NPASS Natural Product

Natural Product: NPC215037

Natural Product ID:	NPC215037
Common Name:	(3Ar,9Bs)-3A-(4-Hydroxybenzyl)-2,2-Dimethyl-4,9B-Dihydro-3Ah-[1,3]Dioxolo[4,5-C]Chromen-7-Ol
IUPAC Name:	(3aR,9bS)-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-7-ol
Synonyms:
Molecular Formula:	C19H20O5
Standard InCHIKey:	MUXMFCFRUVLKED-PKOBYXMFSA-N
Standard InCHI:	InChI=1S/C19H20O5/c1-18(2)23-17-15-8-7-14(21)9-16(15)22-11-19(17,24-18)10-12-3-5-13(20)6-4-12/h3-9,17,20-21H,10-11H2,1-2H3/t17-,19+/m0/s1
Canonical SMILES:	Oc1ccc(cc1)C[C@]12COc3c([C@@H]2OC(O1)(C)C)ccc(c3)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
NPO29935	Caesalpinia sappan	Species	Fabaceae	Eukaryota	heartwood			PMID[23127886]

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
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	50000	nM	24927053

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 NPC215037 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	230
0.1-0.2	1049
0.2-0.3	2279
0.3-0.4	6436
0.4-0.5	7079
0.5-0.6	2706
0.6-0.7	4670
0.7-0.8	5254
0.8-0.85	891
0.85-0.9	233
0.9-0.95	61
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9531	High Similarity	NPC162801
0.9449	High Similarity	NPC222572
0.9449	High Similarity	NPC87224
0.9385	High Similarity	NPC85435
0.9333	High Similarity	NPC81638
0.9313	High Similarity	NPC117048
0.9313	High Similarity	NPC124085
0.9259	High Similarity	NPC472353
0.9248	High Similarity	NPC87777
0.9248	High Similarity	NPC262328
0.9206	High Similarity	NPC76465
0.9206	High Similarity	NPC38761
0.9179	High Similarity	NPC292487
0.9173	High Similarity	NPC18189
0.9173	High Similarity	NPC262585
0.9173	High Similarity	NPC3049
0.9173	High Similarity	NPC20829
0.916	High Similarity	NPC13005
0.9147	High Similarity	NPC47283
0.9147	High Similarity	NPC39064
0.9127	High Similarity	NPC100099
0.9127	High Similarity	NPC36016
0.9104	High Similarity	NPC474687
0.9084	High Similarity	NPC12875
0.9084	High Similarity	NPC280653
0.9084	High Similarity	NPC150011
0.9084	High Similarity	NPC300875
0.9084	High Similarity	NPC236014
0.9084	High Similarity	NPC103799
0.9084	High Similarity	NPC129784
0.9084	High Similarity	NPC207892
0.9084	High Similarity	NPC118114
0.9084	High Similarity	NPC228369
0.9084	High Similarity	NPC129106
0.9084	High Similarity	NPC164574
0.9084	High Similarity	NPC476166
0.9084	High Similarity	NPC268917
0.9084	High Similarity	NPC206224
0.9084	High Similarity	NPC196765
0.9084	High Similarity	NPC17343
0.9062	High Similarity	NPC103420
0.9062	High Similarity	NPC102540
0.9062	High Similarity	NPC17809
