NPASS Natural Product

Natural Product: NPC98546

Natural Product ID:	NPC98546
Common Name:	Boletopsin C
IUPAC Name:	[3-(3,4-dihydroxyphenyl)-1,2,7,8-tetrahydroxydibenzofuran-4-yl] acetate
Synonyms:	Boletopsin C
Molecular Formula:	C20H14O9
Standard InCHIKey:	ITQQDEWZQMZXBV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H14O9/c1-7(21)28-19-15(8-2-3-10(22)11(23)4-8)17(26)18(27)16-9-5-12(24)13(25)6-14(9)29-20(16)19/h2-6,22-27H,1H3
Canonical SMILES:	CC(=O)Oc1c(c2ccc(c(c2)O)O)c(O)c(c2c1oc1c2cc(c(c1)O)O)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
NPO32898	boletopsis leucomelas	Species	Bankeraceae	Eukaryota				PMID[20380423]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1478	Individual Protein	Vascular endothelial growth factor receptor 2	Homo sapiens	IC50	=	70700	nM	PubChem BioAssay data set
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	9040	nM	PubChem BioAssay data set

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 NPC98546 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	347
0.1-0.2	1468
0.2-0.3	2939
0.3-0.4	6747
0.4-0.5	5992
0.5-0.6	2903
0.6-0.7	4064
0.7-0.8	4516
0.8-0.85	1464
0.85-0.9	400
0.9-0.95	37
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9879	High Similarity	NPC297807
0.9643	High Similarity	NPC47883
0.9636	High Similarity	NPC230619
0.9636	High Similarity	NPC54098
0.9588	High Similarity	NPC226725
0.9578	High Similarity	NPC82217
0.9578	High Similarity	NPC216842
0.9578	High Similarity	NPC476640
0.9573	High Similarity	NPC470704
0.9529	High Similarity	NPC154527
0.9529	High Similarity	NPC71260
0.9521	High Similarity	NPC287243
0.9464	High Similarity	NPC49667
0.9464	High Similarity	NPC8127
0.9458	High Similarity	NPC476641
0.9419	High Similarity	NPC248315
0.9345	High Similarity	NPC65885
0.9273	High Similarity	NPC1755
0.9273	High Similarity	NPC263092
0.9273	High Similarity	NPC39305
0.9273	High Similarity	NPC59295
0.9273	High Similarity	NPC1706
0.9217	High Similarity	NPC36320
0.9217	High Similarity	NPC45449
0.9212	High Similarity	NPC238995
0.9167	High Similarity	NPC280493
0.9152	High Similarity	NPC188486
0.9123	High Similarity	NPC471841
0.9123	High Similarity	NPC24258
0.9118	High Similarity	NPC149846
0.9107	High Similarity	NPC86477
0.9102	High Similarity	NPC29411
0.9096	High Similarity	NPC272722
0.9096	High Similarity	NPC312056
0.9096	High Similarity	NPC84515
0.9091	High Similarity	NPC295436
0.9075	High Similarity	NPC475996
0.9059	High Similarity	NPC174700
0.9053	High Similarity	NPC202470
0.903	High Similarity	NPC16935
0.903	High Similarity	NPC196879
0.9024	High Similarity	NPC472461
