NPASS Natural Product

Natural Product: NPC186054

Natural Product ID:	NPC186054
Common Name:	Longikaurin E
IUPAC Name:
Synonyms:	Longikaurin E
Molecular Formula:	C22H30O6
Standard InCHIKey:	VLCMAXYGZMNIMT-HFMLIDFKSA-N
Standard InCHI:	InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@]3(OC1)O)O)(C)C)C(=O)C2=C
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
NPO18055	Isodon adenolomus	Species	Lamiaceae	Eukaryota	Aerial parts	Shangrila, Yunnan Province, China	2008-AUG	PMID[21534539]
NPO13628	Rabdosia longituba	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	1800	nM	21534539
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	1900	nM	21534539
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3900	nM	21534539
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	1900	nM	21534539
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	2400	nM	21534539

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 NPC186054 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	166
0.1-0.2	1087
0.2-0.3	3373
0.3-0.4	5734
0.4-0.5	9313
0.5-0.6	4523
0.6-0.7	4098
0.7-0.8	2262
0.8-0.85	190
0.85-0.9	84
0.9-0.95	44
0.95-1	15

Similarity Score	Similarity Level	Natural Product ID
0.9899	High Similarity	NPC63841
0.9798	High Similarity	NPC471474
0.9703	High Similarity	NPC471093
0.97	High Similarity	NPC469984
0.97	High Similarity	NPC473410
0.97	High Similarity	NPC471094
0.9697	High Similarity	NPC56656
0.9608	High Similarity	NPC29505
0.951	High Similarity	NPC85391
0.951	High Similarity	NPC137104
0.951	High Similarity	NPC474786
0.951	High Similarity	NPC320383
0.9505	High Similarity	NPC55973
0.95	High Similarity	NPC130511
0.95	High Similarity	NPC307660
0.9495	High Similarity	NPC209298
0.9495	High Similarity	NPC139347
0.9495	High Similarity	NPC277074
0.9423	High Similarity	NPC471252
0.9417	High Similarity	NPC213320
0.9412	High Similarity	NPC274827
0.9412	High Similarity	NPC102741
0.9412	High Similarity	NPC131903
0.9406	High Similarity	NPC67745
0.9406	High Similarity	NPC471461
0.9388	High Similarity	NPC470388
0.9327	High Similarity	NPC473352
0.9327	High Similarity	NPC474927
0.9327	High Similarity	NPC473397
0.932	High Similarity	NPC473324
0.9314	High Similarity	NPC89860
0.9314	High Similarity	NPC189663
0.93	High Similarity	NPC122811
0.9238	High Similarity	NPC132668
0.9231	High Similarity	NPC122339
0.9223	High Similarity	NPC252679
0.9223	High Similarity	NPC118721
0.9216	High Similarity	NPC166993
0.9159	High Similarity	NPC473304
0.9151	High Similarity	NPC243354
0.9143	High Similarity	NPC473303
0.9143	High Similarity	NPC471245
0.9135	High Similarity	NPC471476
0.9126	High Similarity	NPC273155
0.9118	High Similarity	NPC200957
0.9118	High Similarity	NPC138908
0.91	High Similarity	NPC14634
0.91	High Similarity	NPC252614
0.9091	High Similarity	NPC471038
0.9065	High Similarity	NPC88945
0.9065	High Similarity	NPC229752
0.9057	High Similarity	NPC471248
0.9057	High Similarity	NPC194273
0.9048	High Similarity	NPC471243
0.9048	High Similarity	NPC63244
0.902	High Similarity	NPC202793
0.902	High Similarity	NPC301787
0.901	High Similarity	NPC475803
0.901	High Similarity	NPC309388
0.8981	High Similarity	NPC78836
0.898	High Similarity	NPC470232
0.8962	High Similarity	NPC145625
0.8962	High Similarity	NPC471244
0.8942	High Similarity	NPC112895
0.8942	High Similarity	NPC218123
0.8942	High Similarity	NPC231278
0.8942	High Similarity	NPC232133
0.8932	High Similarity	NPC222833
0.8911	High Similarity	NPC46848
0.89	High Similarity	NPC474793
0.8889	High Similarity	NPC200054
0.8889	High Similarity	NPC29410
0.8889	High Similarity	NPC329910
0.8879	High Similarity	NPC94141
0.8879	High Similarity	NPC320118
0.8878	High Similarity	NPC470386
0.8878	High Similarity	NPC475118
0.8878	High Similarity	NPC470385
0.8868	High Similarity	NPC329953
0.8868	High Similarity	NPC56025
0.8857	High Similarity	NPC469983
0.8846	High Similarity	NPC96333
0.8846	High Similarity	NPC88833
0.8824	High Similarity	NPC275990
0.8812	High Similarity	NPC267921
0.8796	High Similarity	NPC17165
0.8788	High Similarity	NPC470229
0.8788	High Similarity	NPC98639
0.8785	High Similarity	NPC157929