0.9062	High Similarity	NPC188022
0.9062	High Similarity	NPC278552
0.9062	High Similarity	NPC207179
0.9062	High Similarity	NPC285040
0.9062	High Similarity	NPC167571
0.9044	High Similarity	NPC108674
0.9044	High Similarity	NPC5155
0.9044	High Similarity	NPC210192
0.9037	High Similarity	NPC475836
0.9023	High Similarity	NPC97834
0.9023	High Similarity	NPC115335
0.9023	High Similarity	NPC296915
0.9023	High Similarity	NPC223008
0.9023	High Similarity	NPC198154
0.9023	High Similarity	NPC225696
0.9008	High Similarity	NPC470225
0.9008	High Similarity	NPC474491
0.9008	High Similarity	NPC27187
0.9	High Similarity	NPC274717
0.8992	High Similarity	NPC262573
0.8992	High Similarity	NPC26879
0.8992	High Similarity	NPC276212
0.8992	High Similarity	NPC283049
0.8992	High Similarity	NPC471215
0.8992	High Similarity	NPC50315
0.8992	High Similarity	NPC230479
0.8984	High Similarity	NPC197351
0.8984	High Similarity	NPC246648
0.8984	High Similarity	NPC86502
0.8984	High Similarity	NPC134195
0.8984	High Similarity	NPC106914
0.8978	High Similarity	NPC5253
0.8978	High Similarity	NPC128337
0.8978	High Similarity	NPC139976
0.8978	High Similarity	NPC84207
0.8978	High Similarity	NPC230718
0.8978	High Similarity	NPC49542
0.8963	High Similarity	NPC134260
0.8955	High Similarity	NPC151224
0.8947	High Similarity	NPC92805
0.8939	High Similarity	NPC181497
0.8939	High Similarity	NPC271945
0.8923	High Similarity	NPC149796
0.8898	High Similarity	NPC190454
0.8898	High Similarity	NPC97432
0.8898	High Similarity	NPC54972
0.8889	High Similarity	NPC8283
0.8889	High Similarity	NPC258979
0.8889	High Similarity	NPC93398
0.8889	High Similarity	NPC227503
0.8889	High Similarity	NPC230734
0.8889	High Similarity	NPC474639
0.8857	High Similarity	NPC162193
0.8855	High Similarity	NPC53986
0.8855	High Similarity	NPC38664
0.8849	High Similarity	NPC225445
0.8837	High Similarity	NPC294156
0.8837	High Similarity	NPC256015
0.8832	High Similarity	NPC184797
0.8832	High Similarity	NPC309124
0.8832	High Similarity	NPC27495
0.8815	High Similarity	NPC121812
0.8815	High Similarity	NPC470356
0.8815	High Similarity	NPC61946
0.8815	High Similarity	NPC164787
0.8815	High Similarity	NPC474206
0.8815	High Similarity	NPC112246
0.8815	High Similarity	NPC112939
0.8815	High Similarity	NPC94750
0.881	High Similarity	NPC172253
0.881	High Similarity	NPC59561
0.8806	High Similarity	NPC294166
0.8806	High Similarity	NPC115022
0.8806	High Similarity	NPC11060
0.8797	High Similarity	NPC211413
0.8797	High Similarity	NPC164804
0.8797	High Similarity	NPC244888
0.8797	High Similarity	NPC68205
0.8797	High Similarity	NPC118683
