NPASS Natural Product

Natural Product: NPC46848

Natural Product ID:	NPC46848
Common Name:	Adenanthin F
IUPAC Name:
Synonyms:	Adenanthin F
Molecular Formula:	C24H34O7
Standard InCHIKey:	MSSKMHWUFIWCPL-FHDAQICNSA-N
Standard InCHI:	InChI=1S/C24H34O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,23+,24+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@@]31C[C@H](C(=C)C3=O)C[C@@H]2O)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11468	Senecio fuchsii	Species	Asteraceae	Eukaryota	UNPD*
NPO1618	Ovidia pillo-pillo	Species	Thymelaeaceae	Eukaryota	UNPD*
NPO12204	Sideritis marmorea	Species	Lamiaceae	Eukaryota	UNPD*
NPO10205	Aspergillus puniceus	Species	Aspergillaceae	Eukaryota	UNPD*
NPO11963	Rhamnus disperma	Species	Rhamnaceae	Eukaryota	UNPD*
NPO7357	Polypodium fauriei	Species	Polypodiaceae	Eukaryota	UNPD*
NPO6287	Cora pavonia	Species	Hygrophoraceae	Eukaryota	UNPD*
NPO6720	Rabdosia adenantha	Species	Lamiaceae	Eukaryota	UNPD*
NPO7074	Didymeles madagascariensis	Species	Buxaceae	Eukaryota	UNPD*
NPO12452	Artemisia viridis	Species	Asteraceae	Eukaryota	UNPD*
NPO6720	Rabdosia adenantha	Species	Lamiaceae	Eukaryota	TCMID*

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
NPT111	Cell Line	K562	Homo sapiens	IC50	=	3.6	ug/ml	12193013

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 NPC46848 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	162
0.1-0.2	1059
0.2-0.3	3366
0.3-0.4	5785
0.4-0.5	9182
0.5-0.6	4303
0.6-0.7	4064
0.7-0.8	2543
0.8-0.85	220
0.85-0.9	128
0.9-0.95	50
0.95-1	27