0.8785	High Similarity	NPC205534
0.8762	High Similarity	NPC469733
0.8762	High Similarity	NPC469729
0.875	High Similarity	NPC12823
0.875	High Similarity	NPC164600
0.875	High Similarity	NPC4115
0.875	High Similarity	NPC103172
0.8738	High Similarity	NPC96217
0.8738	High Similarity	NPC87927
0.8725	High Similarity	NPC289148
0.8725	High Similarity	NPC52899
0.8725	High Similarity	NPC148279
0.8725	High Similarity	NPC236585
0.8725	High Similarity	NPC163963
0.8725	High Similarity	NPC471790
0.8713	High Similarity	NPC89099
0.8713	High Similarity	NPC38296
0.8713	High Similarity	NPC162459
0.8713	High Similarity	NPC38471
0.8713	High Similarity	NPC20479
0.8713	High Similarity	NPC98837
0.8713	High Similarity	NPC26270
0.8713	High Similarity	NPC28864
0.8704	High Similarity	NPC73986
0.87	High Similarity	NPC256227
0.87	High Similarity	NPC104568
0.87	High Similarity	NPC470387
0.8687	High Similarity	NPC47853
0.8673	High Similarity	NPC198242
0.8673	High Similarity	NPC211403
0.8673	High Similarity	NPC250753
0.8667	High Similarity	NPC61071
0.8667	High Similarity	NPC469746
0.8654	High Similarity	NPC474558
0.8654	High Similarity	NPC101842
0.8654	High Similarity	NPC13149
0.8641	High Similarity	NPC214946
0.8641	High Similarity	NPC286519
0.8641	High Similarity	NPC148628
0.8641	High Similarity	NPC88203
0.8641	High Similarity	NPC76866
0.8641	High Similarity	NPC304832
0.8641	High Similarity	NPC246736
0.8627	High Similarity	NPC293866
0.8627	High Similarity	NPC287676
0.8614	High Similarity	NPC10864
0.8598	High Similarity	NPC49730
0.8598	High Similarity	NPC98069
0.8558	High Similarity	NPC216114
0.8529	High Similarity	NPC78427
0.8529	High Similarity	NPC16911
0.8515	High Similarity	NPC13949
0.8505	High Similarity	NPC8431
0.8505	High Similarity	NPC469744
0.8491	Intermediate Similarity	NPC201908
0.8491	Intermediate Similarity	NPC176949
0.8485	Intermediate Similarity	NPC470230
0.8476	Intermediate Similarity	NPC84928
0.8476	Intermediate Similarity	NPC98603
0.8468	Intermediate Similarity	NPC218970
0.8447	Intermediate Similarity	NPC291785
0.8447	Intermediate Similarity	NPC127408
0.844	Intermediate Similarity	NPC472719
0.844	Intermediate Similarity	NPC207845
0.8426	Intermediate Similarity	NPC100908
0.8416	Intermediate Similarity	NPC41070
0.84	Intermediate Similarity	NPC294263
0.8384	Intermediate Similarity	NPC80401
0.8381	Intermediate Similarity	NPC159442
0.835	Intermediate Similarity	NPC288
0.835	Intermediate Similarity	NPC109059
0.8349	Intermediate Similarity	NPC94650
0.8349	Intermediate Similarity	NPC11035
0.8349	Intermediate Similarity	NPC201992
0.8349	Intermediate Similarity	NPC274833
0.8349	Intermediate Similarity	NPC272242
0.8333	Intermediate Similarity	NPC240125
0.8333	Intermediate Similarity	NPC91583
0.8317	Intermediate Similarity	NPC191094
0.8317	Intermediate Similarity	NPC302008
0.8304	Intermediate Similarity	NPC470171
0.8302	Intermediate Similarity	NPC96268
0.83	Intermediate Similarity	NPC476168
0.8286	Intermediate Similarity	NPC471254
0.8286	Intermediate Similarity	NPC470172
0.8283	Intermediate Similarity	NPC471043
0.8273	Intermediate Similarity	NPC470543
0.8273	Intermediate Similarity	NPC11252
0.8273	Intermediate Similarity	NPC243572
0.8273	Intermediate Similarity	NPC476964
0.8273	Intermediate Similarity	NPC289312
0.8269	Intermediate Similarity	NPC477655
0.8269	Intermediate Similarity	NPC477656
0.8265	Intermediate Similarity	NPC153604
0.8265	Intermediate Similarity	NPC259009
0.8252	Intermediate Similarity	NPC471241
0.8252	Intermediate Similarity	NPC96839
0.8241	Intermediate Similarity	NPC88744
0.8241	Intermediate Similarity	NPC230888
0.8241	Intermediate Similarity	NPC211224
0.8235	Intermediate Similarity	NPC231060
0.8235	Intermediate Similarity	NPC84018
0.8235	Intermediate Similarity	NPC138245
0.8235	Intermediate Similarity	NPC210214
0.823	Intermediate Similarity	NPC204552
0.823	Intermediate Similarity	NPC297179
0.823	Intermediate Similarity	NPC188667
0.823	Intermediate Similarity	NPC239293
0.8224	Intermediate Similarity	NPC37600
0.8224	Intermediate Similarity	NPC285927
0.8224	Intermediate Similarity	NPC102352