0.8797	High Similarity	NPC121376
0.8797	High Similarity	NPC293203
0.8788	High Similarity	NPC134360
0.8788	High Similarity	NPC93962
0.8786	High Similarity	NPC42716
0.8786	High Similarity	NPC475096
0.8786	High Similarity	NPC307466
0.8786	High Similarity	NPC178014
0.8786	High Similarity	NPC226722
0.8786	High Similarity	NPC474749
0.8786	High Similarity	NPC180953
0.8786	High Similarity	NPC11422
0.8777	High Similarity	NPC116922
0.876	High Similarity	NPC474160
0.8759	High Similarity	NPC236306
0.8759	High Similarity	NPC232164
0.8759	High Similarity	NPC473739
0.875	High Similarity	NPC16435
0.875	High Similarity	NPC269091
0.875	High Similarity	NPC302701
0.875	High Similarity	NPC306441
0.875	High Similarity	NPC172818
0.875	High Similarity	NPC25695
0.8732	High Similarity	NPC166584
0.8732	High Similarity	NPC71726
0.8732	High Similarity	NPC301961
0.8731	High Similarity	NPC26080
0.8731	High Similarity	NPC303422
0.8731	High Similarity	NPC165686
0.8731	High Similarity	NPC85799
0.8723	High Similarity	NPC125755
0.8723	High Similarity	NPC99515
0.8723	High Similarity	NPC74320
0.8723	High Similarity	NPC190714
0.8723	High Similarity	NPC107120
0.8714	High Similarity	NPC469313
0.8714	High Similarity	NPC76176
0.8714	High Similarity	NPC138227
0.8714	High Similarity	NPC177597
0.8714	High Similarity	NPC168579
0.8705	High Similarity	NPC189115
0.8705	High Similarity	NPC475084
0.8705	High Similarity	NPC174522
0.8705	High Similarity	NPC41782
0.8705	High Similarity	NPC107161
0.8686	High Similarity	NPC474282
0.8686	High Similarity	NPC107551
0.8686	High Similarity	NPC211549
0.8686	High Similarity	NPC176051
0.8686	High Similarity	NPC102904
0.8686	High Similarity	NPC326797
0.8686	High Similarity	NPC103976
0.8676	High Similarity	NPC195022
0.8676	High Similarity	NPC79957
0.8676	High Similarity	NPC260898
0.8676	High Similarity	NPC238243
0.8676	High Similarity	NPC234333
0.8676	High Similarity	NPC47398
0.8676	High Similarity	NPC473413
0.8667	High Similarity	NPC112237
0.8667	High Similarity	NPC58585
0.8667	High Similarity	NPC263064
0.8667	High Similarity	NPC77196
0.8662	High Similarity	NPC473480
0.8662	High Similarity	NPC39657
0.8662	High Similarity	NPC227902
0.8662	High Similarity	NPC15538
0.8661	High Similarity	NPC295259
0.8657	High Similarity	NPC475067
0.8652	High Similarity	NPC277867
0.8652	High Similarity	NPC161700
0.8652	High Similarity	NPC469557
0.8647	High Similarity	NPC218003
0.8643	High Similarity	NPC473044
0.8643	High Similarity	NPC37793
0.8633	High Similarity	NPC469661
0.8633	High Similarity	NPC247291
0.863	High Similarity	NPC159922

