NPASS Natural Product

Natural Product: NPC280653

Natural Product ID:	NPC280653
Common Name:	Lespeflorin G10
IUPAC Name:	(6aR,11aR)-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Synonyms:	Lespeflorin G10
Molecular Formula:	C21H22O4
Standard InCHIKey:	ZEHIHNBSUKPKMF-PXNSSMCTSA-N
Standard InCHI:	InChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3/t17-,20-/m0/s1
Canonical SMILES:	CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C)COc1c3ccc(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
NPO13293	Lespedeza floribunda	Species	Fabaceae	Eukaryota	roots			PMID[19132934]
NPO13293	Lespedeza floribunda	Species	Fabaceae	Eukaryota	Root			PMID[19132934]

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	=	1440	nM	19132934

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 NPC280653 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	236
0.1-0.2	1052
0.2-0.3	2097
0.3-0.4	5552
0.4-0.5	8014
0.5-0.6	2455
0.6-0.7	4999
0.7-0.8	4987
0.8-0.85	1134
0.85-0.9	246
0.9-0.95	63
0.95-1	54

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC228369
1.0	High Similarity	NPC164574
1.0	High Similarity	NPC476166
1.0	High Similarity	NPC17343
1.0	High Similarity	NPC118114
1.0	High Similarity	NPC129784
1.0	High Similarity	NPC12875
1.0	High Similarity	NPC196765
1.0	High Similarity	NPC206224
1.0	High Similarity	NPC236014
1.0	High Similarity	NPC300875
1.0	High Similarity	NPC129106
1.0	High Similarity	NPC268917
1.0	High Similarity	NPC150011
1.0	High Similarity	NPC207892
0.992	High Similarity	NPC13005
0.9919	High Similarity	NPC27187
0.9919	High Similarity	NPC470225
0.984	High Similarity	NPC181497
0.984	High Similarity	NPC271945
0.9764	High Similarity	NPC296915
0.9764	High Similarity	NPC225696
0.9764	High Similarity	NPC223008
0.9764	High Similarity	NPC198154
0.9764	High Similarity	NPC115335
0.9764	High Similarity	NPC97834
0.9758	High Similarity	NPC47283
0.9758	High Similarity	NPC39064
0.9758	High Similarity	NPC38664
0.9758	High Similarity	NPC53986
0.9685	High Similarity	NPC85435
0.968	High Similarity	NPC93962
0.9609	High Similarity	NPC117048
0.9609	High Similarity	NPC124085
0.96	High Similarity	NPC274717
0.9597	High Similarity	NPC26879
0.9597	High Similarity	NPC262573
0.9597	High Similarity	NPC230479
0.9597	High Similarity	NPC283049
0.9597	High Similarity	NPC471215
0.9597	High Similarity	NPC50315
0.9538	High Similarity	NPC474687
0.9528	High Similarity	NPC211413
0.9528	High Similarity	NPC68205
0.9528	High Similarity	NPC118683
0.9528	High Similarity	NPC244888
0.9528	High Similarity	NPC164804
0.9528	High Similarity	NPC293203
0.9528	High Similarity	NPC162801
0.9516	High Similarity	NPC285040
0.9516	High Similarity	NPC103420
0.9516	High Similarity	NPC17809
0.9516	High Similarity	NPC188022
0.9516	High Similarity	NPC102540
0.9466	High Similarity	NPC475836
0.9462	High Similarity	NPC20829
0.9462	High Similarity	NPC3049
0.9462	High Similarity	NPC18189
0.9462	High Similarity	NPC262585
0.944	High Similarity	NPC276212
0.9435	High Similarity	NPC256015
0.9435	High Similarity	NPC246648
0.9435	High Similarity	NPC197351
0.9435	High Similarity	NPC106914
0.9435	High Similarity	NPC86502
0.9435	High Similarity	NPC294156
0.9435	High Similarity	NPC134195
0.938	High Similarity	NPC77196
0.9375	High Similarity	NPC103799
0.936	High Similarity	NPC81641
0.9355	High Similarity	NPC76465
0.9355	High Similarity	NPC38761
0.9323	High Similarity	NPC5155
0.9308	High Similarity	NPC473107
0.9274	High Similarity	NPC150026
0.9274	High Similarity	NPC36016
0.9274	High Similarity	NPC100099
0.9237	High Similarity	NPC125579
0.9231	High Similarity	NPC92805
0.9219	High Similarity	NPC134360
0.9213	High Similarity	NPC149796
0.9194	High Similarity	NPC193364
0.9194	High Similarity	NPC54972
0.9167	High Similarity	NPC471522
0.9141	High Similarity	NPC87224
