NPASS Natural Product

Natural Product: NPC256307

Natural Product ID:	NPC256307
Common Name:	Marchantin B
IUPAC Name:
Synonyms:	Marchantin B
Molecular Formula:	C28H24O6
Standard InCHIKey:	NCHXANMHUQGJGW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C28H24O6/c29-23-13-10-20-9-6-17-7-11-21(12-8-17)33-25-16-19(15-24(30)26(25)31)5-4-18-2-1-3-22(14-18)34-28(20)27(23)32/h1-3,7-8,10-16,29-32H,4-6,9H2
Canonical SMILES:	Oc1c(O)ccc2c1Oc1cccc(c1)CCc1cc(O)c(c(c1)Oc1ccc(CC2)cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO33046	liverworts	NA	NA	NA	PMID[16378374]
NPO33046	liverworts	NA	NA	NA	PMID[21652215]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	PMID[21625478]
NPO20233.1	Marchantia paleacea	Under-species	NA	NA	PMID[21625478]

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	=	4100	nM	19620329

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 NPC256307 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	353
0.1-0.2	1394
0.2-0.3	3340
0.3-0.4	8937
0.4-0.5	3751
0.5-0.6	2670
0.6-0.7	4200
0.7-0.8	4930
0.8-0.85	782
0.85-0.9	416
0.9-0.95	112
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC66840
0.9843	High Similarity	NPC474134
0.9843	High Similarity	NPC131128
0.9621	High Similarity	NPC22317
0.947	High Similarity	NPC474390
0.9398	High Similarity	NPC55947
0.937	High Similarity	NPC134431
0.937	High Similarity	NPC156854
0.9338	High Similarity	NPC28440
0.9338	High Similarity	NPC171932
0.9328	High Similarity	NPC262189
0.9328	High Similarity	NPC20520
0.9328	High Similarity	NPC61783
0.9323	High Similarity	NPC48956
0.9302	High Similarity	NPC474227
0.9297	High Similarity	NPC470699
0.9242	High Similarity	NPC317380
0.9237	High Similarity	NPC127624
0.9237	High Similarity	NPC86655
0.9237	High Similarity	NPC202762
0.9231	High Similarity	NPC91291
0.9225	High Similarity	NPC226331
0.9225	High Similarity	NPC46274
0.9219	High Similarity	NPC181361
0.9213	High Similarity	NPC122792
0.9213	High Similarity	NPC228972
0.9185	High Similarity	NPC472090
0.9185	High Similarity	NPC472091
0.9185	High Similarity	NPC472092
0.9179	High Similarity	NPC211549
0.9173	High Similarity	NPC112246
0.9173	High Similarity	NPC474206
0.9173	High Similarity	NPC470356
0.9173	High Similarity	NPC94750
0.9173	High Similarity	NPC121812
0.9173	High Similarity	NPC112939
0.9167	High Similarity	NPC168059
0.9167	High Similarity	NPC229442
0.9167	High Similarity	NPC475840
0.916	High Similarity	NPC474238
0.9154	High Similarity	NPC210655
0.9147	High Similarity	NPC236791
0.9147	High Similarity	NPC5447
0.9147	High Similarity	NPC210355
0.9147	High Similarity	NPC293054
0.9147	High Similarity	NPC82679
0.9147	High Similarity	NPC324112
0.9147	High Similarity	NPC246620
0.9147	High Similarity	NPC282000
0.9147	High Similarity	NPC169474
0.9147	High Similarity	NPC124452
0.9147	High Similarity	NPC74817
0.9147	High Similarity	NPC159968
0.9147	High Similarity	NPC250432
0.9124	High Similarity	NPC163508
0.9124	High Similarity	NPC173203
0.9118	High Similarity	NPC178054
0.9118	High Similarity	NPC472089
0.9104	High Similarity	NPC248727
0.9104	High Similarity	NPC16435
0.9104	High Similarity	NPC265433
0.9104	High Similarity	NPC227503
0.9104	High Similarity	NPC306441
0.9104	High Similarity	NPC302701
0.9104	High Similarity	NPC230734
0.9104	High Similarity	NPC474639
0.9104	High Similarity	NPC270456
0.9104	High Similarity	NPC162659
0.9104	High Similarity	NPC269091
0.9071	High Similarity	NPC329836
0.9071	High Similarity	NPC281549
0.907	High Similarity	NPC28730
0.907	High Similarity	NPC223136
0.907	High Similarity	NPC304630
0.907	High Similarity	NPC17837
0.907	High Similarity	NPC18924
0.907	High Similarity	NPC78974
0.907	High Similarity	NPC214406
0.907	High Similarity	NPC44748
0.907	High Similarity	NPC103823
0.9065	High Similarity	NPC150714
0.9065	High Similarity	NPC95652
0.9058	High Similarity	NPC304894
