NPASS Natural Product

Natural Product: NPC59350

Natural Product ID:	NPC59350
Common Name:	Albopilosin H
IUPAC Name:
Synonyms:	albopilosin H
Molecular Formula:	C20H28O4
Standard InCHIKey:	ZXYPBEZVRIDTAX-YNDYFHGHSA-N
Standard InCHI:	InChI=1S/C20H28O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1
Canonical SMILES:	O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)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
NPO23065	Isodon albopilosus	Species	Lamiaceae	Eukaryota	aerial parts	Maoxian, Sichuan Province, China	2004-JUL	PMID[16378369]
NPO23065	Isodon albopilosus	Species	Lamiaceae	Eukaryota				UNPD*

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
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	13310	nM	16378369

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 NPC59350 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	137
0.1-0.2	1038
0.2-0.3	3770
0.3-0.4	8127
0.4-0.5	8117
0.5-0.6	4511
0.6-0.7	3695
0.7-0.8	1283
0.8-0.85	120
0.85-0.9	52
0.9-0.95	31
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9773	High Similarity	NPC29112
0.9767	High Similarity	NPC180849
0.9663	High Similarity	NPC264979
0.9663	High Similarity	NPC135548
0.9545	High Similarity	NPC59170
0.9545	High Similarity	NPC82138
0.9545	High Similarity	NPC181594
0.9545	High Similarity	NPC144739
0.9438	High Similarity	NPC91772
0.9438	High Similarity	NPC153775
0.9438	High Similarity	NPC29247
0.9438	High Similarity	NPC292374
0.9438	High Similarity	NPC289539
0.9438	High Similarity	NPC215271
0.9438	High Similarity	NPC111524
0.9438	High Similarity	NPC104371
0.9438	High Similarity	NPC261333
0.9438	High Similarity	NPC129004
0.9438	High Similarity	NPC101233
0.9432	High Similarity	NPC476168
0.9432	High Similarity	NPC299185
0.9419	High Similarity	NPC165895
0.9419	High Similarity	NPC174619
0.9333	High Similarity	NPC231060
0.9333	High Similarity	NPC138245
0.9333	High Similarity	NPC84018
0.9318	High Similarity	NPC149761
0.9318	High Similarity	NPC261994
0.9318	High Similarity	NPC470378
0.9318	High Similarity	NPC80401
0.9247	High Similarity	NPC60947
0.9231	High Similarity	NPC140242
0.9231	High Similarity	NPC13949
0.9222	High Similarity	NPC302008
0.9222	High Similarity	NPC191094
0.9213	High Similarity	NPC278106
0.9186	High Similarity	NPC102292
0.907	High Similarity	NPC146683
0.9011	High Similarity	NPC64006
0.8977	High Similarity	NPC153604
0.8977	High Similarity	NPC259009
0.8953	High Similarity	NPC471036
0.8953	High Similarity	NPC291320
0.8953	High Similarity	NPC118800
0.8947	High Similarity	NPC272472
0.8936	High Similarity	NPC156324
0.8936	High Similarity	NPC127408
0.8936	High Similarity	NPC55503
0.8936	High Similarity	NPC291785
0.8913	High Similarity	NPC210214
0.8913	High Similarity	NPC142352
0.8842	High Similarity	NPC52899
0.8842	High Similarity	NPC471790
0.8842	High Similarity	NPC289148
0.8842	High Similarity	NPC163963
0.8837	High Similarity	NPC110780
0.8791	High Similarity	NPC198242
0.8791	High Similarity	NPC250753
0.8791	High Similarity	NPC211403
0.8764	High Similarity	NPC472497
0.875	High Similarity	NPC214946
0.875	High Similarity	NPC471034
0.875	High Similarity	NPC286519
0.875	High Similarity	NPC475803
0.875	High Similarity	NPC76866
0.875	High Similarity	NPC246736
0.875	High Similarity	NPC190704
0.875	High Similarity	NPC309388
0.875	High Similarity	NPC304832
0.875	High Similarity	NPC148628
0.875	High Similarity	NPC88203
0.8737	High Similarity	NPC287676
0.8696	High Similarity	NPC294263
0.8667	High Similarity	NPC472739
0.866	High Similarity	NPC216114
0.866	High Similarity	NPC470310
0.866	High Similarity	NPC87927
0.8652	High Similarity	NPC34190
0.8646	High Similarity	NPC148279
0.8632	High Similarity	NPC78427