0.9141	High Similarity	NPC222572
0.9118	High Similarity	NPC12641
0.9118	High Similarity	NPC280092
0.9118	High Similarity	NPC93323
0.9118	High Similarity	NPC45257
0.9104	High Similarity	NPC184797
0.9104	High Similarity	NPC27495
0.9104	High Similarity	NPC309124
0.9098	High Similarity	NPC470307
0.9098	High Similarity	NPC470308
0.9098	High Similarity	NPC477938
0.9091	High Similarity	NPC473413
0.9084	High Similarity	NPC215037
0.9051	High Similarity	NPC469557
0.9044	High Similarity	NPC85264
0.9044	High Similarity	NPC102044
0.9044	High Similarity	NPC47633
0.9037	High Similarity	NPC87725
0.9037	High Similarity	NPC263261
0.9032	High Similarity	NPC93398
0.9032	High Similarity	NPC8283
0.9032	High Similarity	NPC258979
0.903	High Similarity	NPC236306
0.903	High Similarity	NPC32630
0.903	High Similarity	NPC473739
0.903	High Similarity	NPC232164
0.903	High Similarity	NPC260741
0.903	High Similarity	NPC70682
0.9023	High Similarity	NPC141717
0.9015	High Similarity	NPC476617
0.9015	High Similarity	NPC476616
0.9015	High Similarity	NPC476615
0.8978	High Similarity	NPC63879
0.8971	High Similarity	NPC107161
0.8952	High Similarity	NPC172253
0.8952	High Similarity	NPC59561
0.8947	High Similarity	NPC11727
0.8947	High Similarity	NPC15109
0.8939	High Similarity	NPC11060
0.8921	High Similarity	NPC16269
0.8921	High Similarity	NPC21776
0.8906	High Similarity	NPC167571
0.8906	High Similarity	NPC207179
0.8906	High Similarity	NPC278552
0.8897	High Similarity	NPC100482
0.8897	High Similarity	NPC35216
0.8897	High Similarity	NPC277331
0.8897	High Similarity	NPC265075
0.8897	High Similarity	NPC247291
0.8889	High Similarity	NPC476633
0.8889	High Similarity	NPC471388
0.8881	High Similarity	NPC234952
0.8881	High Similarity	NPC270456
0.8881	High Similarity	NPC126101
0.8881	High Similarity	NPC78047
0.8881	High Similarity	NPC248727
0.8881	High Similarity	NPC173660
0.8881	High Similarity	NPC162659
0.8881	High Similarity	NPC265433
0.8881	High Similarity	NPC470802
0.8871	High Similarity	NPC131118
0.8864	High Similarity	NPC472798
0.8849	High Similarity	NPC260397
0.8841	High Similarity	NPC475492
0.8841	High Similarity	NPC473108
0.8832	High Similarity	NPC2613
0.8832	High Similarity	NPC475891
0.8832	High Similarity	NPC204347
0.8832	High Similarity	NPC59841
0.8828	High Similarity	NPC159132
0.8824	High Similarity	NPC160283
0.8824	High Similarity	NPC259519
0.8824	High Similarity	NPC254759
0.8824	High Similarity	NPC174787
0.8824	High Similarity	NPC182509
0.8824	High Similarity	NPC213607
0.8806	High Similarity	NPC94750
0.8806	High Similarity	NPC195022
0.8806	High Similarity	NPC474206
0.8806	High Similarity	NPC112246
0.8806	High Similarity	NPC112939
0.8806	High Similarity	NPC151224
0.8806	High Similarity	NPC121812
0.8806	High Similarity	NPC470356
0.8806	High Similarity	NPC61946
0.88	High Similarity	NPC295259
0.8797	High Similarity	NPC177712
0.8797	High Similarity	NPC26394
0.8797	High Similarity	NPC24913
0.8788	High Similarity	NPC472590
0.8788	High Similarity	NPC160623
0.8786	High Similarity	NPC101376
0.8779	High Similarity	NPC472795
0.8779	High Similarity	NPC472796
0.8779	High Similarity	NPC472797
0.8777	High Similarity	NPC181615
0.8777	High Similarity	NPC108994
0.8777	High Similarity	NPC106126
0.8777	High Similarity	NPC180953
0.8769	High Similarity	NPC473134
0.8759	High Similarity	NPC108674
0.8759	High Similarity	NPC471389
0.875	High Similarity	NPC127218
0.875	High Similarity	NPC474160
0.875	High Similarity	NPC319647
0.875	High Similarity	NPC25966
0.875	High Similarity	NPC292882
0.875	High Similarity	NPC245207
0.8741	High Similarity	NPC29799
0.8741	High Similarity	NPC209985
0.8741	High Similarity	NPC156502
0.8741	High Similarity	NPC306441
0.8741	High Similarity	NPC16435
0.8741	High Similarity	NPC474639
0.8741	High Similarity	NPC227503