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC215037 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	833
0.2-0.3	1389
0.3-0.4	2676
0.4-0.5	2020
0.5-0.6	1111
0.6-0.7	713
0.7-0.8	174
0.8-0.85	11
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8712	High Similarity	NPD4908	Phase 1
0.8605	High Similarity	NPD1610	Phase 2
0.8593	High Similarity	NPD1612	Clinical (unspecified phase)
0.8593	High Similarity	NPD1613	Approved
0.8583	High Similarity	NPD1548	Phase 1
0.8582	High Similarity	NPD4907	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD1091	Approved
0.8433	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8358	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD3027	Phase 3
0.8222	Intermediate Similarity	NPD2861	Phase 2
0.8194	Intermediate Similarity	NPD5058	Phase 3
0.8102	Intermediate Similarity	NPD4625	Phase 3
0.806	Intermediate Similarity	NPD4749	Approved
0.8043	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5124	Phase 1
0.8	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD422	Phase 1
0.7891	Intermediate Similarity	NPD7212	Phase 2
0.7891	Intermediate Similarity	NPD7213	Phase 3
0.7862	Intermediate Similarity	NPD1652	Phase 2
0.7847	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD1653	Approved
0.7793	Intermediate Similarity	NPD1549	Phase 2
0.7762	Intermediate Similarity	NPD7097	Phase 1
0.7718	Intermediate Similarity	NPD7447	Phase 1
0.7716	Intermediate Similarity	NPD6559	Discontinued
0.7712	Intermediate Similarity	NPD1934	Approved
0.7712	Intermediate Similarity	NPD37	Approved
0.7708	Intermediate Similarity	NPD7033	Discontinued
0.7708	Intermediate Similarity	NPD5588	Approved
0.7692	Intermediate Similarity	NPD6234	Discontinued
0.7688	Intermediate Similarity	NPD3818	Discontinued
0.7677	Intermediate Similarity	NPD4967	Phase 2
0.7677	Intermediate Similarity	NPD4966	Approved
0.7677	Intermediate Similarity	NPD4965	Approved
0.7662	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD6798	Discontinued
0.7656	Intermediate Similarity	NPD2684	Approved
0.7652	Intermediate Similarity	NPD6671	Approved
0.7647	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD4538	Approved
0.7639	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD4536	Approved
0.7628	Intermediate Similarity	NPD7075	Discontinued
0.7619	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD7199	Phase 2
0.7593	Intermediate Similarity	NPD7074	Phase 3
0.7582	Intermediate Similarity	NPD4380	Phase 2
0.7578	Intermediate Similarity	NPD290	Approved
0.7568	Intermediate Similarity	NPD7466	Approved
0.7564	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD7843	Approved
0.7552	Intermediate Similarity	NPD4060	Phase 1
0.7548	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD7054	Approved
0.7518	Intermediate Similarity	NPD3705	Approved
0.75	Intermediate Similarity	NPD6355	Discontinued
0.75	Intermediate Similarity	NPD968	Approved
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5126	Approved
0.75	Intermediate Similarity	NPD5125	Phase 3
0.75	Intermediate Similarity	NPD6674	Discontinued
0.7485	Intermediate Similarity	NPD7472	Approved
0.7483	Intermediate Similarity	NPD6233	Phase 2
0.7482	Intermediate Similarity	NPD8651	Approved
0.7469	Intermediate Similarity	NPD7228	Approved
0.7466	Intermediate Similarity	NPD5960	Phase 3
0.746	Intermediate Similarity	NPD940	Approved
0.746	Intermediate Similarity	NPD846	Approved
0.745	Intermediate Similarity	NPD3750	Approved
0.7447	Intermediate Similarity	NPD3018	Phase 2
0.7439	Intermediate Similarity	NPD6797	Phase 2
0.7436	Intermediate Similarity	NPD8455	Phase 2
0.7432	Intermediate Similarity	NPD2424	Discontinued
0.7424	Intermediate Similarity	NPD5535	Approved
0.7419	Intermediate Similarity	NPD7411	Suspended
0.7417	Intermediate Similarity	NPD6799	Approved
0.7415	Intermediate Similarity	NPD6099	Approved
0.7415	Intermediate Similarity	NPD6100	Approved
0.7415	Intermediate Similarity	NPD2796	Approved
0.741	Intermediate Similarity	NPD6582	Phase 2
0.741	Intermediate Similarity	NPD6583	Phase 3
0.7397	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7251	Discontinued
0.7389	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD7157	Approved
0.7372	Intermediate Similarity	NPD6516	Phase 2
0.7372	Intermediate Similarity	NPD5846	Approved
0.7372	Intermediate Similarity	NPD6801	Discontinued
0.7368	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7266	Discontinued
0.7349	Intermediate Similarity	NPD7808	Phase 3
0.7347	Intermediate Similarity	NPD1510	Phase 2
0.7346	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD6166	Phase 2
0.7346	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD3882	Suspended
0.7333	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD3787	Discontinued