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC186054 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	175
0.1-0.2	1817
0.2-0.3	3819
0.3-0.4	2123
0.4-0.5	701
0.5-0.6	283
0.6-0.7	160
0.7-0.8	83
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7909	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD8328	Phase 3
0.7778	Intermediate Similarity	NPD6319	Approved
0.7769	Intermediate Similarity	NPD7736	Approved
0.7767	Intermediate Similarity	NPD8034	Phase 2
0.7767	Intermediate Similarity	NPD8035	Phase 2
0.7719	Intermediate Similarity	NPD8133	Approved
0.7719	Intermediate Similarity	NPD4632	Approved
0.7705	Intermediate Similarity	NPD7319	Approved
0.7679	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7672	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7672	Intermediate Similarity	NPD6009	Approved
0.7667	Intermediate Similarity	NPD7492	Approved
0.7627	Intermediate Similarity	NPD6054	Approved
0.7603	Intermediate Similarity	NPD6616	Approved
0.7603	Intermediate Similarity	NPD7507	Approved
0.7563	Intermediate Similarity	NPD6016	Approved
0.7563	Intermediate Similarity	NPD6015	Approved
0.7541	Intermediate Similarity	NPD7078	Approved
0.7525	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5988	Approved
0.75	Intermediate Similarity	NPD6370	Approved
0.75	Intermediate Similarity	NPD6412	Phase 2
0.7479	Intermediate Similarity	NPD6059	Approved
0.7398	Intermediate Similarity	NPD8293	Discontinued
0.7373	Intermediate Similarity	NPD7115	Discovery
0.7345	Intermediate Similarity	NPD5697	Approved
0.7328	Intermediate Similarity	NPD6882	Approved
0.7328	Intermediate Similarity	NPD8297	Approved
0.7304	Intermediate Similarity	NPD4634	Approved
0.7281	Intermediate Similarity	NPD6686	Approved
0.7281	Intermediate Similarity	NPD6011	Approved
0.7281	Intermediate Similarity	NPD6881	Approved
0.7281	Intermediate Similarity	NPD6899	Approved
0.7273	Intermediate Similarity	NPD5983	Phase 2
0.7257	Intermediate Similarity	NPD5739	Approved
0.7257	Intermediate Similarity	NPD7128	Approved
0.7257	Intermediate Similarity	NPD6675	Approved
0.7257	Intermediate Similarity	NPD6008	Approved
0.7257	Intermediate Similarity	NPD6402	Approved
0.7248	Intermediate Similarity	NPD7902	Approved
0.7241	Intermediate Similarity	NPD6649	Approved
0.7241	Intermediate Similarity	NPD6650	Approved
0.7217	Intermediate Similarity	NPD6372	Approved
0.7217	Intermediate Similarity	NPD6012	Approved
0.7217	Intermediate Similarity	NPD6013	Approved
0.7217	Intermediate Similarity	NPD6014	Approved
0.7217	Intermediate Similarity	NPD6373	Approved
0.7196	Intermediate Similarity	NPD6399	Phase 3
0.7193	Intermediate Similarity	NPD5701	Approved
0.7182	Intermediate Similarity	NPD7638	Approved
0.7168	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7155	Intermediate Similarity	NPD7290	Approved
0.7155	Intermediate Similarity	NPD6883	Approved
0.7155	Intermediate Similarity	NPD7102	Approved
0.7154	Intermediate Similarity	NPD7604	Phase 2
0.7131	Intermediate Similarity	NPD6921	Approved
0.713	Intermediate Similarity	NPD7320	Approved
0.713	Intermediate Similarity	NPD7748	Approved
0.7117	Intermediate Similarity	NPD7640	Approved
0.7117	Intermediate Similarity	NPD7639	Approved
0.7107	Intermediate Similarity	NPD7516	Approved
0.7103	Intermediate Similarity	NPD7515	Phase 2
0.7103	Intermediate Similarity	NPD6079	Approved
0.7094	Intermediate Similarity	NPD8130	Phase 1
0.7094	Intermediate Similarity	NPD6847	Approved
0.7094	Intermediate Similarity	NPD6869	Approved
0.7094	Intermediate Similarity	NPD6617	Approved
0.7075	Intermediate Similarity	NPD5328	Approved