Similarity Score	Similarity Level	Natural Product ID
0.9894	High Similarity	NPC275990
0.9785	High Similarity	NPC98837
0.9785	High Similarity	NPC20479
0.9785	High Similarity	NPC471038
0.9785	High Similarity	NPC162459
0.9785	High Similarity	NPC38471
0.9785	High Similarity	NPC38296
0.9785	High Similarity	NPC28864
0.9684	High Similarity	NPC214946
0.9684	High Similarity	NPC88203
0.9684	High Similarity	NPC246736
0.9684	High Similarity	NPC304832
0.9684	High Similarity	NPC148628
0.9684	High Similarity	NPC286519
0.9684	High Similarity	NPC76866
0.9681	High Similarity	NPC293866
0.9588	High Similarity	NPC200957
0.9588	High Similarity	NPC138908
0.9583	High Similarity	NPC87927
0.9579	High Similarity	NPC163963
0.9579	High Similarity	NPC52899
0.9579	High Similarity	NPC289148
0.9574	High Similarity	NPC474793
0.9574	High Similarity	NPC89099
0.957	High Similarity	NPC329910
0.957	High Similarity	NPC29410
0.957	High Similarity	NPC200054
0.949	High Similarity	NPC166993
0.949	High Similarity	NPC176949
0.949	High Similarity	NPC201908
0.9474	High Similarity	NPC287676
0.9468	High Similarity	NPC10864
0.9462	High Similarity	NPC98639
0.9462	High Similarity	NPC470232
0.9462	High Similarity	NPC470229
0.9394	High Similarity	NPC112895
0.9394	High Similarity	NPC218123
0.9394	High Similarity	NPC231278
0.9394	High Similarity	NPC273155
0.9381	High Similarity	NPC122811
0.9381	High Similarity	NPC209298
0.9381	High Similarity	NPC139347
0.9381	High Similarity	NPC277074
0.9375	High Similarity	NPC236585
0.9368	High Similarity	NPC78427
0.9368	High Similarity	NPC16911
0.9355	High Similarity	NPC470385
0.9355	High Similarity	NPC470386
0.9355	High Similarity	NPC47853
0.9355	High Similarity	NPC475118
0.9286	High Similarity	NPC84928
0.9286	High Similarity	NPC98603
0.9286	High Similarity	NPC301787
0.9271	High Similarity	NPC470388
0.9247	High Similarity	NPC294263
0.9192	High Similarity	NPC295366
0.9192	High Similarity	NPC37600
0.9192	High Similarity	NPC222833
0.9184	High Similarity	NPC96217
0.9184	High Similarity	NPC216114
0.9175	High Similarity	NPC121218
0.9175	High Similarity	NPC148279
0.9175	High Similarity	NPC471790
0.9175	High Similarity	NPC253886
0.9175	High Similarity	NPC252614
0.9158	High Similarity	NPC470387
0.9158	High Similarity	NPC13949
0.914	High Similarity	NPC198242
0.914	High Similarity	NPC211403
0.914	High Similarity	NPC470230
0.914	High Similarity	NPC250753
0.9082	High Similarity	NPC170615
0.9072	High Similarity	NPC94906
0.9072	High Similarity	NPC267921
0.9053	High Similarity	NPC210214
0.901	High Similarity	NPC63841
0.9	High Similarity	NPC4115
0.898	High Similarity	NPC71706
0.898	High Similarity	NPC14634
0.8969	High Similarity	NPC472028
0.8969	High Similarity	NPC26270
0.8947	High Similarity	NPC129004
0.8947	High Similarity	NPC215271
0.8947	High Similarity	NPC289539
0.8947	High Similarity	NPC29247
0.8947	High Similarity	NPC101233
0.8947	High Similarity	NPC261333
0.8947	High Similarity	NPC292374
0.8947	High Similarity	NPC153775
0.8947	High Similarity	NPC111524
0.8947	High Similarity	NPC91772
0.8947	High Similarity	NPC104371
0.8932	High Similarity	NPC329953
0.8925	High Similarity	NPC471043
0.8922	High Similarity	NPC469983
0.8911	High Similarity	NPC88833
0.8911	High Similarity	NPC61071
0.8911	High Similarity	NPC186054
0.8911	High Similarity	NPC96333
