190	Approved
0.7305	Intermediate Similarity	NPD3926	Phase 2
0.7301	Intermediate Similarity	NPD5353	Approved
0.7292	Intermediate Similarity	NPD1201	Approved
0.7292	Intermediate Similarity	NPD1610	Phase 2
0.729	Intermediate Similarity	NPD1652	Phase 2
0.7285	Intermediate Similarity	NPD6355	Discontinued
0.7279	Intermediate Similarity	NPD74	Approved
0.7279	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD9266	Approved
0.7278	Intermediate Similarity	NPD7228	Approved
0.726	Intermediate Similarity	NPD3225	Approved
0.7255	Intermediate Similarity	NPD4308	Phase 3
0.7254	Intermediate Similarity	NPD1548	Phase 1
0.725	Intermediate Similarity	NPD1653	Approved
0.7248	Intermediate Similarity	NPD4625	Phase 3
0.7234	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1613	Approved
0.7219	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD2979	Phase 3
0.7213	Intermediate Similarity	NPD7435	Discontinued
0.7211	Intermediate Similarity	NPD1470	Approved
0.7211	Intermediate Similarity	NPD1164	Approved
0.7208	Intermediate Similarity	NPD4477	Approved
0.7208	Intermediate Similarity	NPD4476	Approved
0.7208	Intermediate Similarity	NPD2438	Suspended
0.7206	Intermediate Similarity	NPD9263	Approved
0.7206	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD9267	Approved
0.7206	Intermediate Similarity	NPD9264	Approved
0.7205	Intermediate Similarity	NPD7458	Discontinued
0.7204	Intermediate Similarity	NPD8151	Discontinued
0.7202	Intermediate Similarity	NPD5242	Approved
0.72	Intermediate Similarity	NPD6798	Discontinued
0.72	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD8150	Discontinued
0.7192	Intermediate Similarity	NPD4749	Approved
0.7186	Intermediate Similarity	NPD1247	Approved
0.7176	Intermediate Similarity	NPD7177	Discontinued
0.7172	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD1281	Approved
0.7171	Intermediate Similarity	NPD1933	Approved
0.7167	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD5647	Approved

Structure

NPC474385 OpenBabel07101718242D 24 25 0 0 1 0 0 0 0 0999 V2000 0.9749 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 0.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2157 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -2.5245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9478 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -2.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -3.0245 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 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 1 1 1 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 1 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6478919
ChEMBL	CHEMBL465785
ZINC

Physicochemical Properties

Molecular Weight:	334.18
ALogP:	-1.8296
MLogP:	3
XLogP:	4.115
# Rotatable Bonds:	5
Polar Surface Area:	75.99
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	24

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