0.9023	High Similarity	NPC471842
0.9006	High Similarity	NPC261471
0.9006	High Similarity	NPC233956
0.9006	High Similarity	NPC117450
0.9006	High Similarity	NPC473834
0.9	High Similarity	NPC218533
0.9	High Similarity	NPC78830
0.8994	High Similarity	NPC50394
0.8976	High Similarity	NPC130955
0.8947	High Similarity	NPC247964
0.8947	High Similarity	NPC158226
0.8941	High Similarity	NPC165979
0.8941	High Similarity	NPC476279
0.8941	High Similarity	NPC163130
0.8941	High Similarity	NPC247136
0.8929	High Similarity	NPC133065
0.8916	High Similarity	NPC195832
0.8909	High Similarity	NPC45131
0.8895	High Similarity	NPC37606
0.8889	High Similarity	NPC72696
0.8889	High Similarity	NPC281835
0.8882	High Similarity	NPC247973
0.8882	High Similarity	NPC234331
0.8876	High Similarity	NPC39306
0.8855	High Similarity	NPC287979
0.8855	High Similarity	NPC176665
0.8855	High Similarity	NPC305663
0.8855	High Similarity	NPC163524
0.8851	High Similarity	NPC77179
0.8851	High Similarity	NPC23553
0.8844	High Similarity	NPC227906
0.8841	High Similarity	NPC125300
0.8837	High Similarity	NPC476370
0.883	High Similarity	NPC99613
0.883	High Similarity	NPC49487
0.8827	High Similarity	NPC60848
0.8824	High Similarity	NPC29160
0.8824	High Similarity	NPC277480
0.8817	High Similarity	NPC89131
0.8807	High Similarity	NPC240508
0.8802	High Similarity	NPC300943
0.8802	High Similarity	NPC176300
0.8802	High Similarity	NPC253634
0.8802	High Similarity	NPC105242
0.8802	High Similarity	NPC22472
0.8802	High Similarity	NPC115798
0.8802	High Similarity	NPC18772
0.8802	High Similarity	NPC4481
0.8802	High Similarity	NPC204854
0.8802	High Similarity	NPC288669
0.8802	High Similarity	NPC193842
0.8802	High Similarity	NPC7846
0.8802	High Similarity	NPC25495
0.8802	High Similarity	NPC9609
0.8802	High Similarity	NPC152166
0.8802	High Similarity	NPC18607
0.8802	High Similarity	NPC261004
0.8802	High Similarity	NPC191459
0.8802	High Similarity	NPC19687
0.8802	High Similarity	NPC130894
0.8802	High Similarity	NPC143828
0.8795	High Similarity	NPC247017
0.8795	High Similarity	NPC245546
0.8795	High Similarity	NPC43243
0.8795	High Similarity	NPC98661
0.8795	High Similarity	NPC266960
0.8793	High Similarity	NPC164384
0.8793	High Similarity	NPC107244
0.8786	High Similarity	NPC310794
0.8786	High Similarity	NPC476374
0.8779	High Similarity	NPC28042
0.8779	High Similarity	NPC124470
0.8779	High Similarity	NPC109827
0.8772	High Similarity	NPC76482
0.8765	High Similarity	NPC37183
0.8757	High Similarity	NPC471745
0.875	High Similarity	NPC471744
0.875	High Similarity	NPC300680
0.8743	High Similarity	NPC93376