0.9058	High Similarity	NPC15659
0.9051	High Similarity	NPC472087
0.9051	High Similarity	NPC183709
0.9051	High Similarity	NPC472088
0.9037	High Similarity	NPC102904
0.9037	High Similarity	NPC107551
0.9037	High Similarity	NPC326797
0.9037	High Similarity	NPC474282
0.9037	High Similarity	NPC103976
0.9037	High Similarity	NPC176051
0.9037	High Similarity	NPC276490
0.903	High Similarity	NPC260898
0.903	High Similarity	NPC164787
0.903	High Similarity	NPC234333
0.903	High Similarity	NPC61946
0.903	High Similarity	NPC47398
0.903	High Similarity	NPC151224
0.9023	High Similarity	NPC11060
0.9023	High Similarity	NPC36661
0.9007	High Similarity	NPC211561
0.9007	High Similarity	NPC476969
0.9	High Similarity	NPC202742
0.9	High Similarity	NPC204770
0.9	High Similarity	NPC108811
0.9	High Similarity	NPC263940
0.9	High Similarity	NPC262911
0.9	High Similarity	NPC58190
0.9	High Similarity	NPC82917
0.9	High Similarity	NPC170103
0.9	High Similarity	NPC236202
0.9	High Similarity	NPC70409
0.9	High Similarity	NPC294558
0.9	High Similarity	NPC18185
0.8992	High Similarity	NPC60885
0.8992	High Similarity	NPC82483
0.8992	High Similarity	NPC299584
0.8992	High Similarity	NPC17943
0.8992	High Similarity	NPC475169
0.8992	High Similarity	NPC208950
0.8992	High Similarity	NPC105925
0.8992	High Similarity	NPC193544
0.8992	High Similarity	NPC233410
0.8992	High Similarity	NPC234400
0.8992	High Similarity	NPC116907
0.8992	High Similarity	NPC57490
0.8992	High Similarity	NPC298757
0.8992	High Similarity	NPC203133
0.8992	High Similarity	NPC472093
0.8992	High Similarity	NPC251855
0.8992	High Similarity	NPC221077
0.8992	High Similarity	NPC117214
0.8992	High Similarity	NPC265483
0.8971	High Similarity	NPC70682
0.8971	High Similarity	NPC22517
0.8971	High Similarity	NPC25966
0.8971	High Similarity	NPC245207
0.8971	High Similarity	NPC127218
0.8971	High Similarity	NPC260741
0.8971	High Similarity	NPC319647
0.8963	High Similarity	NPC472334
0.8963	High Similarity	NPC472336
0.8955	High Similarity	NPC106215
0.8947	High Similarity	NPC78770
0.8947	High Similarity	NPC15658
0.8947	High Similarity	NPC185604
0.8947	High Similarity	NPC126029
0.8947	High Similarity	NPC73656
0.8947	High Similarity	NPC219876
0.8947	High Similarity	NPC61477
0.8947	High Similarity	NPC261619
0.8947	High Similarity	NPC470752
0.8944	High Similarity	NPC477612
0.8939	High Similarity	NPC299221
0.8939	High Similarity	NPC234488
0.8939	High Similarity	NPC472338
0.8939	High Similarity	NPC311680
0.8939	High Similarity	NPC51840
0.8939	High Similarity	NPC126836
0.8939	High Similarity	NPC214860
0.8939	High Similarity	NPC474481
0.8936	High Similarity	NPC20757
0.8936	High Similarity	NPC227516
0.8931	High Similarity	NPC154866
0.8931	High Similarity	NPC28765
0.8929	High Similarity	NPC96576
0.8913	High Similarity	NPC2613
0.8913	High Similarity	NPC59841
0.8913	High Similarity	NPC204347
0.8913	High Similarity	NPC475891
0.8913	High Similarity	NPC277784
0.8905	High Similarity	NPC309124
0.8905	High Similarity	NPC184797
0.8905	High Similarity	NPC291101
0.8905	High Similarity	NPC266197
0.8897	High Similarity	NPC201145
0.8897	High Similarity	NPC73535
0.8897	High Similarity	NPC6262
0.8897	High Similarity	NPC90615
0.8897	High Similarity	NPC25111
0.8897	High Similarity	NPC272157
0.8889	High Similarity	NPC158142
0.8889	High Similarity	NPC472337
0.8889	High Similarity	NPC10314
0.8889	High Similarity	NPC195022
0.8889	High Similarity	NPC294884
0.8889	High Similarity	NPC473413
0.8889	High Similarity	NPC69029
0.8889	High Similarity	NPC200557
0.8889	High Similarity	NPC313081
0.8889	High Similarity	NPC108198
0.8881	High Similarity	NPC329343
0.8881	High Similarity	NPC321972
0.8881	High Similarity	NPC324517
0.8881	High Similarity	NPC263064
0.8873	High Similarity	NPC318373
0.8873	High Similarity	NPC321657
0.8872	High Similarity	NPC268266