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC280653 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	843
0.2-0.3	1288
0.3-0.4	2534
0.4-0.5	2140
0.5-0.6	1117
0.6-0.7	748
0.7-0.8	237
0.8-0.85	14
0.85-0.9	5
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9449	High Similarity	NPD4907	Clinical (unspecified phase)
0.9291	High Similarity	NPD4908	Phase 1
0.9194	High Similarity	NPD1610	Phase 2
0.8769	High Similarity	NPD2861	Phase 2
0.872	High Similarity	NPD1548	Phase 1
0.8636	High Similarity	NPD4625	Phase 3
0.8582	High Similarity	NPD1612	Clinical (unspecified phase)
0.8582	High Similarity	NPD1613	Approved
0.8462	Intermediate Similarity	NPD4749	Approved
0.8433	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8346	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8248	Intermediate Similarity	NPD5124	Phase 1
0.8248	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD3027	Phase 3
0.8099	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8029	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7212	Phase 2
0.8	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7213	Phase 3
0.7987	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD7447	Phase 1
0.7943	Intermediate Similarity	NPD5588	Approved
0.7917	Intermediate Similarity	NPD7466	Approved
0.7914	Intermediate Similarity	NPD4060	Phase 1
0.791	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD1549	Phase 2
0.7895	Intermediate Similarity	NPD422	Phase 1
0.7872	Intermediate Similarity	NPD4536	Approved
0.7872	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD4538	Approved
0.7868	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD8651	Approved
0.7808	Intermediate Similarity	NPD5058	Phase 3
0.78	Intermediate Similarity	NPD4380	Phase 2
0.7769	Intermediate Similarity	NPD6671	Approved
0.7762	Intermediate Similarity	NPD6099	Approved
0.7762	Intermediate Similarity	NPD6100	Approved
0.7761	Intermediate Similarity	NPD1091	Approved
0.7727	Intermediate Similarity	NPD7075	Discontinued
0.7721	Intermediate Similarity	NPD6696	Suspended
0.7708	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD6002	Phase 3
0.7708	Intermediate Similarity	NPD6004	Phase 3
0.7708	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD6005	Phase 3
0.7697	Intermediate Similarity	NPD1934	Approved
0.7692	Intermediate Similarity	NPD5960	Phase 3
0.7671	Intermediate Similarity	NPD3892	Phase 2
0.7671	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD3750	Approved
0.7662	Intermediate Similarity	NPD7768	Phase 2
0.7647	Intermediate Similarity	NPD7819	Suspended
0.7647	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD7229	Phase 3
0.7639	Intermediate Similarity	NPD2796	Approved
0.7632	Intermediate Similarity	NPD7411	Suspended
0.7628	Intermediate Similarity	NPD5494	Approved
0.7619	Intermediate Similarity	NPD968	Approved
0.7606	Intermediate Similarity	NPD6355	Discontinued
0.7603	Intermediate Similarity	NPD1652	Phase 2
0.7584	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD37	Approved
0.7581	Intermediate Similarity	NPD940	Approved
0.7581	Intermediate Similarity	NPD846	Approved
0.758	Intermediate Similarity	NPD6959	Discontinued
0.7569	Intermediate Similarity	NPD1510	Phase 2
0.7569	Intermediate Similarity	NPD7033	Discontinued
0.7564	Intermediate Similarity	NPD6234	Discontinued