0.8743	High Similarity	NPC110070
0.8743	High Similarity	NPC472438
0.8743	High Similarity	NPC227192
0.8743	High Similarity	NPC203891
0.8743	High Similarity	NPC221820
0.8743	High Similarity	NPC78302
0.8743	High Similarity	NPC185526
0.8743	High Similarity	NPC189179
0.8743	High Similarity	NPC101830
0.8743	High Similarity	NPC224137
0.8743	High Similarity	NPC75215
0.8743	High Similarity	NPC29841
0.8743	High Similarity	NPC235215
0.8743	High Similarity	NPC7973
0.8736	High Similarity	NPC53917
0.8735	High Similarity	NPC201451
0.8735	High Similarity	NPC80489
0.8735	High Similarity	NPC214138
0.8735	High Similarity	NPC44079
0.8735	High Similarity	NPC26227
0.8728	High Similarity	NPC248593
0.8728	High Similarity	NPC28589
0.8727	High Similarity	NPC27208
0.8727	High Similarity	NPC304954
0.872	High Similarity	NPC260582
0.8713	High Similarity	NPC272560
0.8706	High Similarity	NPC67959
0.8701	High Similarity	NPC246153
0.8701	High Similarity	NPC228209
0.8698	High Similarity	NPC231758
0.8698	High Similarity	NPC308992
0.8698	High Similarity	NPC112418
0.8693	High Similarity	NPC476273
0.869	High Similarity	NPC55738
0.869	High Similarity	NPC154304
0.869	High Similarity	NPC190487
0.8683	High Similarity	NPC137100
0.8683	High Similarity	NPC49824
0.8683	High Similarity	NPC55619
0.8683	High Similarity	NPC100916
0.8683	High Similarity	NPC200388
0.8683	High Similarity	NPC178854
0.8683	High Similarity	NPC265511
0.8683	High Similarity	NPC292107
0.8683	High Similarity	NPC474520
0.8683	High Similarity	NPC268161
0.8675	High Similarity	NPC167091
0.8675	High Similarity	NPC88645
0.8675	High Similarity	NPC292214
0.8675	High Similarity	NPC206238
0.8675	High Similarity	NPC271779
0.8671	High Similarity	NPC131866
0.8667	High Similarity	NPC251110
0.8667	High Similarity	NPC225731
0.8659	High Similarity	NPC174486
0.8655	High Similarity	NPC280893
0.8655	High Similarity	NPC204088
0.8655	High Similarity	NPC259007
0.8655	High Similarity	NPC187923
0.8655	High Similarity	NPC291110
0.8655	High Similarity	NPC329215
0.8655	High Similarity	NPC8070
0.8652	High Similarity	NPC476170
0.8647	High Similarity	NPC294965
0.8644	High Similarity	NPC97523
0.8639	High Similarity	NPC188967
0.8639	High Similarity	NPC246478
0.8639	High Similarity	NPC263449
0.8636	High Similarity	NPC475783
0.8636	High Similarity	NPC476773
0.8636	High Similarity	NPC246877
0.8631	High Similarity	NPC99597
0.8631	High Similarity	NPC210084
0.8629	High Similarity	NPC224165
0.8629	High Similarity	NPC99591
0.8629	High Similarity	NPC289244
0.8629	High Similarity	NPC245975
0.8623	High Similarity	NPC276059
0.8623	High Similarity	NPC122623