0.89	High Similarity	NPC202793
0.89	High Similarity	NPC474558
0.89	High Similarity	NPC13149
0.89	High Similarity	NPC47281
0.89	High Similarity	NPC96268
0.8889	High Similarity	NPC124544
0.8889	High Similarity	NPC309388
0.8889	High Similarity	NPC475803
0.8878	High Similarity	NPC293890
0.8878	High Similarity	NPC37047
0.8878	High Similarity	NPC180733
0.8878	High Similarity	NPC41971
0.8866	High Similarity	NPC111187
0.8866	High Similarity	NPC253586
0.8866	High Similarity	NPC190080
0.8854	High Similarity	NPC288906
0.8854	High Similarity	NPC84018
0.8854	High Similarity	NPC231060
0.8854	High Similarity	NPC263135
0.8854	High Similarity	NPC138245
0.8846	High Similarity	NPC476964
0.8842	High Similarity	NPC144739
0.8842	High Similarity	NPC181594
0.8835	High Similarity	NPC320383
0.8835	High Similarity	NPC471093
0.8835	High Similarity	NPC474786
0.8835	High Similarity	NPC85391
0.8835	High Similarity	NPC137104
0.883	High Similarity	NPC80401
0.8824	High Similarity	NPC211224
0.8824	High Similarity	NPC473410
0.8824	High Similarity	NPC232133
0.8824	High Similarity	NPC471094
0.8824	High Similarity	NPC469984
0.8812	High Similarity	NPC50535
0.8812	High Similarity	NPC28791
0.88	High Similarity	NPC159442
0.88	High Similarity	NPC470310
0.88	High Similarity	NPC469985
0.8788	High Similarity	NPC75941
0.8788	High Similarity	NPC295276
0.8763	High Similarity	NPC264979
0.8763	High Similarity	NPC219353
0.8763	High Similarity	NPC135548
0.8762	High Similarity	NPC471252
0.875	High Similarity	NPC94650
0.875	High Similarity	NPC302008
0.875	High Similarity	NPC29505
0.875	High Similarity	NPC191094
0.875	High Similarity	NPC470281
0.8738	High Similarity	NPC131903
0.8738	High Similarity	NPC274827
0.8737	High Similarity	NPC299185
0.8737	High Similarity	NPC476168
0.8725	High Similarity	NPC251824
0.8725	High Similarity	NPC86852
0.8725	High Similarity	NPC471474
0.8713	High Similarity	NPC101842
0.871	High Similarity	NPC153604
0.871	High Similarity	NPC259009
0.8687	High Similarity	NPC127408
0.8687	High Similarity	NPC108371
0.8687	High Similarity	NPC291785
0.8673	High Similarity	NPC96839
0.8667	High Similarity	NPC474927
0.8654	High Similarity	NPC100908
0.8654	High Similarity	NPC49730
0.8654	High Similarity	NPC98069
0.8646	High Similarity	NPC199543
0.8646	High Similarity	NPC244356
0.8646	High Similarity	NPC59170
0.8646	High Similarity	NPC224060
0.8641	High Similarity	NPC469733
0.8641	High Similarity	NPC55973
0.8641	High Similarity	NPC469729
0.8632	High Similarity	NPC261994
0.8632	High Similarity	NPC149761
0.8632	High Similarity	NPC180849
0.8632	High Similarity	NPC470378
0.8627	High Similarity	NPC103172
0.8627	High Similarity	NPC56656
0.8627	High Similarity	NPC12823
0.8627	High Similarity	NPC307660
0.8627	High Similarity	NPC130511
0.8627	High Similarity	NPC265127
0.8627	High Similarity	NPC164600
0.8614	High Similarity	NPC312900
0.8602	High Similarity	NPC471042
0.86	High Similarity	NPC39683
0.8571	High Similarity	NPC213320
0.8571	High Similarity	NPC140242
0.8571	High Similarity	NPC234564
0.8571	High Similarity	NPC104568
0.8558	High Similarity	NPC102741
0.8558	High Similarity	NPC469744
0.8557	High Similarity	NPC272635
0.8557	High Similarity	NPC469982
0.8557	High Similarity	NPC169751
0.8544	High Similarity	NPC67745
0.8544	High Similarity	NPC471461
0.8544	High Similarity	NPC469746

