NPASS Natural Product

Natural Product: NPC108202

Natural Product ID:	NPC108202
Common Name:	6-Methoxyboeravinone C
IUPAC Name:	(6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
Synonyms:	6-Methoxyboeravinone C
Molecular Formula:	C19H18O8
Standard InCHIKey:	UPWSFMIXMFRGQP-OTWHNJEPSA-N
Standard InCHI:	InChI=1S/C19H18O8/c1-8-11(24-2)7-12-13(14(8)21)16(22)19(23)9-5-4-6-10(20)15(9)27-18(25-3)17(19)26-12/h4-7,17-18,20-21,23H,1-3H3/t17-,18+,19-/m0/s1
Canonical SMILES:	CO[C@@H]1Oc2c(O)cccc2[C@]2([C@H]1Oc1cc(OC)c(c(c1C2=O)O)C)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
NPO16456	Mirabilis jalapa	Species	Nyctaginaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	IC50	>	200	ug/ml	11277746

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 NPC108202 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	351
0.1-0.2	1248
0.2-0.3	2532
0.3-0.4	5814
0.4-0.5	6493
0.5-0.6	3425
0.6-0.7	3222
0.7-0.8	4331
0.8-0.85	1819
0.85-0.9	1200
0.9-0.95	444
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9571	High Similarity	NPC477502
0.9568	High Similarity	NPC62261
0.9521	High Similarity	NPC168584
0.9518	High Similarity	NPC294629
0.9515	High Similarity	NPC256760
0.9512	High Similarity	NPC52382
0.9512	High Similarity	NPC229687
0.9512	High Similarity	NPC270578
0.9509	High Similarity	NPC236934
0.9509	High Similarity	NPC5778
0.9461	High Similarity	NPC156635
0.9458	High Similarity	NPC208668
0.9455	High Similarity	NPC150767
0.9455	High Similarity	NPC183357
0.9455	High Similarity	NPC21190
0.9455	High Similarity	NPC78734
0.9455	High Similarity	NPC22195
0.9451	High Similarity	NPC92565
0.9451	High Similarity	NPC45400
0.9451	High Similarity	NPC160156
0.9412	High Similarity	NPC148710
0.9398	High Similarity	NPC261254
0.9398	High Similarity	NPC476405
0.9398	High Similarity	NPC117260
0.9394	High Similarity	NPC210042
0.9394	High Similarity	NPC219904
0.9394	High Similarity	NPC203050
0.9394	High Similarity	NPC472383
0.9394	High Similarity	NPC471457
0.9394	High Similarity	NPC472381
0.9394	High Similarity	NPC170675
0.9394	High Similarity	NPC120099
0.9394	High Similarity	NPC112755
0.9394	High Similarity	NPC95855
0.9394	High Similarity	NPC225434
0.9394	High Similarity	NPC223747
0.939	High Similarity	NPC21100
0.939	High Similarity	NPC197285
0.939	High Similarity	NPC471213
0.9387	High Similarity	NPC29830
0.9383	High Similarity	NPC173137
0.9345	High Similarity	NPC472382
0.9345	High Similarity	NPC268533
0.9345	High Similarity	NPC169733
0.9345	High Similarity	NPC472380
0.9345	High Similarity	NPC472384
0.9341	High Similarity	NPC239549
0.9341	High Similarity	NPC21666
0.9341	High Similarity	NPC236191
0.9341	High Similarity	NPC169977
0.9341	High Similarity	NPC45522
0.9341	High Similarity	NPC24043
0.9341	High Similarity	NPC4390
0.9341	High Similarity	NPC51774
0.9341	High Similarity	NPC42773
0.9341	High Similarity	NPC101026
0.9337	High Similarity	NPC105095
0.9337	High Similarity	NPC231194
0.9337	High Similarity	NPC285197
0.9337	High Similarity	NPC44328
0.9337	High Similarity	NPC34287
0.9337	High Similarity	NPC218488
0.9337	High Similarity	NPC471416
0.9337	High Similarity	NPC79056
0.9337	High Similarity	NPC44558
0.9337	High Similarity	NPC474434
0.9337	High Similarity	NPC245014
0.9337	High Similarity	NPC84265
0.9337	High Similarity	NPC282987
0.9337	High Similarity	NPC51326
0.9337	High Similarity	NPC212748
0.9337	High Similarity	NPC95866
0.9337	High Similarity	NPC206123
0.9337	High Similarity	NPC177731
0.9337	High Similarity	NPC67105
0.9333	High Similarity	NPC223424
0.9333	High Similarity	NPC173637
0.9333	High Similarity	NPC127546
0.9333	High Similarity	NPC52550
0.9333	High Similarity	NPC317489
0.9333	High Similarity	NPC226304
0.9333	High Similarity	NPC265530
0.9333	High Similarity	NPC84362
0.9333	High Similarity	NPC229729
0.9333	High Similarity	NPC325555
