NPASS Natural Product

Natural Product: NPC13005

Natural Product ID:	NPC13005
Common Name:	Lespecyrtin E6
IUPAC Name:	(6aR,11aR)-2-(3-hydroxy-3-methylbutyl)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Synonyms:	Lespecyrtin E6
Molecular Formula:	C25H30O5
Standard InCHIKey:	VTLAWTXYJBLWSZ-CYFREDJKSA-N
Standard InCHI:	InChI=1S/C25H30O5/c1-14(2)5-6-17-20(26)8-7-16-19-13-29-22-12-21(27)15(9-10-25(3,4)28)11-18(22)24(19)30-23(16)17/h5,7-8,11-12,19,24,26-28H,6,9-10,13H2,1-4H3/t19-,24-/m0/s1
Canonical SMILES:	CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1cc(CCC(O)(C)C)c(c2)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
NPO10080	Teucrium betonicum	Species	Lamiaceae	Eukaryota				UNPD*

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	=	3400	nM	19102656

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 NPC13005 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	243
0.1-0.2	1065
0.2-0.3	2119
0.3-0.4	5457
0.4-0.5	8034
0.5-0.6	2503
0.6-0.7	5141
0.7-0.8	4895
0.8-0.85	1096
0.85-0.9	237
0.9-0.95	45
0.95-1	54