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC46848 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	1839
0.2-0.3	3698
0.3-0.4	2202
0.4-0.5	730
0.5-0.6	244
0.6-0.7	167
0.7-0.8	118
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8163	Intermediate Similarity	NPD8035	Phase 2
0.8163	Intermediate Similarity	NPD8034	Phase 2
0.7944	Intermediate Similarity	NPD6881	Approved
0.7944	Intermediate Similarity	NPD6899	Approved
0.7944	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD5739	Approved
0.7925	Intermediate Similarity	NPD7128	Approved
0.7925	Intermediate Similarity	NPD6675	Approved
0.7925	Intermediate Similarity	NPD6402	Approved
0.7917	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.789	Intermediate Similarity	NPD6650	Approved
0.789	Intermediate Similarity	NPD6649	Approved
0.787	Intermediate Similarity	NPD6373	Approved
0.787	Intermediate Similarity	NPD6372	Approved
0.785	Intermediate Similarity	NPD5697	Approved
0.7807	Intermediate Similarity	NPD6319	Approved
0.7798	Intermediate Similarity	NPD7290	Approved
0.7798	Intermediate Similarity	NPD6883	Approved
0.7798	Intermediate Similarity	NPD7102	Approved
0.7778	Intermediate Similarity	NPD7320	Approved
0.7727	Intermediate Similarity	NPD6869	Approved
0.7727	Intermediate Similarity	NPD8130	Phase 1
0.7727	Intermediate Similarity	NPD6847	Approved
0.7727	Intermediate Similarity	NPD6617	Approved
0.7723	Intermediate Similarity	NPD6399	Phase 3
0.7706	Intermediate Similarity	NPD6012	Approved
0.7706	Intermediate Similarity	NPD6013	Approved
0.7706	Intermediate Similarity	NPD6014	Approved
0.7692	Intermediate Similarity	NPD7492	Approved
0.7692	Intermediate Similarity	NPD7638	Approved
0.7685	Intermediate Similarity	NPD5701	Approved
0.7658	Intermediate Similarity	NPD8297	Approved
0.7658	Intermediate Similarity	NPD6882	Approved
0.7652	Intermediate Similarity	NPD6054	Approved
0.7647	Intermediate Similarity	NPD7736	Approved
0.7627	Intermediate Similarity	NPD6616	Approved
0.7624	Intermediate Similarity	NPD6079	Approved
0.7619	Intermediate Similarity	NPD7640	Approved
0.7619	Intermediate Similarity	NPD7639	Approved
0.7615	Intermediate Similarity	NPD6011	Approved
0.76	Intermediate Similarity	NPD5328	Approved
0.7596	Intermediate Similarity	NPD7902	Approved
0.7593	Intermediate Similarity	NPD6008	Approved
0.7589	Intermediate Similarity	NPD4632	Approved
0.7563	Intermediate Similarity	NPD7078	Approved
0.7553	Intermediate Similarity	NPD6118	Approved
0.7553	Intermediate Similarity	NPD6114	Approved
0.7553	Intermediate Similarity	NPD6115	Approved
0.7553	Intermediate Similarity	NPD6697	Approved
0.7521	Intermediate Similarity	NPD6370	Approved
0.75	Intermediate Similarity	NPD6059	Approved
0.7477	Intermediate Similarity	NPD4634	Approved
0.7476	Intermediate Similarity	NPD7748	Approved
0.7458	Intermediate Similarity	NPD8328	Phase 3
0.7453	Intermediate Similarity	NPD5285	Approved
0.7453	Intermediate Similarity	NPD5286	Approved
0.7453	Intermediate Similarity	NPD4696	Approved
0.7451	Intermediate Similarity	NPD7515	Phase 2
0.7447	Intermediate Similarity	NPD6116	Phase 1
0.7438	Intermediate Similarity	NPD7319	Approved
0.7436	Intermediate Similarity	NPD6015	Approved
0.7436	Intermediate Similarity	NPD6016	Approved
0.7429	Intermediate Similarity	NPD4755	Approved
0.7417	Intermediate Similarity	NPD8293	Discontinued
0.7411	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6009	Approved
0.7391	Intermediate Similarity	NPD7115	Discovery
0.7373	Intermediate Similarity	NPD5988	Approved
0.7347	Intermediate Similarity	NPD4788	Approved
0.734	Intermediate Similarity	NPD6117	Approved
0.7333	Intermediate Similarity	NPD5221	Approved
0.7333	Intermediate Similarity	NPD4697	Phase 3
0.7333	Intermediate Similarity	NPD5222	Approved
0.7333	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5226	Approved
0.7315	Intermediate Similarity	NPD5225	Approved
0.7315	Intermediate Similarity	NPD4633	Approved
0.7315	Intermediate Similarity	NPD5224	Approved
0.7315	Intermediate Similarity	NPD5211	Phase 2
0.7311	Intermediate Similarity	NPD7604	Phase 2
0.7308	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7900	Approved
0.7304	Intermediate Similarity	NPD6274	Approved
0.73	Intermediate Similarity	NPD3618	Phase 1
0.729	Intermediate Similarity	NPD4700	Approved
0.7288	Intermediate Similarity	NPD5983	Phase 2
0.7281	Intermediate Similarity	NPD8133	Approved
0.7265	Intermediate Similarity	NPD7101	Approved
0.7265	Intermediate Similarity	NPD7100	Approved
0.7264	Intermediate Similarity	NPD6083	Phase 2
0.7264	Intermediate Similarity	NPD5173	Approved
0.7264	Intermediate Similarity	NPD6084	Phase 2
0.7248	Intermediate Similarity	NPD5175	Approved
0.7248	Intermediate Similarity	NPD5174	Approved
0.7241	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD3703	Phase 2
0.7222	Intermediate Similarity	NPD5223	Approved
0.719	Intermediate Similarity	NPD6336	Discontinued
0.719	Intermediate Similarity	NPD7507	Approved
0.7182	Intermediate Similarity	NPD5141	Approved
0.7179	Intermediate Similarity	NPD6335	Approved
0.7156	Intermediate Similarity	NPD7632	Discontinued
0.7155	Intermediate Similarity	NPD6868	Approved
0.7143	Intermediate Similarity	NPD6921	Approved
0.7128	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6411	Approved
0.71	Intermediate Similarity	NPD4786	Approved
0.7094	Intermediate Similarity	NPD6317	Approved