0.9333	High Similarity	NPC93099
0.9329	High Similarity	NPC311830
0.9329	High Similarity	NPC470773
0.9329	High Similarity	NPC165720
0.9329	High Similarity	NPC277205
0.9329	High Similarity	NPC22832
0.9329	High Similarity	NPC224280
0.9325	High Similarity	NPC300537
0.9325	High Similarity	NPC127782
0.9325	High Similarity	NPC259834
0.929	High Similarity	NPC67302
0.9286	High Similarity	NPC294815
0.9286	High Similarity	NPC477848
0.9286	High Similarity	NPC19108
0.9286	High Similarity	NPC16194
0.9286	High Similarity	NPC472607
0.9286	High Similarity	NPC476472
0.9286	High Similarity	NPC220173
0.9286	High Similarity	NPC473327
0.9281	High Similarity	NPC205076
0.9281	High Similarity	NPC235575
0.9281	High Similarity	NPC245452
0.9281	High Similarity	NPC33054
0.9281	High Similarity	NPC190003
0.9281	High Similarity	NPC155877
0.9281	High Similarity	NPC175107
0.9281	High Similarity	NPC26230
0.9281	High Similarity	NPC203259
0.9281	High Similarity	NPC472386
0.9281	High Similarity	NPC471748
0.9281	High Similarity	NPC307518
0.9281	High Similarity	NPC301683
0.9281	High Similarity	NPC134532
0.9281	High Similarity	NPC48773
0.9281	High Similarity	NPC60735
0.9281	High Similarity	NPC176740
0.9281	High Similarity	NPC471725
0.9281	High Similarity	NPC267254
0.9281	High Similarity	NPC153755
0.9277	High Similarity	NPC183036
0.9277	High Similarity	NPC93337
0.9277	High Similarity	NPC475942
0.9277	High Similarity	NPC201292
0.9277	High Similarity	NPC227508
0.9277	High Similarity	NPC471287
0.9277	High Similarity	NPC469931
0.9277	High Similarity	NPC58053
0.9277	High Similarity	NPC45638
0.9277	High Similarity	NPC195257
0.9277	High Similarity	NPC226294
0.9277	High Similarity	NPC186807
0.9277	High Similarity	NPC209296
0.9277	High Similarity	NPC43587
0.9277	High Similarity	NPC105025
0.9277	High Similarity	NPC293629
0.9277	High Similarity	NPC177480
0.9273	High Similarity	NPC179950
0.9273	High Similarity	NPC253662
0.9273	High Similarity	NPC145038
0.9273	High Similarity	NPC308404
0.9273	High Similarity	NPC115674
0.9273	High Similarity	NPC113968
0.9273	High Similarity	NPC118284
0.9273	High Similarity	NPC210073
0.9273	High Similarity	NPC277174
0.9273	High Similarity	NPC274618
0.9273	High Similarity	NPC56077
0.9273	High Similarity	NPC328940
0.9273	High Similarity	NPC276222
0.9273	High Similarity	NPC281131
0.9273	High Similarity	NPC88789
0.9273	High Similarity	NPC73855
0.9273	High Similarity	NPC135599
0.9268	High Similarity	NPC270335
0.9268	High Similarity	NPC183672
0.9268	High Similarity	NPC309025
0.9268	High Similarity	NPC222936
0.9268	High Similarity	NPC41301
0.9268	High Similarity	NPC472625
0.9268	High Similarity	NPC284960
0.9268	High Similarity	NPC88043
0.9268	High Similarity	NPC243930
0.9268	High Similarity	NPC191306
0.9268	High Similarity	NPC88023
0.9268	High Similarity	NPC19709
0.9264	High Similarity	NPC471499
0.9264	High Similarity	NPC471211
0.9264	High Similarity	NPC134783
0.9264	High Similarity	NPC472632
0.9264	High Similarity	NPC471210
0.9264	High Similarity	NPC471212
0.9235	High Similarity	NPC473571
0.9235	High Similarity	NPC473682
0.9235	High Similarity	NPC126784
0.9235	High Similarity	NPC470444
0.9235	High Similarity	NPC470443
0.9235	High Similarity	NPC212290
0.9235	High Similarity	NPC110941
0.9235	High Similarity	NPC241423
0.9231	High Similarity	NPC211532
0.9231	High Similarity	NPC198324
0.9231	High Similarity	NPC470949
0.9231	High Similarity	NPC65563
0.9231	High Similarity	NPC255799
0.9231	High Similarity	NPC472385
0.9231	High Similarity	NPC233994
0.9231	High Similarity	NPC8573
0.9226	High Similarity	NPC25724
0.9226	High Similarity	NPC204693
0.9222	High Similarity	NPC255157
0.9222	High Similarity	NPC67326
0.9222	High Similarity	NPC244776
0.9222	High Similarity	NPC254855
0.9222	High Similarity	NPC116864
0.9222	High Similarity	NPC72249