Similarity Score	Similarity Level	Natural Product ID
0.992	High Similarity	NPC236014
0.992	High Similarity	NPC228369
0.992	High Similarity	NPC118114
0.992	High Similarity	NPC268917
0.992	High Similarity	NPC196765
0.992	High Similarity	NPC150011
0.992	High Similarity	NPC12875
0.992	High Similarity	NPC280653
0.992	High Similarity	NPC206224
0.992	High Similarity	NPC17343
0.992	High Similarity	NPC129784
0.992	High Similarity	NPC476166
0.992	High Similarity	NPC129106
0.992	High Similarity	NPC300875
0.992	High Similarity	NPC164574
0.992	High Similarity	NPC207892
0.9843	High Similarity	NPC223008
0.9843	High Similarity	NPC198154
0.9843	High Similarity	NPC225696
0.9843	High Similarity	NPC97834
0.9843	High Similarity	NPC296915
0.9843	High Similarity	NPC115335
0.984	High Similarity	NPC470225
0.984	High Similarity	NPC27187
0.9764	High Similarity	NPC85435
0.9762	High Similarity	NPC181497
0.9762	High Similarity	NPC271945
0.9688	High Similarity	NPC124085
0.9688	High Similarity	NPC117048
0.968	High Similarity	NPC39064
0.968	High Similarity	NPC47283
0.968	High Similarity	NPC38664
0.968	High Similarity	NPC53986
0.9615	High Similarity	NPC474687
0.9606	High Similarity	NPC162801
0.9606	High Similarity	NPC293203
0.9606	High Similarity	NPC164804
0.9606	High Similarity	NPC118683
0.9606	High Similarity	NPC211413
0.9606	High Similarity	NPC244888
0.9606	High Similarity	NPC68205
0.9603	High Similarity	NPC93962
0.9542	High Similarity	NPC475836
0.9538	High Similarity	NPC18189
0.9538	High Similarity	NPC3049
0.9538	High Similarity	NPC262585
0.9538	High Similarity	NPC20829
0.9524	High Similarity	NPC274717
0.952	High Similarity	NPC471215
0.952	High Similarity	NPC283049
0.952	High Similarity	NPC230479
0.952	High Similarity	NPC50315
0.952	High Similarity	NPC262573
0.952	High Similarity	NPC26879
0.9457	High Similarity	NPC77196
0.944	High Similarity	NPC103420
0.944	High Similarity	NPC285040
0.944	High Similarity	NPC188022
0.944	High Similarity	NPC102540
0.944	High Similarity	NPC17809
0.9398	High Similarity	NPC5155
0.9365	High Similarity	NPC276212
0.936	High Similarity	NPC294156
0.936	High Similarity	NPC86502
0.936	High Similarity	NPC106914
0.936	High Similarity	NPC256015
0.936	High Similarity	NPC134195
0.936	High Similarity	NPC197351
0.936	High Similarity	NPC246648
0.9308	High Similarity	NPC92805
0.9302	High Similarity	NPC103799
0.9297	High Similarity	NPC134360
0.9291	High Similarity	NPC149796
0.9286	High Similarity	NPC81641
0.928	High Similarity	NPC76465
0.928	High Similarity	NPC38761
0.9237	High Similarity	NPC473107
0.9219	High Similarity	NPC222572
0.9219	High Similarity	NPC87224
0.92	High Similarity	NPC36016
0.92	High Similarity	NPC100099
0.92	High Similarity	NPC150026
0.9167	High Similarity	NPC125579
0.916	High Similarity	NPC215037
0.9124	High Similarity	NPC469557
0.912	High Similarity	NPC193364
0.912	High Similarity	NPC54972
0.9098	High Similarity	NPC471522
0.9051	High Similarity	NPC45257
0.9051	High Similarity	NPC93323
0.9051	High Similarity	NPC12641
0.9051	High Similarity	NPC280092
0.9037	High Similarity	NPC27495
0.9037	High Similarity	NPC309124
0.9037	High Similarity	NPC184797
0.903	High Similarity	NPC470307
0.903	High Similarity	NPC477938
0.903	High Similarity	NPC470308
0.9023	High Similarity	NPC473413
0.8993	High Similarity	NPC16269