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC98546 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	351
0.1-0.2	960
0.2-0.3	1770
0.3-0.4	2651
0.4-0.5	1952
0.5-0.6	967
0.6-0.7	349
0.7-0.8	130
0.8-0.85	26
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8683	High Similarity	NPD3882	Suspended
0.8563	High Similarity	NPD2801	Approved
0.8538	High Similarity	NPD6232	Discontinued
0.8521	High Similarity	NPD3749	Approved
0.8512	High Similarity	NPD3817	Phase 2
0.8497	Intermediate Similarity	NPD7473	Discontinued
0.8439	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8439	Intermediate Similarity	NPD6166	Phase 2
0.8439	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8418	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.84	Intermediate Similarity	NPD5844	Phase 1
0.8393	Intermediate Similarity	NPD1934	Approved
0.8364	Intermediate Similarity	NPD1512	Approved
0.8363	Intermediate Similarity	NPD919	Approved
0.8353	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8343	Intermediate Similarity	NPD1465	Phase 2
0.8343	Intermediate Similarity	NPD3818	Discontinued
0.8276	Intermediate Similarity	NPD3926	Phase 2
0.8266	Intermediate Similarity	NPD1247	Approved
0.8242	Intermediate Similarity	NPD1511	Approved
0.8202	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8198	Intermediate Similarity	NPD7075	Discontinued
0.8166	Intermediate Similarity	NPD6599	Discontinued
0.8156	Intermediate Similarity	NPD6559	Discontinued
0.8142	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8103	Intermediate Similarity	NPD5494	Approved
0.8081	Intermediate Similarity	NPD5402	Approved
0.8024	Intermediate Similarity	NPD6799	Approved
0.8023	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6797	Phase 2
0.7965	Intermediate Similarity	NPD6801	Discontinued
0.7956	Intermediate Similarity	NPD7251	Discontinued
0.7944	Intermediate Similarity	NPD7074	Phase 3
0.7912	Intermediate Similarity	NPD7808	Phase 3
0.7895	Intermediate Similarity	NPD3226	Approved
0.7889	Intermediate Similarity	NPD7054	Approved
0.7882	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD6959	Discontinued
0.7845	Intermediate Similarity	NPD7472	Approved
0.7821	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD7819	Suspended
0.7803	Intermediate Similarity	NPD7411	Suspended
0.7784	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD1243	Approved
0.7778	Intermediate Similarity	NPD920	Approved
0.7771	Intermediate Similarity	NPD2344	Approved
0.7766	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD7768	Phase 2
0.7684	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD447	Suspended
0.7674	Intermediate Similarity	NPD5403	Approved
0.7661	Intermediate Similarity	NPD5401	Approved
0.7661	Intermediate Similarity	NPD2533	Approved
0.7661	Intermediate Similarity	NPD2534	Approved
0.7661	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD2532	Approved
0.7654	Intermediate Similarity	NPD7199	Phase 2
0.7647	Intermediate Similarity	NPD8434	Phase 2
0.7644	Intermediate Similarity	NPD4380	Phase 2
0.764	Intermediate Similarity	NPD6234	Discontinued
0.7636	Intermediate Similarity	NPD1607	Approved
0.7633	Intermediate Similarity	NPD3750	Approved
0.7622	Intermediate Similarity	NPD943	Approved
0.7619	Intermediate Similarity	NPD1549	Phase 2
0.7596	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD6190	Approved
0.7588	Intermediate Similarity	NPD2309	Approved
0.7571	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD4287	Approved
0.756	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD1510	Phase 2
0.7544	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7541	Intermediate Similarity	NPD3751	Discontinued
0.7515	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD1240	Approved
0.75	Intermediate Similarity	NPD1551	Phase 2
0.75	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2935	Discontinued
0.7471	Intermediate Similarity	NPD2800	Approved
0.747	Intermediate Similarity	NPD230	Phase 1
0.7458	Intermediate Similarity	NPD37	Approved
0.7456	Intermediate Similarity	NPD2346	Discontinued
0.744	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD4965	Approved
0.743	Intermediate Similarity	NPD4966	Approved
0.743	Intermediate Similarity	NPD4967	Phase 2
0.7427	Intermediate Similarity	NPD4628	Phase 3
0.7399	Intermediate Similarity	NPD7390	Discontinued
0.7396	Intermediate Similarity	NPD2796	Approved
0.7394	Intermediate Similarity	NPD8313	Approved
0.7394	Intermediate Similarity	NPD8312	Approved
0.7374	Intermediate Similarity	NPD7435	Discontinued
0.7368	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD7228	Approved
0.7337	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD3748	Approved
0.733	Intermediate Similarity	NPD1653	Approved
0.7322	Intermediate Similarity	NPD3787	Discontinued
0.7277	Intermediate Similarity	NPD8150	Discontinued