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC256307 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	367
0.1-0.2	968
0.2-0.3	1568
0.3-0.4	2789
0.4-0.5	1723
0.5-0.6	969
0.6-0.7	612
0.7-0.8	151
0.8-0.85	7
0.85-0.9	5
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9225	High Similarity	NPD1529	Clinical (unspecified phase)
0.9147	High Similarity	NPD1530	Clinical (unspecified phase)
0.8947	High Similarity	NPD1612	Clinical (unspecified phase)
0.8947	High Similarity	NPD1613	Approved
0.8722	High Similarity	NPD3027	Phase 3
0.8647	High Similarity	NPD4908	Phase 1
0.8519	High Similarity	NPD4907	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1610	Phase 2
0.8231	Intermediate Similarity	NPD1548	Phase 1
0.8092	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD4625	Phase 3
0.8029	Intermediate Similarity	NPD3018	Phase 2
0.8013	Intermediate Similarity	NPD1934	Approved
0.8	Intermediate Similarity	NPD4749	Approved
0.7962	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD6166	Phase 2
0.7961	Intermediate Similarity	NPD2801	Approved
0.7959	Intermediate Similarity	NPD1511	Approved
0.7868	Intermediate Similarity	NPD2983	Phase 2
0.7868	Intermediate Similarity	NPD2982	Phase 2
0.7852	Intermediate Similarity	NPD1512	Approved
0.7843	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD228	Approved
0.7794	Intermediate Similarity	NPD2981	Phase 2
0.777	Intermediate Similarity	NPD2861	Phase 2
0.7748	Intermediate Similarity	NPD1653	Approved
0.7746	Intermediate Similarity	NPD1558	Phase 1
0.7744	Intermediate Similarity	NPD8053	Approved
0.7744	Intermediate Similarity	NPD8054	Approved
0.7742	Intermediate Similarity	NPD3882	Suspended
0.7716	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.771	Intermediate Similarity	NPD5283	Phase 1
0.7667	Intermediate Similarity	NPD7447	Phase 1
0.7658	Intermediate Similarity	NPD7199	Phase 2
0.7613	Intermediate Similarity	NPD1465	Phase 2
0.7609	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7213	Phase 3
0.76	Intermediate Similarity	NPD7212	Phase 2
0.7591	Intermediate Similarity	NPD422	Phase 1
0.7562	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD7074	Phase 3
0.7538	Intermediate Similarity	NPD3021	Approved
0.7538	Intermediate Similarity	NPD3022	Approved
0.7532	Intermediate Similarity	NPD6234	Discontinued
0.7531	Intermediate Similarity	NPD3818	Discontinued
0.7517	Intermediate Similarity	NPD3750	Approved
0.75	Intermediate Similarity	NPD4060	Phase 1
0.7485	Intermediate Similarity	NPD5844	Phase 1
0.7485	Intermediate Similarity	NPD7054	Approved
0.7483	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7463	Intermediate Similarity	NPD6671	Approved
0.7452	Intermediate Similarity	NPD3817	Phase 2
0.745	Intermediate Similarity	NPD6674	Discontinued
0.7447	Intermediate Similarity	NPD6584	Phase 3
0.7445	Intermediate Similarity	NPD6516	Phase 2
0.7445	Intermediate Similarity	NPD5846	Approved
0.7439	Intermediate Similarity	NPD7472	Approved
0.7434	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD3540	Phase 1
0.7413	Intermediate Similarity	NPD7095	Approved
0.7405	Intermediate Similarity	NPD7768	Phase 2
0.7391	Intermediate Similarity	NPD6232	Discontinued
0.7379	Intermediate Similarity	NPD3620	Phase 2
0.7379	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD6099	Approved
0.7365	Intermediate Similarity	NPD3539	Phase 1
