NPASS Natural Product

Natural Product: NPC471733

Natural Product ID:	NPC471733
Common Name:	(S)-6,8-Dihydroxy-3-(7-Hydroxyheptyl)Isochroman-7-Carboxylic Acid
IUPAC Name:	(3S)-6,8-dihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
Synonyms:
Molecular Formula:	C17H24O6
Standard InCHIKey:	LAKJUFWBIQLBFF-LBPRGKRZSA-N
Standard InCHI:	InChI=1S/C17H24O6/c18-7-5-3-1-2-4-6-12-8-11-9-14(19)15(17(21)22)16(20)13(11)10-23-12/h9,12,18-20H,1-8,10H2,(H,21,22)/t12-/m0/s1
Canonical SMILES:	OCCCCCCC[C@@H]1OCc2c(C1)cc(c(c2O)C(=O)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
NPO21066	Penicillium corylophilum	Species	Aspergillaceae	Eukaryota				PMID[24456578]

Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	100	ug/ml	11858756

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 NPC471733 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	241
0.1-0.2	1041
0.2-0.3	1982
0.3-0.4	4357
0.4-0.5	7952
0.5-0.6	3931
0.6-0.7	4446
0.7-0.8	5486
0.8-0.85	1181
0.85-0.9	211
0.9-0.95	50
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
0.9926	High Similarity	NPC471731
0.9781	High Similarity	NPC159721
0.9712	High Similarity	NPC471735
0.971	High Similarity	NPC151607
0.971	High Similarity	NPC42540
0.9643	High Similarity	NPC471734
0.9635	High Similarity	NPC472604
0.9635	High Similarity	NPC472605
0.9562	High Similarity	NPC472601
0.9562	High Similarity	NPC472600
0.9559	High Similarity	NPC472602
0.9493	High Similarity	NPC472603
0.9433	High Similarity	NPC473023
0.9416	High Similarity	NPC94248
0.9416	High Similarity	NPC212693
0.9412	High Similarity	NPC472599
0.9357	High Similarity	NPC472610
0.9353	High Similarity	NPC53649
0.9348	High Similarity	NPC88269
0.9343	High Similarity	NPC70380
0.9275	High Similarity	NPC191835
0.927	High Similarity	NPC156967
0.927	High Similarity	NPC158481
0.927	High Similarity	NPC235115
0.922	High Similarity	NPC469542
0.9214	High Similarity	NPC158634
0.9214	High Similarity	NPC37530
0.9209	High Similarity	NPC105456
0.9209	High Similarity	NPC139634
0.9209	High Similarity	NPC32360
0.9203	High Similarity	NPC194579
0.9149	High Similarity	NPC469579
0.9143	High Similarity	NPC99441
0.9143	High Similarity	NPC158472
0.9143	High Similarity	NPC155205
0.9137	High Similarity	NPC33144
0.9137	High Similarity	NPC478200
0.913	High Similarity	NPC291454
0.9124	High Similarity	NPC474394
0.9097	High Similarity	NPC166583
0.9097	High Similarity	NPC53362
0.9085	High Similarity	NPC51106
0.9085	High Similarity	NPC478202
0.9078	High Similarity	NPC1704
0.9078	High Similarity	NPC478217
0.9078	High Similarity	NPC67650
0.9078	High Similarity	NPC313123
0.9071	High Similarity	NPC268052
0.9065	High Similarity	NPC71256
0.9065	High Similarity	NPC245058
0.9058	High Similarity	NPC142027
0.9051	High Similarity	NPC153783
0.9048	High Similarity	NPC273483
0.9028	High Similarity	NPC225173
0.9028	High Similarity	NPC163846
0.9014	High Similarity	NPC82913
0.9014	High Similarity	NPC474385
0.9007	High Similarity	NPC165172
0.9007	High Similarity	NPC168471
0.9	High Similarity	NPC475974
0.9	High Similarity	NPC221104
0.8993	High Similarity	NPC50455
0.8986	High Similarity	NPC472799
0.8978	High Similarity	NPC476389
0.8973	High Similarity	NPC291049
0.8973	High Similarity	NPC233267
0.8966	High Similarity	NPC8817
0.8966	High Similarity	NPC125801
0.8958	High Similarity	NPC83272
0.8951	High Similarity	NPC472006
0.8944	High Similarity	NPC470842
0.8944	High Similarity	NPC478201
0.8944	High Similarity	NPC244923
0.8944	High Similarity	NPC472035
0.8936	High Similarity	NPC247409
0.8936	High Similarity	NPC275356
0.8929	High Similarity	NPC474771
0.8929	High Similarity	NPC474849
0.8929	High Similarity	NPC65837
0.8929	High Similarity	NPC261292
0.8929	High Similarity	NPC301915
0.8929	High Similarity	NPC149372
0.8929	High Similarity	NPC178467
0.8921	High Similarity	NPC27407