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC108202 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	353
0.1-0.2	896
0.2-0.3	1713
0.3-0.4	2660
0.4-0.5	1892
0.5-0.6	1031
0.6-0.7	421
0.7-0.8	136
0.8-0.85	38
0.85-0.9	8
0.9-0.95	13
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9337	High Similarity	NPD7074	Phase 3
0.9281	High Similarity	NPD6797	Phase 2
0.9277	High Similarity	NPD7054	Approved
0.9226	High Similarity	NPD7251	Discontinued
0.9222	High Similarity	NPD7472	Approved
0.9172	High Similarity	NPD7808	Phase 3
0.9172	High Similarity	NPD4338	Clinical (unspecified phase)
0.9102	High Similarity	NPD3818	Discontinued
0.9096	High Similarity	NPD6167	Clinical (unspecified phase)
0.9096	High Similarity	NPD6166	Phase 2
0.9096	High Similarity	NPD6168	Clinical (unspecified phase)
0.9048	High Similarity	NPD7804	Clinical (unspecified phase)
0.9012	High Similarity	NPD2393	Clinical (unspecified phase)
0.8951	High Similarity	NPD1934	Approved
0.8848	High Similarity	NPD4381	Clinical (unspecified phase)
0.8675	High Similarity	NPD3882	Suspended
0.8667	High Similarity	NPD2801	Approved
0.8631	High Similarity	NPD5494	Approved
0.8623	High Similarity	NPD7075	Discontinued
0.8614	High Similarity	NPD3817	Phase 2
0.8563	High Similarity	NPD4868	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD4380	Phase 2
0.8466	Intermediate Similarity	NPD1512	Approved
0.8457	Intermediate Similarity	NPD6559	Discontinued
0.8443	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8405	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1511	Approved
0.8343	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8314	Intermediate Similarity	NPD6232	Discontinued
0.8284	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD7473	Discontinued
0.8274	Intermediate Similarity	NPD6801	Discontinued
0.8256	Intermediate Similarity	NPD6959	Discontinued
0.8225	Intermediate Similarity	NPD1465	Phase 2
0.8225	Intermediate Similarity	NPD7819	Suspended
0.8182	Intermediate Similarity	NPD5844	Phase 1
0.8167	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7228	Approved
0.8107	Intermediate Similarity	NPD7411	Suspended
0.8086	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD5402	Approved
0.8056	Intermediate Similarity	NPD8313	Approved
0.8056	Intermediate Similarity	NPD8312	Approved
0.8037	Intermediate Similarity	NPD1549	Phase 2
0.8035	Intermediate Similarity	NPD6234	Discontinued
0.8033	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8032	Intermediate Similarity	NPD6777	Approved
0.8032	Intermediate Similarity	NPD6776	Approved
0.8032	Intermediate Similarity	NPD6781	Approved
0.8032	Intermediate Similarity	NPD6778	Approved
0.8032	Intermediate Similarity	NPD6782	Approved
0.8032	Intermediate Similarity	NPD6780	Approved
0.8032	Intermediate Similarity	NPD6779	Approved
0.8023	Intermediate Similarity	NPD3751	Discontinued
0.8012	Intermediate Similarity	NPD6799	Approved
0.8	Intermediate Similarity	NPD3787	Discontinued
0.7955	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7944	Intermediate Similarity	NPD7685	Pre-registration
0.7941	Intermediate Similarity	NPD6599	Discontinued
0.791	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7906	Intermediate Similarity	NPD7435	Discontinued