0.7548	Intermediate Similarity	NPD4966	Approved
0.7548	Intermediate Similarity	NPD4967	Phase 2
0.7548	Intermediate Similarity	NPD4965	Approved
0.7536	Intermediate Similarity	NPD2797	Approved
0.7534	Intermediate Similarity	NPD2424	Discontinued
0.7518	Intermediate Similarity	NPD6583	Phase 3
0.7518	Intermediate Similarity	NPD5327	Phase 3
0.7518	Intermediate Similarity	NPD6582	Phase 2
0.75	Intermediate Similarity	NPD7157	Approved
0.75	Intermediate Similarity	NPD2684	Approved
0.75	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6559	Discontinued
0.7483	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2800	Approved
0.7483	Intermediate Similarity	NPD5735	Approved
0.7483	Intermediate Similarity	NPD6674	Discontinued
0.7482	Intermediate Similarity	NPD6584	Phase 3
0.745	Intermediate Similarity	NPD6666	Approved
0.745	Intermediate Similarity	NPD6667	Approved
0.7442	Intermediate Similarity	NPD4750	Phase 3
0.7438	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD4097	Suspended
0.7429	Intermediate Similarity	NPD3018	Phase 2
0.7422	Intermediate Similarity	NPD290	Approved
0.7419	Intermediate Similarity	NPD3020	Approved
0.7413	Intermediate Similarity	NPD4140	Approved
0.7413	Intermediate Similarity	NPD1240	Approved
0.7413	Intermediate Similarity	NPD2238	Phase 2
0.7407	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD5844	Phase 1
0.7405	Intermediate Similarity	NPD5535	Approved
0.7405	Intermediate Similarity	NPD7843	Approved
0.74	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD7041	Phase 2
0.7394	Intermediate Similarity	NPD6798	Discontinued
0.7394	Intermediate Similarity	NPD3268	Approved
0.7379	Intermediate Similarity	NPD2200	Suspended
0.7379	Intermediate Similarity	NPD7097	Phase 1
0.7358	Intermediate Similarity	NPD7199	Phase 2
0.7357	Intermediate Similarity	NPD3691	Phase 2
0.7357	Intermediate Similarity	NPD3690	Phase 2
0.7355	Intermediate Similarity	NPD6801	Discontinued
0.7353	Intermediate Similarity	NPD5125	Phase 3
0.7353	Intermediate Similarity	NPD5126	Approved
0.7351	Intermediate Similarity	NPD2533	Approved
0.7351	Intermediate Similarity	NPD2532	Approved
0.7351	Intermediate Similarity	NPD2534	Approved
0.7348	Intermediate Similarity	NPD5283	Phase 1
0.7347	Intermediate Similarity	NPD5762	Approved
0.7347	Intermediate Similarity	NPD5763	Approved
0.7346	Intermediate Similarity	NPD7228	Approved
0.7333	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7741	Discontinued
0.7329	Intermediate Similarity	NPD3748	Approved
0.7329	Intermediate Similarity	NPD6166	Phase 2
0.7329	Intermediate Similarity	NPD3846	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD3882	Suspended
0.732	Intermediate Similarity	NPD1653	Approved
0.7315	Intermediate Similarity	NPD4535	Phase 3
0.7313	Intermediate Similarity	NPD7340	Approved
0.731	Intermediate Similarity	NPD6353	Approved
0.731	Intermediate Similarity	NPD2157	Approved
0.731	Intermediate Similarity	NPD1607	Approved
0.7308	Intermediate Similarity	NPD2801	Approved
0.7308	Intermediate Similarity	NPD8455	Phase 2
0.7297	Intermediate Similarity	NPD7037	Approved
0.729	Intermediate Similarity	NPD6072	Discontinued
0.7285	Intermediate Similarity	NPD1511	Approved
0.7279	Intermediate Similarity	NPD2935	Discontinued
0.7279	Intermediate Similarity	NPD1551	Phase 2
0.7278	Intermediate Similarity	NPD3749	Approved