0.8993	High Similarity	NPC21776
0.8978	High Similarity	NPC102044
0.8978	High Similarity	NPC85264
0.8978	High Similarity	NPC47633
0.8971	High Similarity	NPC263261
0.8971	High Similarity	NPC87725
0.8963	High Similarity	NPC260741
0.8963	High Similarity	NPC473739
0.8963	High Similarity	NPC232164
0.8963	High Similarity	NPC32630
0.8963	High Similarity	NPC70682
0.8963	High Similarity	NPC236306
0.896	High Similarity	NPC93398
0.896	High Similarity	NPC258979
0.896	High Similarity	NPC8283
0.8955	High Similarity	NPC126101
0.8955	High Similarity	NPC141717
0.8947	High Similarity	NPC476616
0.8947	High Similarity	NPC476615
0.8947	High Similarity	NPC476617
0.8939	High Similarity	NPC472798
0.8913	High Similarity	NPC63879
0.8913	High Similarity	NPC475492
0.8906	High Similarity	NPC159132
0.8905	High Similarity	NPC2613
0.8905	High Similarity	NPC475891
0.8905	High Similarity	NPC107161
0.8905	High Similarity	NPC59841
0.8905	High Similarity	NPC204347
0.8881	High Similarity	NPC15109
0.8881	High Similarity	NPC11727
0.8881	High Similarity	NPC151224
0.888	High Similarity	NPC59561
0.888	High Similarity	NPC172253
0.8872	High Similarity	NPC11060
0.8864	High Similarity	NPC472590
0.8864	High Similarity	NPC160623
0.8857	High Similarity	NPC101376
0.8855	High Similarity	NPC472795
0.8855	High Similarity	NPC472796
0.8855	High Similarity	NPC472797
0.8846	High Similarity	NPC473134
0.8837	High Similarity	NPC167571
0.8837	High Similarity	NPC278552
0.8837	High Similarity	NPC207179
0.8832	High Similarity	NPC100482
0.8832	High Similarity	NPC35216
0.8832	High Similarity	NPC277331
0.8832	High Similarity	NPC265075
0.8832	High Similarity	NPC247291
0.8828	High Similarity	NPC474160
0.8824	High Similarity	NPC471388
0.8819	High Similarity	NPC476633
0.8815	High Similarity	NPC162659
0.8815	High Similarity	NPC227503
0.8815	High Similarity	NPC248727
0.8815	High Similarity	NPC327735
0.8815	High Similarity	NPC470802
0.8815	High Similarity	NPC173660
0.8815	High Similarity	NPC474639
0.8815	High Similarity	NPC78047
0.8815	High Similarity	NPC230734
0.8815	High Similarity	NPC265433
0.8815	High Similarity	NPC270456
0.8815	High Similarity	NPC234952
0.8815	High Similarity	NPC472800
0.88	High Similarity	NPC131118
0.8786	High Similarity	NPC260397
0.8779	High Similarity	NPC38604
0.8779	High Similarity	NPC211179
0.8777	High Similarity	NPC473108
0.8768	High Similarity	NPC472353
0.8759	High Similarity	NPC254759
0.8759	High Similarity	NPC160283
0.8759	High Similarity	NPC182509
0.8759	High Similarity	NPC259519
0.8759	High Similarity	NPC174787
0.8759	High Similarity	NPC213607
0.8741	High Similarity	NPC474206
0.8741	High Similarity	NPC112939
0.8741	High Similarity	NPC121812
0.8741	High Similarity	NPC61946
0.8741	High Similarity	NPC195022
0.8741	High Similarity	NPC164787
0.8741	High Similarity	NPC470356
0.8741	High Similarity	NPC94750
0.8741	High Similarity	NPC112246
0.8731	High Similarity	NPC469610
0.8731	High Similarity	NPC177712
0.8731	High Similarity	NPC24913
0.8731	High Similarity	NPC26394
0.873	High Similarity	NPC295259
0.8714	High Similarity	NPC108994
0.8714	High Similarity	NPC180953
0.8714	High Similarity	NPC106126
0.8714	High Similarity	NPC181615
0.8712	High Similarity	NPC16577
0.8712	High Similarity	NPC96719
0.8712	High Similarity	NPC222108
0.8705	High Similarity	NPC184607