0.8921	High Similarity	NPC290803
0.8913	High Similarity	NPC37299
0.8913	High Similarity	NPC180261
0.8912	High Similarity	NPC150928
0.8905	High Similarity	NPC219892
0.8905	High Similarity	NPC189823
0.8904	High Similarity	NPC105415
0.8904	High Similarity	NPC221352
0.8904	High Similarity	NPC37139
0.8897	High Similarity	NPC470570
0.8897	High Similarity	NPC470357
0.8889	High Similarity	NPC280404
0.8889	High Similarity	NPC210425
0.8889	High Similarity	NPC86373
0.8889	High Similarity	NPC277426
0.8873	High Similarity	NPC64664
0.8859	High Similarity	NPC471695
0.8859	High Similarity	NPC470102
0.8857	High Similarity	NPC118919
0.8851	High Similarity	NPC215921
0.8851	High Similarity	NPC72958
0.8851	High Similarity	NPC70016
0.8851	High Similarity	NPC133856
0.8851	High Similarity	NPC232645
0.8849	High Similarity	NPC475645
0.8849	High Similarity	NPC175943
0.8844	High Similarity	NPC237440
0.8844	High Similarity	NPC270160
0.8832	High Similarity	NPC296158
0.8828	High Similarity	NPC34482
0.8828	High Similarity	NPC473692
0.8828	High Similarity	NPC75694
0.8828	High Similarity	NPC257558
0.8811	High Similarity	NPC475730
0.8811	High Similarity	NPC149533
0.8803	High Similarity	NPC474655
0.88	High Similarity	NPC89625
0.88	High Similarity	NPC149618
0.8794	High Similarity	NPC135837
0.8792	High Similarity	NPC87708
0.8792	High Similarity	NPC217447
0.8786	High Similarity	NPC278375
0.8784	High Similarity	NPC158866
0.8784	High Similarity	NPC119929
0.8776	High Similarity	NPC240253
0.8776	High Similarity	NPC240622
0.8776	High Similarity	NPC471642
0.8776	High Similarity	NPC471641
0.8768	High Similarity	NPC470831
0.8768	High Similarity	NPC214702
0.8767	High Similarity	NPC107625
0.8759	High Similarity	NPC210966
0.8759	High Similarity	NPC478203
0.8759	High Similarity	NPC126882
0.8759	High Similarity	NPC48762
0.875	High Similarity	NPC322112
0.875	High Similarity	NPC250755
0.8732	High Similarity	NPC472403
0.8732	High Similarity	NPC9121
0.8732	High Similarity	NPC177307
0.8725	High Similarity	NPC470569
0.8716	High Similarity	NPC77325
0.8716	High Similarity	NPC4423
0.8716	High Similarity	NPC476684
0.8707	High Similarity	NPC472036
0.8707	High Similarity	NPC476463
0.8707	High Similarity	NPC137296
0.8707	High Similarity	NPC210320
0.8699	High Similarity	NPC134621
0.8699	High Similarity	NPC472034
0.869	High Similarity	NPC84266
0.8675	High Similarity	NPC82592
0.8675	High Similarity	NPC16082
0.8671	High Similarity	NPC92655
0.8671	High Similarity	NPC52358
0.8667	High Similarity	NPC271681
0.8667	High Similarity	NPC167903
0.8667	High Similarity	NPC115249
0.8667	High Similarity	NPC175978
0.8667	High Similarity	NPC478224
0.8658	High Similarity	NPC179178
0.8658	High Similarity	NPC56204
0.8658	High Similarity	NPC472891
0.8658	High Similarity	NPC469670
0.8658	High Similarity	NPC470568
0.8658	High Similarity	NPC202595
0.8658	High Similarity	NPC469619
0.8652	High Similarity	NPC182496
0.8652	High Similarity	NPC180905
0.8649	High Similarity	NPC172329
0.8649	High Similarity	NPC215711
0.8649	High Similarity	NPC2569
0.8649	High Similarity	NPC73411
0.8643	High Similarity	NPC48036
0.8639	High Similarity	NPC237208
0.8639	High Similarity	NPC472033
0.8639	High Similarity	NPC260946
0.8636	High Similarity	NPC117985
0.863	High Similarity	NPC21599
0.863	High Similarity	NPC66404
0.863	High Similarity	NPC193703
0.863	High Similarity	NPC95123
0.8627	High Similarity	NPC470339
0.8621	High Similarity	NPC135524
0.8621	High Similarity	NPC474961
0.8621	High Similarity	NPC94076
0.8621	High Similarity	NPC182255
0.8618	High Similarity	NPC4547
0.8618	High Similarity	NPC146211
0.8618	High Similarity	NPC472050
0.8609	High Similarity	NPC135522
0.8609	High Similarity	NPC281477
0.8609	High Similarity	NPC137301
0.8601	High Similarity	NPC126739
0.8601	High Similarity	NPC197666
0.86	High Similarity	NPC240768