0.7365	Intermediate Similarity	NPD6100	Approved
0.7361	Intermediate Similarity	NPD6798	Discontinued
0.7338	Intermediate Similarity	NPD1091	Approved
0.7333	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD2684	Approved
0.7325	Intermediate Similarity	NPD37	Approved
0.7323	Intermediate Similarity	NPD1242	Phase 1
0.732	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD8252	Approved
0.7317	Intermediate Similarity	NPD8251	Approved
0.7317	Intermediate Similarity	NPD8099	Discontinued
0.7317	Intermediate Similarity	NPD7228	Approved
0.7315	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD4675	Approved
0.7308	Intermediate Similarity	NPD4380	Phase 2
0.7308	Intermediate Similarity	NPD4678	Approved
0.7305	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7549	Discontinued
0.7305	Intermediate Similarity	NPD8651	Approved
0.7296	Intermediate Similarity	NPD4967	Phase 2
0.7296	Intermediate Similarity	NPD4966	Approved
0.7296	Intermediate Similarity	NPD4965	Approved
0.7289	Intermediate Similarity	NPD6797	Phase 2
0.7273	Intermediate Similarity	NPD8156	Discontinued
0.7267	Intermediate Similarity	NPD1549	Phase 2
0.7266	Intermediate Similarity	NPD846	Approved
0.7266	Intermediate Similarity	NPD940	Approved
0.7256	Intermediate Similarity	NPD7473	Discontinued
0.725	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7251	Discontinued
0.7239	Intermediate Similarity	NPD7843	Approved
0.7239	Intermediate Similarity	NPD5535	Approved
0.7237	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD6582	Phase 2
0.7234	Intermediate Similarity	NPD6583	Phase 3
0.7233	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6959	Discontinued
0.7211	Intermediate Similarity	NPD5124	Phase 1
0.7211	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD7157	Approved
0.7203	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7808	Phase 3
0.72	Intermediate Similarity	NPD7266	Discontinued
0.72	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD3225	Approved
0.7181	Intermediate Similarity	NPD1510	Phase 2
0.7181	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD3748	Approved
0.7171	Intermediate Similarity	NPD7466	Approved
0.7171	Intermediate Similarity	NPD3892	Phase 2
0.7171	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD8455	Phase 2
0.7161	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD5494	Approved
0.7152	Intermediate Similarity	NPD7411	Suspended
0.7143	Intermediate Similarity	NPD943	Approved
0.7143	Intermediate Similarity	NPD4357	Discontinued
0.7143	Intermediate Similarity	NPD4750	Phase 3
0.7143	Intermediate Similarity	NPD3749	Approved
0.7143	Intermediate Similarity	NPD7075	Discontinued
0.7134	Intermediate Similarity	NPD4005	Discontinued
0.7121	Intermediate Similarity	NPD290	Approved
0.7114	Intermediate Similarity	NPD4538	Approved
0.7114	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4536	Approved
0.7105	Intermediate Similarity	NPD1652	Phase 2
0.7101	Intermediate Similarity	NPD5536	Phase 2
0.7097	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD3705	Approved
0.7091	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD6788	Approved
0.7078	Intermediate Similarity	NPD7124	Phase 2
0.7075	Intermediate Similarity	NPD6233	Phase 2
0.7073	Intermediate Similarity	NPD3787	Discontinued
0.7067	Intermediate Similarity	NPD5960	Phase 3