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC13005 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	842
0.2-0.3	1321
0.3-0.4	2504
0.4-0.5	2151
0.5-0.6	1124
0.6-0.7	745
0.7-0.8	218
0.8-0.85	8
0.85-0.9	7
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9375	High Similarity	NPD4907	Clinical (unspecified phase)
0.9219	High Similarity	NPD4908	Phase 1
0.912	High Similarity	NPD1610	Phase 2
0.8712	High Similarity	NPD4625	Phase 3
0.8702	High Similarity	NPD2861	Phase 2
0.8651	High Similarity	NPD1548	Phase 1
0.8538	High Similarity	NPD4749	Approved
0.8519	High Similarity	NPD1612	Clinical (unspecified phase)
0.8519	High Similarity	NPD1613	Approved
0.8507	High Similarity	NPD6410	Clinical (unspecified phase)
0.8358	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD5124	Phase 1
0.8321	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8162	Intermediate Similarity	NPD3027	Phase 3
0.8042	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD7466	Approved
0.7971	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD7213	Phase 3
0.7945	Intermediate Similarity	NPD7212	Phase 2
0.7933	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD7447	Phase 1
0.7887	Intermediate Similarity	NPD5588	Approved
0.7877	Intermediate Similarity	NPD5058	Phase 3
0.7857	Intermediate Similarity	NPD4060	Phase 1
0.7852	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD1549	Phase 2
0.7846	Intermediate Similarity	NPD6671	Approved
0.7836	Intermediate Similarity	NPD422	Phase 1
0.7832	Intermediate Similarity	NPD6099	Approved
0.7832	Intermediate Similarity	NPD6100	Approved
0.7817	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD4536	Approved
0.7817	Intermediate Similarity	NPD4538	Approved
0.781	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD6696	Suspended
0.7794	Intermediate Similarity	NPD8651	Approved
0.7748	Intermediate Similarity	NPD4380	Phase 2
0.774	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7704	Intermediate Similarity	NPD1091	Approved
0.7677	Intermediate Similarity	NPD7075	Discontinued
0.7655	Intermediate Similarity	NPD6005	Phase 3
0.7655	Intermediate Similarity	NPD6002	Phase 3
0.7655	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD6004	Phase 3
0.7655	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1934	Approved
0.7639	Intermediate Similarity	NPD7033	Discontinued
0.7639	Intermediate Similarity	NPD5960	Phase 3
0.7619	Intermediate Similarity	NPD3750	Approved
0.7619	Intermediate Similarity	NPD3892	Phase 2
0.7613	Intermediate Similarity	NPD7768	Phase 2
0.7603	Intermediate Similarity	NPD2424	Discontinued
0.7597	Intermediate Similarity	NPD7819	Suspended
0.7597	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD7229	Phase 3
0.7586	Intermediate Similarity	NPD2796	Approved
0.7582	Intermediate Similarity	NPD7411	Suspended
0.758	Intermediate Similarity	NPD5494	Approved
0.7559	Intermediate Similarity	NPD968	Approved
0.7552	Intermediate Similarity	NPD6355	Discontinued
0.7551	Intermediate Similarity	NPD1652	Phase 2
0.7533	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6959	Discontinued
0.7532	Intermediate Similarity	NPD37	Approved
0.752	Intermediate Similarity	NPD846	Approved
0.752	Intermediate Similarity	NPD940	Approved
0.7517	Intermediate Similarity	NPD1510	Phase 2
0.7516	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.7483	Intermediate Similarity	NPD2238	Phase 2
0.7482	Intermediate Similarity	NPD2797	Approved
0.7464	Intermediate Similarity	NPD6582	Phase 2
0.7464	Intermediate Similarity	NPD6583	Phase 3
0.7464	Intermediate Similarity	NPD5327	Phase 3
0.7452	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD7097	Phase 1
0.7444	Intermediate Similarity	NPD7157	Approved
0.7442	Intermediate Similarity	NPD2684	Approved
0.7439	Intermediate Similarity	NPD6559	Discontinued
0.7432	Intermediate Similarity	NPD6674	Discontinued
0.7432	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD2800	Approved
0.7431	Intermediate Similarity	NPD5735	Approved
0.7429	Intermediate Similarity	NPD6584	Phase 3
0.7407	Intermediate Similarity	NPD7741	Discontinued
0.74	Intermediate Similarity	NPD6666	Approved
0.74	Intermediate Similarity	NPD6667	Approved
0.7391	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD7340	Approved
0.7385	Intermediate Similarity	NPD4750	Phase 3
0.7379	Intermediate Similarity	NPD4097	Suspended
0.7379	Intermediate Similarity	NPD6353	Approved
0.7376	Intermediate Similarity	NPD3018	Phase 2
0.7364	Intermediate Similarity	NPD290	Approved
0.7362	Intermediate Similarity	NPD5844	Phase 1
0.7362	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD4140	Approved
0.7361	Intermediate Similarity	NPD1240	Approved
0.736	Intermediate Similarity	NPD3020	Approved
0.7355	Intermediate Similarity	NPD6072	Discontinued
0.7351	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7041	Phase 2
0.7348	Intermediate Similarity	NPD5535	Approved
0.7348	Intermediate Similarity	NPD7843	Approved
0.7343	Intermediate Similarity	NPD3268	Approved
0.7343	Intermediate Similarity	NPD6798	Discontinued