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471733 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	842
0.2-0.3	1543
0.3-0.4	2457
0.4-0.5	2173
0.5-0.6	1243
0.6-0.7	458
0.7-0.8	167
0.8-0.85	23
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8828	High Similarity	NPD2534	Approved
0.8828	High Similarity	NPD2533	Approved
0.8828	High Similarity	NPD2532	Approved
0.8671	High Similarity	NPD970	Clinical (unspecified phase)
0.8487	Intermediate Similarity	NPD7819	Suspended
0.828	Intermediate Similarity	NPD6959	Discontinued
0.8228	Intermediate Similarity	NPD5711	Approved
0.8228	Intermediate Similarity	NPD5710	Approved
0.8228	Intermediate Similarity	NPD6232	Discontinued
0.8207	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD4380	Phase 2
0.8151	Intermediate Similarity	NPD5405	Approved
0.8151	Intermediate Similarity	NPD5408	Approved
0.8151	Intermediate Similarity	NPD5404	Approved
0.8151	Intermediate Similarity	NPD5406	Approved
0.8129	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD7075	Discontinued
0.8086	Intermediate Similarity	NPD5844	Phase 1
0.8075	Intermediate Similarity	NPD7473	Discontinued
0.8041	Intermediate Similarity	NPD1549	Phase 2
0.8027	Intermediate Similarity	NPD1551	Phase 2
0.8027	Intermediate Similarity	NPD2935	Discontinued
0.8013	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7390	Discontinued
0.8	Intermediate Similarity	NPD7411	Suspended
0.7962	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD1510	Phase 2
0.7945	Intermediate Similarity	NPD1607	Approved
0.7933	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD3750	Approved
0.7911	Intermediate Similarity	NPD7768	Phase 2
0.7877	Intermediate Similarity	NPD230	Phase 1
0.7871	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD1934	Approved
0.7834	Intermediate Similarity	NPD6801	Discontinued
0.7831	Intermediate Similarity	NPD6559	Discontinued
0.7821	Intermediate Similarity	NPD6599	Discontinued
0.7815	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD1240	Approved
0.7799	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD3226	Approved
0.775	Intermediate Similarity	NPD3749	Approved
0.775	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD2346	Discontinued
0.7697	Intermediate Similarity	NPD4628	Phase 3
0.7671	Intermediate Similarity	NPD3764	Approved
0.7667	Intermediate Similarity	NPD2796	Approved
0.7662	Intermediate Similarity	NPD6799	Approved
0.766	Intermediate Similarity	NPD1201	Approved
0.7632	Intermediate Similarity	NPD2800	Approved
0.763	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD9545	Approved
0.7613	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD9493	Approved
0.7602	Intermediate Similarity	NPD8150	Discontinued
0.76	Intermediate Similarity	NPD3748	Approved
0.7584	Intermediate Similarity	NPD6651	Approved
0.7576	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD6166	Phase 2
0.7576	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD1470	Approved
0.7569	Intermediate Similarity	NPD1164	Approved
0.7568	Intermediate Similarity	NPD943	Approved
0.7551	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD6099	Approved
0.755	Intermediate Similarity	NPD6100	Approved
0.7548	Intermediate Similarity	NPD1511	Approved
0.7545	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD8313	Approved