0.7067	Intermediate Similarity	NPD5588	Approved
0.7063	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD968	Approved
0.7039	Intermediate Similarity	NPD7037	Approved
0.7037	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6799	Approved
0.7027	Intermediate Similarity	NPD1240	Approved
0.7027	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD2796	Approved
0.7019	Intermediate Similarity	NPD5402	Approved
0.7019	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD5451	Approved
0.7014	Intermediate Similarity	NPD2797	Approved
0.7013	Intermediate Similarity	NPD6190	Approved
0.7006	Intermediate Similarity	NPD5403	Approved
0.6993	Remote Similarity	NPD5177	Phase 3
0.6993	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD3060	Approved
0.6987	Remote Similarity	NPD4123	Phase 3
0.6986	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.698	Remote Similarity	NPD5735	Approved
0.698	Remote Similarity	NPD4340	Discontinued
0.698	Remote Similarity	NPD6355	Discontinued
0.6959	Remote Similarity	NPD4578	Approved
0.6959	Remote Similarity	NPD2674	Phase 3
0.6959	Remote Similarity	NPD4577	Approved
0.6957	Remote Similarity	NPD7819	Suspended
0.6948	Remote Similarity	NPD6331	Phase 2
0.6944	Remote Similarity	NPD6696	Suspended
0.6943	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD6559	Discontinued
0.6936	Remote Similarity	NPD4663	Approved
0.6933	Remote Similarity	NPD1607	Approved
0.6933	Remote Similarity	NPD4055	Discovery
0.6928	Remote Similarity	NPD3926	Phase 2
0.6923	Remote Similarity	NPD1608	Approved
0.6918	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD1551	Phase 2
0.6903	Remote Similarity	NPD2219	Phase 1
0.6903	Remote Similarity	NPD2677	Approved
0.6897	Remote Similarity	NPD7906	Approved
0.6894	Remote Similarity	NPD6801	Discontinued
0.6892	Remote Similarity	NPD3268	Approved
0.6887	Remote Similarity	NPD7097	Phase 1
0.6887	Remote Similarity	NPD6111	Discontinued
0.6886	Remote Similarity	NPD27	Approved
0.6886	Remote Similarity	NPD2489	Approved
0.6883	Remote Similarity	NPD4237	Approved
0.6883	Remote Similarity	NPD4162	Approved
0.6883	Remote Similarity	NPD4236	Phase 3

Structure

NPC256307 OpenBabel07101718332D 34 38 0 0 0 0 0 0 0 0999 V2000 -1.2917 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -2.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 -3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -1.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -2.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 -1.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -2.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 0.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -0.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -2.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -2.5747 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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 18 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 20 28 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5319271
ChEMBL	CHEMBL2040593
ZINC

Physicochemical Properties

Molecular Weight:	456.16
ALogP:	-1.8998
MLogP:	3.88
XLogP:	7.197
# Rotatable Bonds:	4
Polar Surface Area:	99.38
# H-Bond Aceptor:	0
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	34

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