0.7342	Intermediate Similarity	NPD3749	Approved
0.7329	Intermediate Similarity	NPD2200	Suspended
0.7312	Intermediate Similarity	NPD7199	Phase 2
0.7308	Intermediate Similarity	NPD6801	Discontinued
0.7305	Intermediate Similarity	NPD3690	Phase 2
0.7305	Intermediate Similarity	NPD3691	Phase 2
0.7303	Intermediate Similarity	NPD2533	Approved
0.7303	Intermediate Similarity	NPD2532	Approved
0.7303	Intermediate Similarity	NPD2534	Approved
0.7301	Intermediate Similarity	NPD7228	Approved
0.7299	Intermediate Similarity	NPD5126	Approved
0.7299	Intermediate Similarity	NPD5125	Phase 3
0.7297	Intermediate Similarity	NPD5762	Approved
0.7297	Intermediate Similarity	NPD5763	Approved
0.7293	Intermediate Similarity	NPD1398	Phase 1
0.7293	Intermediate Similarity	NPD5283	Phase 1
0.7289	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD6166	Phase 2
0.7279	Intermediate Similarity	NPD3748	Approved
0.7279	Intermediate Similarity	NPD3846	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3882	Suspended
0.7273	Intermediate Similarity	NPD1653	Approved
0.7267	Intermediate Similarity	NPD4535	Phase 3
0.7261	Intermediate Similarity	NPD8455	Phase 2
0.7261	Intermediate Similarity	NPD5929	Approved
0.7261	Intermediate Similarity	NPD2801	Approved
0.726	Intermediate Similarity	NPD1607	Approved
0.726	Intermediate Similarity	NPD2157	Approved
0.7248	Intermediate Similarity	NPD7037	Approved
0.7237	Intermediate Similarity	NPD1511	Approved
0.723	Intermediate Similarity	NPD2935	Discontinued
0.723	Intermediate Similarity	NPD1551	Phase 2
0.7222	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD2982	Phase 2
0.7214	Intermediate Similarity	NPD2983	Phase 2
0.7195	Intermediate Similarity	NPD3818	Discontinued
0.7183	Intermediate Similarity	NPD4624	Approved
0.7181	Intermediate Similarity	NPD7030	Discontinued
0.7174	Intermediate Similarity	NPD2667	Approved
0.7174	Intermediate Similarity	NPD6516	Phase 2
0.7174	Intermediate Similarity	NPD2668	Approved
0.7174	Intermediate Similarity	NPD5846	Approved
0.7174	Intermediate Similarity	NPD4626	Approved
0.7172	Intermediate Similarity	NPD6233	Phase 2
0.7165	Intermediate Similarity	NPD1242	Phase 1
0.7163	Intermediate Similarity	NPD3225	Approved
0.7162	Intermediate Similarity	NPD2799	Discontinued
0.7162	Intermediate Similarity	NPD4108	Discontinued
0.7153	Intermediate Similarity	NPD7095	Approved
0.7152	Intermediate Similarity	NPD6331	Phase 2
0.7152	Intermediate Similarity	NPD4628	Phase 3
0.7143	Intermediate Similarity	NPD2235	Phase 2
0.7143	Intermediate Similarity	NPD2231	Phase 2
0.7143	Intermediate Similarity	NPD2981	Phase 2
0.7143	Intermediate Similarity	NPD2232	Approved
0.7143	Intermediate Similarity	NPD2233	Approved
0.7143	Intermediate Similarity	NPD1608	Approved
0.7143	Intermediate Similarity	NPD2230	Approved
0.7143	Intermediate Similarity	NPD1512	Approved
0.7133	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD6799	Approved
0.7123	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD3620	Phase 2
0.7122	Intermediate Similarity	NPD3496	Discontinued
0.7121	Intermediate Similarity	NPD5451	Approved
0.712	Intermediate Similarity	NPD2859	Approved
0.712	Intermediate Similarity	NPD2860	Approved
0.7115	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4476	Approved
0.7114	Intermediate Similarity	NPD4477	Approved
0.7113	Intermediate Similarity	NPD3094	Phase 2
0.7108	Intermediate Similarity	NPD7074	Phase 3
0.7101	Intermediate Similarity	NPD3444	Approved
0.7101	Intermediate Similarity	NPD5691	Approved
0.7101	Intermediate Similarity	NPD3443	Approved
0.7101	Intermediate Similarity	NPD3445	Approved
0.7097	Intermediate Similarity	NPD920	Approved
0.7095	Intermediate Similarity	NPD7119	Phase 2
0.7095	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD3685	Discontinued

Structure

CID13005 OpenBabel06191715342D 30 33 0 0 1 0 0 0 0 0999 V2000 -0.6796 3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 4.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -1.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 2.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -1.4518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5137 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.4839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6362 3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 4.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.4521 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 14 1 0 0 0 0 2 14 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 14 2 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 29 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 19 13 1 1 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 18 1 1 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25208757
ChEMBL	CHEMBL560646
ZINC

Physicochemical Properties

Molecular Weight:	410.21
ALogP:	0.7555
MLogP:	3.66
XLogP:	3.838
# Rotatable Bonds:	12
Polar Surface Area:	79.15
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	30

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