0.7273	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD1471	Phase 3
0.7245	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD2799	Discontinued
0.7225	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD6779	Approved
0.7222	Intermediate Similarity	NPD6780	Approved
0.7222	Intermediate Similarity	NPD6776	Approved
0.7222	Intermediate Similarity	NPD6781	Approved
0.7222	Intermediate Similarity	NPD6778	Approved
0.7222	Intermediate Similarity	NPD6782	Approved
0.7222	Intermediate Similarity	NPD6777	Approved
0.7212	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD7783	Phase 2
0.7195	Intermediate Similarity	NPD1203	Approved
0.7193	Intermediate Similarity	NPD5408	Approved
0.7193	Intermediate Similarity	NPD5404	Approved
0.7193	Intermediate Similarity	NPD5406	Approved
0.7193	Intermediate Similarity	NPD5405	Approved
0.7192	Intermediate Similarity	NPD8151	Discontinued
0.7186	Intermediate Similarity	NPD2313	Discontinued
0.7186	Intermediate Similarity	NPD3764	Approved
0.716	Intermediate Similarity	NPD1933	Approved
0.7159	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD7874	Approved
0.7151	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6233	Phase 2
0.7143	Intermediate Similarity	NPD5953	Discontinued
0.7135	Intermediate Similarity	NPD4308	Phase 3
0.7135	Intermediate Similarity	NPD7229	Phase 3
0.7135	Intermediate Similarity	NPD5711	Approved
0.7135	Intermediate Similarity	NPD5710	Approved
0.7126	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD7685	Pre-registration
0.7101	Intermediate Similarity	NPD1613	Approved
0.7101	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD6100	Approved
0.7093	Intermediate Similarity	NPD6099	Approved
0.7088	Intermediate Similarity	NPD2296	Approved
0.7083	Intermediate Similarity	NPD411	Approved
0.7083	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6798	Discontinued
0.7079	Intermediate Similarity	NPD7871	Phase 2
0.7079	Intermediate Similarity	NPD7870	Phase 2
0.7074	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7286	Phase 2
0.703	Intermediate Similarity	NPD7696	Phase 3
0.703	Intermediate Similarity	NPD7697	Approved
0.703	Intermediate Similarity	NPD7698	Approved
0.7012	Intermediate Similarity	NPD9717	Approved
0.7012	Intermediate Similarity	NPD9269	Phase 2
0.7005	Intermediate Similarity	NPD5242	Approved
0.7	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD2354	Approved
0.6989	Remote Similarity	NPD8127	Discontinued
0.6982	Remote Similarity	NPD3268	Approved
0.6981	Remote Similarity	NPD7907	Approved
0.6979	Remote Similarity	NPD7549	Discontinued
0.6976	Remote Similarity	NPD7701	Phase 2
0.6973	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6534	Approved
0.697	Remote Similarity	NPD6535	Approved
0.6968	Remote Similarity	NPD2403	Approved
0.6964	Remote Similarity	NPD6832	Phase 2
0.6959	Remote Similarity	NPD6355	Discontinued
0.6959	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7039	Approved
0.6927	Remote Similarity	NPD7038	Approved
0.6927	Remote Similarity	NPD7240	Approved
0.6923	Remote Similarity	NPD3027	Phase 3
0.6923	Remote Similarity	NPD7095	Approved
0.6909	Remote Similarity	NPD1608	Approved
0.6906	Remote Similarity	NPD7458	Discontinued
0.6905	Remote Similarity	NPD9494	Approved
0.6901	Remote Similarity	NPD4307	Phase 2
0.6901	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD7177	Discontinued
0.6895	Remote Similarity	NPD2163	Approved
0.6891	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD2797	Approved
0.6875	Remote Similarity	NPD7801	Approved
0.6866	Remote Similarity	NPD7699	Phase 2
0.6866	Remote Similarity	NPD7700	Phase 2
0.6862	Remote Similarity	NPD6808	Phase 2
0.6848	Remote Similarity	NPD422	Phase 1
0.6848	Remote Similarity	NPD8455	Phase 2
0.6837	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD7003	Approved
0.6833	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD8320	Phase 1
0.6829	Remote Similarity	NPD8319	Approved
0.6821	Remote Similarity	NPD7090	Clinical (unspecified phase)

Structure

NPC98546 OpenBabel07101719242D 29 32 0 0 0 0 0 0 0 0999 V2000 0.0850 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -3.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -1.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 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 7 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 21 2 0 0 0 0 7 28 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 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46831715
ChEMBL	CHEMBL1098561
ZINC

Physicochemical Properties

Molecular Weight:	398.06
ALogP:	-2.9971
MLogP:	2.67
XLogP:	1.102
# Rotatable Bonds:	10
Polar Surface Area:	160.82
# H-Bond Aceptor:	1
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	29

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