0.7906	Intermediate Similarity	NPD7697	Approved
0.7906	Intermediate Similarity	NPD7696	Phase 3
0.7906	Intermediate Similarity	NPD7698	Approved
0.787	Intermediate Similarity	NPD5403	Approved
0.787	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD3926	Phase 2
0.7849	Intermediate Similarity	NPD37	Approved
0.7841	Intermediate Similarity	NPD1247	Approved
0.7841	Intermediate Similarity	NPD7199	Phase 2
0.7835	Intermediate Similarity	NPD7701	Phase 2
0.7829	Intermediate Similarity	NPD919	Approved
0.7824	Intermediate Similarity	NPD1653	Approved
0.7816	Intermediate Similarity	NPD4966	Approved
0.7816	Intermediate Similarity	NPD4965	Approved
0.7816	Intermediate Similarity	NPD4967	Phase 2
0.7805	Intermediate Similarity	NPD2796	Approved
0.7795	Intermediate Similarity	NPD8151	Discontinued
0.7772	Intermediate Similarity	NPD7870	Phase 2
0.7772	Intermediate Similarity	NPD7871	Phase 2
0.7766	Intermediate Similarity	NPD6534	Approved
0.7766	Intermediate Similarity	NPD6535	Approved
0.7751	Intermediate Similarity	NPD5401	Approved
0.7744	Intermediate Similarity	NPD1510	Phase 2
0.7737	Intermediate Similarity	NPD7699	Phase 2
0.7737	Intermediate Similarity	NPD7700	Phase 2
0.7716	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD7783	Phase 2
0.7714	Intermediate Similarity	NPD7768	Phase 2
0.7701	Intermediate Similarity	NPD8455	Phase 2
0.7692	Intermediate Similarity	NPD7584	Approved
0.767	Intermediate Similarity	NPD3749	Approved
0.7665	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD7874	Approved
0.765	Intermediate Similarity	NPD7240	Approved
0.7647	Intermediate Similarity	NPD2534	Approved
0.7647	Intermediate Similarity	NPD2533	Approved
0.7647	Intermediate Similarity	NPD2532	Approved
0.7626	Intermediate Similarity	NPD7801	Approved
0.7607	Intermediate Similarity	NPD1240	Approved
0.7607	Intermediate Similarity	NPD1613	Approved
0.7607	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD943	Approved
0.759	Intermediate Similarity	NPD8320	Phase 1
0.759	Intermediate Similarity	NPD8319	Approved
0.7588	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7577	Intermediate Similarity	NPD6823	Phase 2
0.7574	Intermediate Similarity	NPD6190	Approved
0.7565	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD2800	Approved
0.7545	Intermediate Similarity	NPD7266	Discontinued
0.754	Intermediate Similarity	NPD8150	Discontinued
0.7515	Intermediate Similarity	NPD3750	Approved
0.7515	Intermediate Similarity	NPD1607	Approved
0.75	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD2935	Discontinued
0.7471	Intermediate Similarity	NPD3226	Approved
0.7469	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD1933	Approved
0.7455	Intermediate Similarity	NPD230	Phase 1
0.7447	Intermediate Similarity	NPD8434	Phase 2
0.7425	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD3027	Phase 3
0.7412	Intermediate Similarity	NPD4628	Phase 3
0.7412	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD5953	Discontinued
0.7371	Intermediate Similarity	NPD7458	Discontinued
0.7356	Intermediate Similarity	NPD920	Approved
0.7353	Intermediate Similarity	NPD6674	Discontinued