0.7267	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD2982	Phase 2
0.7266	Intermediate Similarity	NPD2983	Phase 2
0.7239	Intermediate Similarity	NPD3818	Discontinued
0.7226	Intermediate Similarity	NPD5846	Approved
0.7226	Intermediate Similarity	NPD4626	Approved
0.7226	Intermediate Similarity	NPD6516	Phase 2
0.7222	Intermediate Similarity	NPD1242	Phase 1
0.7222	Intermediate Similarity	NPD6233	Phase 2
0.7218	Intermediate Similarity	NPD1398	Phase 1
0.7214	Intermediate Similarity	NPD3225	Approved
0.7211	Intermediate Similarity	NPD2799	Discontinued
0.7211	Intermediate Similarity	NPD4108	Discontinued
0.72	Intermediate Similarity	NPD6331	Phase 2
0.72	Intermediate Similarity	NPD4628	Phase 3
0.7197	Intermediate Similarity	NPD5929	Approved
0.7194	Intermediate Similarity	NPD1608	Approved
0.7194	Intermediate Similarity	NPD2231	Phase 2
0.7194	Intermediate Similarity	NPD2981	Phase 2
0.7194	Intermediate Similarity	NPD2235	Phase 2
0.719	Intermediate Similarity	NPD1512	Approved
0.7181	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD2860	Approved
0.7177	Intermediate Similarity	NPD2859	Approved
0.7176	Intermediate Similarity	NPD5451	Approved
0.7174	Intermediate Similarity	NPD3496	Discontinued
0.7172	Intermediate Similarity	NPD3620	Phase 2
0.7172	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD6799	Approved
0.7163	Intermediate Similarity	NPD3094	Phase 2
0.7162	Intermediate Similarity	NPD4477	Approved
0.7162	Intermediate Similarity	NPD4476	Approved
0.7161	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD3443	Approved
0.7153	Intermediate Similarity	NPD3444	Approved
0.7153	Intermediate Similarity	NPD5691	Approved
0.7153	Intermediate Similarity	NPD3445	Approved
0.7152	Intermediate Similarity	NPD7074	Phase 3
0.7143	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7119	Phase 2
0.7143	Intermediate Similarity	NPD920	Approved
0.7143	Intermediate Similarity	NPD3685	Discontinued
0.7143	Intermediate Similarity	NPD821	Approved
0.7124	Intermediate Similarity	NPD7020	Approved
0.7124	Intermediate Similarity	NPD7019	Approved
0.7122	Intermediate Similarity	NPD3705	Approved
0.7122	Intermediate Similarity	NPD1611	Approved
0.7115	Intermediate Similarity	NPD6599	Discontinued
0.7114	Intermediate Similarity	NPD7030	Discontinued
0.7114	Intermediate Similarity	NPD2029	Clinical (unspecified phase)

Structure

CID280653 OpenBabel06191716092D 25 28 0 0 1 0 0 0 0 0999 V2000 2.6807 3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -1.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -1.4563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5215 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -0.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8409 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 0.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -1.4564 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 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 10 1 6 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 14 1 6 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25242998
ChEMBL	CHEMBL550775
ZINC

Physicochemical Properties

Molecular Weight:	338.15
ALogP:	0.9457
MLogP:	3.33
XLogP:	3.377
# Rotatable Bonds:	7
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

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