0.7529	Intermediate Similarity	NPD8312	Approved
0.7518	Intermediate Similarity	NPD4626	Approved
0.7516	Intermediate Similarity	NPD1243	Approved
0.7516	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD5402	Approved
0.7516	Intermediate Similarity	NPD5403	Approved
0.7516	Intermediate Similarity	NPD3817	Phase 2
0.75	Intermediate Similarity	NPD7074	Phase 3
0.75	Intermediate Similarity	NPD37	Approved
0.7485	Intermediate Similarity	NPD3818	Discontinued
0.7484	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2799	Discontinued
0.7483	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD4967	Phase 2
0.7469	Intermediate Similarity	NPD4966	Approved
0.7469	Intermediate Similarity	NPD4965	Approved
0.7469	Intermediate Similarity	NPD3882	Suspended
0.7453	Intermediate Similarity	NPD1465	Phase 2
0.7453	Intermediate Similarity	NPD2801	Approved
0.7452	Intermediate Similarity	NPD1512	Approved
0.7447	Intermediate Similarity	NPD5691	Approved
0.744	Intermediate Similarity	NPD7054	Approved
0.7439	Intermediate Similarity	NPD5494	Approved
0.7432	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD920	Approved
0.74	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD5124	Phase 1
0.7396	Intermediate Similarity	NPD7472	Approved
0.7389	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD5401	Approved
0.7379	Intermediate Similarity	NPD1283	Approved
0.7378	Intermediate Similarity	NPD6234	Discontinued
0.7365	Intermediate Similarity	NPD4625	Phase 3
0.7355	Intermediate Similarity	NPD7003	Approved
0.7353	Intermediate Similarity	NPD6797	Phase 2
0.7353	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD5953	Discontinued
0.7329	Intermediate Similarity	NPD1203	Approved
0.7315	Intermediate Similarity	NPD411	Approved
0.7315	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD7251	Discontinued
0.7297	Intermediate Similarity	NPD8151	Discontinued
0.7279	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7228	Approved
0.7273	Intermediate Similarity	NPD919	Approved
0.7267	Intermediate Similarity	NPD7808	Phase 3
0.7247	Intermediate Similarity	NPD6534	Approved
0.7247	Intermediate Similarity	NPD6535	Approved
0.7241	Intermediate Similarity	NPD9269	Phase 2
0.7241	Intermediate Similarity	NPD9717	Approved
0.7235	Intermediate Similarity	NPD7286	Phase 2
0.7234	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6273	Approved
0.7219	Intermediate Similarity	NPD2979	Phase 3
0.7213	Intermediate Similarity	NPD7435	Discontinued
0.7208	Intermediate Similarity	NPD2438	Suspended
0.7203	Intermediate Similarity	NPD9268	Approved
0.72	Intermediate Similarity	NPD2313	Discontinued
0.72	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD6190	Approved
0.7192	Intermediate Similarity	NPD4749	Approved
0.7181	Intermediate Similarity	NPD6832	Phase 2
0.7174	Intermediate Similarity	NPD8320	Phase 1
0.7174	Intermediate Similarity	NPD8319	Approved
0.7172	Intermediate Similarity	NPD422	Phase 1
0.7172	Intermediate Similarity	NPD1281	Approved
0.7168	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD74	Approved
0.7153	Intermediate Similarity	NPD9266	Approved
0.7152	Intermediate Similarity	NPD6663	Approved
0.7143	Intermediate Similarity	NPD6779	Approved
0.7143	Intermediate Similarity	NPD7033	Discontinued
0.7143	Intermediate Similarity	NPD6782	Approved