0.7349	Intermediate Similarity	NPD447	Suspended
0.7337	Intermediate Similarity	NPD2346	Discontinued
0.7333	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD2799	Discontinued
0.73	Intermediate Similarity	NPD7585	Approved
0.7297	Intermediate Similarity	NPD7286	Phase 2
0.7295	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD7390	Discontinued
0.7278	Intermediate Similarity	NPD6100	Approved
0.7278	Intermediate Similarity	NPD1551	Phase 2
0.7278	Intermediate Similarity	NPD6099	Approved
0.7273	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7680	Approved
0.7254	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD6212	Phase 3
0.7254	Intermediate Similarity	NPD6213	Phase 3
0.725	Intermediate Similarity	NPD7583	Approved
0.7241	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD3748	Approved
0.7219	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD4360	Phase 2
0.7216	Intermediate Similarity	NPD4363	Phase 3
0.7213	Intermediate Similarity	NPD5711	Approved
0.7213	Intermediate Similarity	NPD5710	Approved
0.7209	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD6651	Approved
0.7169	Intermediate Similarity	NPD2313	Discontinued
0.7152	Intermediate Similarity	NPD4908	Phase 1
0.7151	Intermediate Similarity	NPD1243	Approved
0.7143	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD2344	Approved
0.7126	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD9494	Approved
0.7087	Intermediate Similarity	NPD7930	Approved
0.7085	Intermediate Similarity	NPD2493	Approved
0.7085	Intermediate Similarity	NPD2494	Approved
0.7083	Intermediate Similarity	NPD4060	Phase 1
0.7081	Intermediate Similarity	NPD5242	Approved
0.7079	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6798	Discontinued
0.705	Intermediate Similarity	NPD5006	Approved
0.705	Intermediate Similarity	NPD5005	Approved
0.7048	Intermediate Similarity	NPD7907	Approved
0.7043	Intermediate Similarity	NPD2403	Approved
0.7041	Intermediate Similarity	NPD6355	Discontinued
0.7041	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5124	Phase 1
0.703	Intermediate Similarity	NPD2798	Approved
0.7027	Intermediate Similarity	NPD7229	Phase 3
0.7018	Intermediate Similarity	NPD7033	Discontinued
0.7006	Intermediate Similarity	NPD4625	Phase 3
0.7	Intermediate Similarity	NPD3452	Approved
0.7	Intermediate Similarity	NPD3450	Approved
0.6994	Remote Similarity	NPD2424	Discontinued
0.698	Remote Similarity	NPD4583	Approved
0.698	Remote Similarity	NPD4582	Approved
0.6978	Remote Similarity	NPD5353	Approved
0.6973	Remote Similarity	NPD8127	Discontinued

Structure

CID108202 OpenBabel06191715452D 27 30 0 0 1 0 0 0 0 0999 V2000 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 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 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 6 0 0 0 17 26 1 0 0 0 0 18 25 1 1 0 0 0 18 27 1 0 0 0 0 19 23 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	487169
ChEMBL	CHEMBL477898
ZINC

Physicochemical Properties

Molecular Weight:	374.10
ALogP:	-1.6176
MLogP:	2.67
XLogP:	0.21
# Rotatable Bonds:	8
Polar Surface Area:	114.68
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	27

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