0.7069	Intermediate Similarity	NPD4061	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6033	Approved
0.704	Intermediate Similarity	NPD6336	Discontinued
0.7027	Intermediate Similarity	NPD4225	Approved
0.7025	Intermediate Similarity	NPD7328	Approved
0.7025	Intermediate Similarity	NPD7327	Approved
0.7	Intermediate Similarity	NPD5222	Approved
0.7	Intermediate Similarity	NPD5221	Approved
0.7	Intermediate Similarity	NPD6114	Approved
0.7	Intermediate Similarity	NPD4697	Phase 3
0.7	Intermediate Similarity	NPD6118	Approved
0.7	Intermediate Similarity	NPD6697	Approved
0.7	Intermediate Similarity	NPD6115	Approved
0.7	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD7900	Approved
0.6972	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD5286	Approved
0.6964	Remote Similarity	NPD5285	Approved
0.6964	Remote Similarity	NPD4696	Approved
0.6952	Remote Similarity	NPD3618	Phase 1
0.6949	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD5173	Approved
0.6937	Remote Similarity	NPD4755	Approved
0.6911	Remote Similarity	NPD8294	Approved
0.6911	Remote Similarity	NPD8377	Approved
0.6903	Remote Similarity	NPD5223	Approved
0.69	Remote Similarity	NPD6116	Phase 1
0.6887	Remote Similarity	NPD3573	Approved
0.6869	Remote Similarity	NPD3703	Phase 2
0.6864	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6274	Approved
0.6855	Remote Similarity	NPD8379	Approved
0.6855	Remote Similarity	NPD8296	Approved
0.6855	Remote Similarity	NPD8033	Approved
0.6855	Remote Similarity	NPD8335	Approved
0.6855	Remote Similarity	NPD8378	Approved
0.6855	Remote Similarity	NPD8380	Approved
0.6842	Remote Similarity	NPD5224	Approved
0.6842	Remote Similarity	NPD4633	Approved
0.6842	Remote Similarity	NPD5226	Approved
0.6842	Remote Similarity	NPD5211	Phase 2
0.6842	Remote Similarity	NPD5225	Approved
0.6827	Remote Similarity	NPD4788	Approved
0.6814	Remote Similarity	NPD4700	Approved
0.6803	Remote Similarity	NPD6317	Approved
0.68	Remote Similarity	NPD6117	Approved
0.6783	Remote Similarity	NPD5174	Approved
0.6783	Remote Similarity	NPD5175	Approved
0.6748	Remote Similarity	NPD6314	Approved
0.6748	Remote Similarity	NPD6335	Approved
0.6748	Remote Similarity	NPD6313	Approved
0.6727	Remote Similarity	NPD4202	Approved
0.6724	Remote Similarity	NPD5141	Approved
0.6721	Remote Similarity	NPD6868	Approved
0.672	Remote Similarity	NPD8516	Approved
0.672	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7503	Approved
0.672	Remote Similarity	NPD8513	Phase 3
0.672	Remote Similarity	NPD8515	Approved
0.672	Remote Similarity	NPD8517	Approved
0.6696	Remote Similarity	NPD7632	Discontinued
0.6694	Remote Similarity	NPD7100	Approved
0.6694	Remote Similarity	NPD7101	Approved
0.6667	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD4754	Approved
0.6637	Remote Similarity	NPD6083	Phase 2
0.6637	Remote Similarity	NPD6084	Phase 2
0.6636	Remote Similarity	NPD6411	Approved
0.6636	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD6067	Discontinued
0.661	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD1700	Approved
0.6604	Remote Similarity	NPD4786	Approved
0.66	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD5696	Approved
0.6571	Remote Similarity	NPD3667	Approved
0.6555	Remote Similarity	NPD4729	Approved
0.6555	Remote Similarity	NPD5128	Approved
0.6555	Remote Similarity	NPD4730	Approved
0.6525	Remote Similarity	NPD4768	Approved
0.6525	Remote Similarity	NPD4767	Approved
0.6514	Remote Similarity	NPD5737	Approved
0.6514	Remote Similarity	NPD6672	Approved
0.6481	Remote Similarity	NPD7334	Approved
0.6481	Remote Similarity	NPD7146	Approved
0.6481	Remote Similarity	NPD7521	Approved