0.7143	Intermediate Similarity	NPD6780	Approved
0.7143	Intermediate Similarity	NPD7229	Phase 3
0.7143	Intermediate Similarity	NPD6776	Approved
0.7143	Intermediate Similarity	NPD6778	Approved
0.7143	Intermediate Similarity	NPD6781	Approved
0.7143	Intermediate Similarity	NPD6777	Approved
0.7127	Intermediate Similarity	NPD7700	Phase 2
0.7127	Intermediate Similarity	NPD7699	Phase 2
0.7117	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD5736	Approved
0.7105	Intermediate Similarity	NPD4060	Phase 1
0.7101	Intermediate Similarity	NPD4750	Phase 3
0.7099	Intermediate Similarity	NPD7458	Discontinued
0.7091	Intermediate Similarity	NPD4288	Approved
0.7083	Intermediate Similarity	NPD7199	Phase 2
0.708	Intermediate Similarity	NPD9263	Approved
0.708	Intermediate Similarity	NPD9264	Approved
0.708	Intermediate Similarity	NPD9267	Approved
0.7076	Intermediate Similarity	NPD7177	Discontinued
0.7067	Intermediate Similarity	NPD4908	Phase 1
0.7059	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD447	Suspended
0.7055	Intermediate Similarity	NPD1610	Phase 2
0.7051	Intermediate Similarity	NPD6004	Phase 3
0.7051	Intermediate Similarity	NPD6002	Phase 3
0.7051	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD6005	Phase 3
0.7051	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD520	Approved
0.7037	Intermediate Similarity	NPD7783	Phase 2
0.7037	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD1778	Approved
0.7032	Intermediate Similarity	NPD4308	Phase 3
0.7027	Intermediate Similarity	NPD7697	Approved
0.7027	Intermediate Similarity	NPD7698	Approved
0.7027	Intermediate Similarity	NPD7696	Phase 3
0.7025	Intermediate Similarity	NPD8166	Discontinued
0.7025	Intermediate Similarity	NPD3400	Discontinued
0.702	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD1608	Approved
0.7	Intermediate Similarity	NPD6213	Phase 3
0.7	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6212	Phase 3
0.6993	Remote Similarity	NPD1613	Approved
0.6993	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7870	Phase 2
0.6989	Remote Similarity	NPD7871	Phase 2
0.6987	Remote Similarity	NPD4477	Approved
0.6987	Remote Similarity	NPD2531	Phase 2

Structure

NPC471733 OpenBabel07101718222D 23 24 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 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 -0.8660 -3.5000 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 -0.0000 -3.0000 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 -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 0.0000 -2.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 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 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 0 0 0 0 0 0 0 0 0 0 0.0000 -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 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 2.5981 -0.5000 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 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 6 1 6 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76328396
ChEMBL	CHEMBL3109314
ZINC

Physicochemical Properties

Molecular Weight:	324.16
ALogP:	-3.4676
MLogP:	2.67
XLogP:	2.753
# Rotatable Bonds:	12
Polar Surface Area:	107.22
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	23

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