0.708	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD6412	Phase 2
0.7048	Intermediate Similarity	NPD4202	Approved
0.7037	Intermediate Similarity	NPD5696	Approved
0.7037	Intermediate Similarity	NPD4225	Approved
0.7034	Intermediate Similarity	NPD6313	Approved
0.7034	Intermediate Similarity	NPD6314	Approved
0.7018	Intermediate Similarity	NPD5955	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6908	Approved
0.7	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6909	Approved
0.6991	Remote Similarity	NPD6686	Approved
0.6991	Remote Similarity	NPD4730	Approved
0.6991	Remote Similarity	NPD4729	Approved
0.6991	Remote Similarity	NPD5128	Approved
0.699	Remote Similarity	NPD5737	Approved
0.699	Remote Similarity	NPD6672	Approved
0.699	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD4768	Approved
0.6964	Remote Similarity	NPD4767	Approved
0.6961	Remote Similarity	NPD5330	Approved
0.6961	Remote Similarity	NPD7521	Approved
0.6961	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD7146	Approved
0.6961	Remote Similarity	NPD6684	Approved
0.6961	Remote Similarity	NPD7334	Approved
0.6961	Remote Similarity	NPD6409	Approved
0.6952	Remote Similarity	NPD7637	Suspended
0.6937	Remote Similarity	NPD4754	Approved
0.6935	Remote Similarity	NPD6033	Approved
0.6923	Remote Similarity	NPD6101	Approved
0.6923	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD5695	Phase 3
0.6916	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.69	Remote Similarity	NPD3667	Approved
0.6893	Remote Similarity	NPD3573	Approved
0.6887	Remote Similarity	NPD5778	Approved
0.6887	Remote Similarity	NPD5779	Approved
0.687	Remote Similarity	NPD5250	Approved
0.687	Remote Similarity	NPD5251	Approved
0.687	Remote Similarity	NPD5248	Approved
0.687	Remote Similarity	NPD5249	Phase 3
0.687	Remote Similarity	NPD5247	Approved
0.6869	Remote Similarity	NPD7525	Registered
0.6827	Remote Similarity	NPD6903	Approved
0.681	Remote Similarity	NPD5217	Approved
0.681	Remote Similarity	NPD5215	Approved
0.681	Remote Similarity	NPD5216	Approved
0.6765	Remote Similarity	NPD3666	Approved
0.6765	Remote Similarity	NPD3665	Phase 1
0.6765	Remote Similarity	NPD3133	Approved
0.6762	Remote Similarity	NPD4753	Phase 2
0.6759	Remote Similarity	NPD5210	Approved
0.6759	Remote Similarity	NPD4629	Approved
0.6759	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD1700	Approved
0.6754	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD6053	Discontinued
0.675	Remote Similarity	NPD7328	Approved
0.675	Remote Similarity	NPD7327	Approved
0.6726	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD5135	Approved
0.6724	Remote Similarity	NPD5169	Approved
0.6718	Remote Similarity	NPD6334	Approved
0.6718	Remote Similarity	NPD6333	Approved
0.6702	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6696	Remote Similarity	NPD5168	Approved
0.6694	Remote Similarity	NPD7516	Approved
0.6667	Remote Similarity	NPD5127	Approved
0.6636	Remote Similarity	NPD5284	Approved
0.6636	Remote Similarity	NPD5281	Approved
0.6604	Remote Similarity	NPD6904	Approved
0.6604	Remote Similarity	NPD6673	Approved
0.6604	Remote Similarity	NPD6080	Approved
0.6585	Remote Similarity	NPD8379	Approved
0.6585	Remote Similarity	NPD8335	Approved
0.6585	Remote Similarity	NPD8380	Approved
0.6585	Remote Similarity	NPD8378	Approved
0.6585	Remote Similarity	NPD8296	Approved
0.6581	Remote Similarity	NPD6371	Approved
0.6569	Remote Similarity	NPD6435	Approved
0.6562	Remote Similarity	NPD6081	Approved
0.6562	Remote Similarity	NPD5777	Approved
0.6559	Remote Similarity	NPD4224	Phase 2
0.6531	Remote Similarity	NPD3702	Approved
0.6514	Remote Similarity	NPD6001	Approved
0.6514	Remote Similarity	NPD5282	Discontinued

Structure

CID46848 OpenBabel06191715382D 31 34 0 0 1 0 0 0 0 0999 V2000 2.1183 -0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 2.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 -0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -1.3545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7819 -1.3545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5639 0.9029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3459 -0.4515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1279 0.9029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7820 -0.4515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9030 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6453 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -1.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 -1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 0.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 1.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 25 2 0 0 0 0 12 30 1 0 0 0 0 13 26 2 0 0 0 0 13 31 1 0 0 0 0 14 7 1 6 0 0 0 15 20 1 0 0 0 0 15 27 1 6 0 0 0 16 22 1 0 0 0 0 16 23 1 1 0 0 0 17 23 1 1 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 6 0 0 0 19 24 1 6 0 0 0 19 31 1 0 0 0 0 20 23 1 1 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 23 6 1 1 0 0 0 24 10 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10873754
ChEMBL	CHEMBL484246
ZINC

Physicochemical Properties

Molecular Weight:	434.23
ALogP:	-0.2434
MLogP:	3.33
XLogP:	1.358
# Rotatable Bonds:	11
Polar Surface Area:	110.13
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	31

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