0.6481	Remote Similarity	NPD6684	Approved
0.6481	Remote Similarity	NPD6409	Approved
0.6481	Remote Similarity	NPD5330	Approved
0.6471	Remote Similarity	NPD6334	Approved
0.6471	Remote Similarity	NPD6333	Approved
0.646	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.646	Remote Similarity	NPD5695	Phase 3
0.6457	Remote Similarity	NPD6908	Approved
0.6457	Remote Similarity	NPD6909	Approved
0.6455	Remote Similarity	NPD6101	Approved
0.6455	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD6940	Discontinued
0.6449	Remote Similarity	NPD3666	Approved
0.6449	Remote Similarity	NPD3133	Approved
0.6449	Remote Similarity	NPD3665	Phase 1
0.6446	Remote Similarity	NPD5248	Approved
0.6446	Remote Similarity	NPD5249	Phase 3
0.6446	Remote Similarity	NPD5251	Approved
0.6446	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD5247	Approved
0.6446	Remote Similarity	NPD5169	Approved
0.6446	Remote Similarity	NPD6371	Approved
0.6446	Remote Similarity	NPD5135	Approved
0.6446	Remote Similarity	NPD5250	Approved
0.6439	Remote Similarity	NPD5956	Approved
0.6417	Remote Similarity	NPD5168	Approved
0.64	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.64	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD5127	Approved
0.6393	Remote Similarity	NPD5216	Approved
0.6393	Remote Similarity	NPD5217	Approved
0.6393	Remote Similarity	NPD5215	Approved
0.6381	Remote Similarity	NPD7525	Registered
0.6381	Remote Similarity	NPD6928	Phase 2
0.6373	Remote Similarity	NPD3702	Approved
0.6364	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6903	Approved
0.6339	Remote Similarity	NPD5284	Approved
0.6339	Remote Similarity	NPD5281	Approved
0.6336	Remote Similarity	NPD8074	Phase 3
0.6321	Remote Similarity	NPD1779	Approved
0.6321	Remote Similarity	NPD1780	Approved
0.6316	Remote Similarity	NPD4629	Approved
0.6316	Remote Similarity	NPD5210	Approved

Structure

CID186054 OpenBabel06191715562D 28 32 0 0 1 0 0 0 0 0999 V2000 2.8472 -1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 -2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 -4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -2.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 -2.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6580 -0.5562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6743 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -0.1568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3689 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -1.3458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7770 -1.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7770 -0.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2630 -4.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 0.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -0.3592 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 -0.7770 -3.1403 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 19 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 20 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 8 1 6 0 0 0 14 15 1 0 0 0 0 14 28 1 1 0 0 0 15 20 1 1 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 1 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 22 1 6 0 0 0 18 25 1 0 0 0 0 20 7 1 6 0 0 0 21 22 1 1 0 0 0 22 26 1 6 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56673383
ChEMBL	CHEMBL1802177
ZINC

Physicochemical Properties

Molecular Weight:	390.20
ALogP:	-0.9567
MLogP:	3.22
XLogP:	2.229
# Rotatable Bonds:	7
Polar Surface Area:	93.06
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	28

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