0.7325	Intermediate Similarity	NPD2801	Approved
0.731	Intermediate Similarity	NPD1240	Approved
0.7305	Intermediate Similarity	NPD2797	Approved
0.7303	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD1357	Approved
0.7296	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD2983	Phase 2
0.7286	Intermediate Similarity	NPD3685	Discontinued
0.7286	Intermediate Similarity	NPD2982	Phase 2
0.7273	Intermediate Similarity	NPD5403	Approved
0.7267	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD4340	Discontinued
0.7255	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD6584	Phase 3
0.7254	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD6599	Discontinued
0.7234	Intermediate Similarity	NPD6696	Suspended
0.7234	Intermediate Similarity	NPD3225	Approved
0.7233	Intermediate Similarity	NPD7768	Phase 2
0.7222	Intermediate Similarity	NPD7095	Approved
0.7219	Intermediate Similarity	NPD3892	Phase 2
0.7219	Intermediate Similarity	NPD4628	Phase 3
0.7215	Intermediate Similarity	NPD7819	Suspended
0.7214	Intermediate Similarity	NPD2981	Phase 2
0.7212	Intermediate Similarity	NPD5844	Phase 1
0.7211	Intermediate Similarity	NPD1607	Approved
0.7205	Intermediate Similarity	NPD5494	Approved
0.719	Intermediate Similarity	NPD1511	Approved
0.7188	Intermediate Similarity	NPD3749	Approved
0.7181	Intermediate Similarity	NPD1551	Phase 2
0.7179	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD3268	Approved
0.717	Intermediate Similarity	NPD3817	Phase 2
0.7163	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD3751	Discontinued
0.7152	Intermediate Similarity	NPD3383	Approved
0.7152	Intermediate Similarity	NPD3382	Approved
0.7152	Intermediate Similarity	NPD3384	Approved
0.7143	Intermediate Similarity	NPD5401	Approved
0.7133	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1375	Discontinued
0.7133	Intermediate Similarity	NPD5762	Approved
0.7133	Intermediate Similarity	NPD5763	Approved
0.7133	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6005	Phase 3
0.7133	Intermediate Similarity	NPD6002	Phase 3
0.7133	Intermediate Similarity	NPD6004	Phase 3
0.7123	Intermediate Similarity	NPD4062	Phase 3
0.7117	Intermediate Similarity	NPD7229	Phase 3
0.7114	Intermediate Similarity	NPD3748	Approved
0.7111	Intermediate Similarity	NPD5283	Phase 1
0.7105	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4535	Phase 3
0.7097	Intermediate Similarity	NPD1512	Approved
0.7095	Intermediate Similarity	NPD1772	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6072	Discontinued
0.7083	Intermediate Similarity	NPD7240	Approved
0.7075	Intermediate Similarity	NPD2238	Phase 2
0.7075	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD3496	Discontinued
0.707	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD5451	Approved
0.7067	Intermediate Similarity	NPD6032	Approved
0.7063	Intermediate Similarity	NPD2859	Approved
0.7063	Intermediate Similarity	NPD5402	Approved
0.7063	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD2860	Approved
0.7055	Intermediate Similarity	NPD6959	Discontinued
0.7047	Intermediate Similarity	NPD2200	Suspended
0.7041	Intermediate Similarity	NPD7549	Discontinued
0.7037	Intermediate Similarity	NPD821	Approved
0.7034	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD5735	Approved
0.7027	Intermediate Similarity	NPD1933	Approved
0.7025	Intermediate Similarity	NPD4675	Approved
0.7025	Intermediate Similarity	NPD4678	Approved
0.7024	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD1535	Discovery
0.7018	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD2557	Approved
0.7	Intermediate Similarity	NPD4108	Discontinued
0.7	Intermediate Similarity	NPD5929	Approved
0.7	Intermediate Similarity	NPD3846	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD2934	Approved
0.6984	Remote Similarity	NPD2933	Approved
0.698	Remote Similarity	NPD3054	Approved
0.698	Remote Similarity	NPD3052	Approved
0.6978	Remote Similarity	NPD6580	Approved
0.6978	Remote Similarity	NPD6581	Approved
0.6978	Remote Similarity	NPD1894	Discontinued
0.6977	Remote Similarity	NPD1242	Phase 1

Structure

NPC215037 OpenBabel07101718182D 24 27 0 0 1 0 0 0 0 0999 V2000 0.4067 1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -2.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8227 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 1 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 10 1 6 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13846647
ChEMBL	CHEMBL2207724
ZINC

Physicochemical Properties

Molecular Weight:	328.13
ALogP:	-1.2628
MLogP:	3
XLogP:	3.03
# Rotatable Bonds:	6
Polar Surface Area:	68.15
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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