0.8632	High Similarity	NPC16911
0.8602	High Similarity	NPC470386
0.8602	High Similarity	NPC280804
0.8602	High Similarity	NPC470385
0.8571	High Similarity	NPC98603
0.8571	High Similarity	NPC13149
0.8571	High Similarity	NPC84928
0.8556	High Similarity	NPC57469
0.8556	High Similarity	NPC472495
0.8511	High Similarity	NPC470232
0.8511	High Similarity	NPC41070
0.8495	Intermediate Similarity	NPC472496
0.8485	Intermediate Similarity	NPC4115
0.8485	Intermediate Similarity	NPC12823
0.8478	Intermediate Similarity	NPC100313
0.8469	Intermediate Similarity	NPC96217
0.8454	Intermediate Similarity	NPC46848
0.8444	Intermediate Similarity	NPC98236
0.8444	Intermediate Similarity	NPC269396
0.8438	Intermediate Similarity	NPC471038
0.8438	Intermediate Similarity	NPC26270
0.8438	Intermediate Similarity	NPC288
0.8438	Intermediate Similarity	NPC109059
0.8421	Intermediate Similarity	NPC329910
0.8421	Intermediate Similarity	NPC165616
0.8421	Intermediate Similarity	NPC104568
0.8421	Intermediate Similarity	NPC470387
0.8404	Intermediate Similarity	NPC475118
0.8384	Intermediate Similarity	NPC202793
0.8384	Intermediate Similarity	NPC474558
0.8367	Intermediate Similarity	NPC275990
0.8351	Intermediate Similarity	NPC470388
0.8333	Intermediate Similarity	NPC76518
0.8333	Intermediate Similarity	NPC170978
0.8333	Intermediate Similarity	NPC10864
0.8317	Intermediate Similarity	NPC469729
0.8317	Intermediate Similarity	NPC469733
0.8317	Intermediate Similarity	NPC112895
0.8317	Intermediate Similarity	NPC231278
0.8317	Intermediate Similarity	NPC218123
0.8317	Intermediate Similarity	NPC55973
0.8316	Intermediate Similarity	NPC470229
0.8316	Intermediate Similarity	NPC266431
0.8316	Intermediate Similarity	NPC98639
0.8315	Intermediate Similarity	NPC472498
0.83	Intermediate Similarity	NPC265127
0.8283	Intermediate Similarity	NPC139347
0.828	Intermediate Similarity	NPC169933
0.8265	Intermediate Similarity	NPC71706
0.8265	Intermediate Similarity	NPC14634
0.8256	Intermediate Similarity	NPC106078
0.8247	Intermediate Similarity	NPC89099
0.8247	Intermediate Similarity	NPC38296
0.8247	Intermediate Similarity	NPC474793
0.8247	Intermediate Similarity	NPC162459
0.8247	Intermediate Similarity	NPC38471
0.8247	Intermediate Similarity	NPC28864
0.8247	Intermediate Similarity	NPC98837
0.8247	Intermediate Similarity	NPC20479
0.8229	Intermediate Similarity	NPC192428
0.8229	Intermediate Similarity	NPC200054
0.8229	Intermediate Similarity	NPC29410
0.8229	Intermediate Similarity	NPC234564
0.8222	Intermediate Similarity	NPC264665
0.8222	Intermediate Similarity	NPC474482
0.8222	Intermediate Similarity	NPC475745
0.8222	Intermediate Similarity	NPC74595
0.8218	Intermediate Similarity	NPC469746
0.8218	Intermediate Similarity	NPC471461
0.8218	Intermediate Similarity	NPC67745
0.8211	Intermediate Similarity	NPC272635
0.8211	Intermediate Similarity	NPC169751
0.8211	Intermediate Similarity	NPC47853
0.8202	Intermediate Similarity	NPC46881
0.8182	Intermediate Similarity	NPC164999
0.8172	Intermediate Similarity	NPC57954
0.8172	Intermediate Similarity	NPC213832
0.8163	Intermediate Similarity	NPC293866
0.8155	Intermediate Similarity	NPC471093
0.8155	Intermediate Similarity	NPC473324
0.8152	Intermediate Similarity	NPC4643
0.8144	Intermediate Similarity	NPC96839
0.8137	Intermediate Similarity	NPC211224
0.8137	Intermediate Similarity	NPC89860
0.8137	Intermediate Similarity	NPC189663
0.8137	Intermediate Similarity	NPC273155
0.8125	Intermediate Similarity	NPC288906
0.8125	Intermediate Similarity	NPC263135
0.8119	Intermediate Similarity	NPC37600
0.8119	Intermediate Similarity	NPC200957
0.8119	Intermediate Similarity	NPC138908
0.8111	Intermediate Similarity	NPC475726
0.8111	Intermediate Similarity	NPC472743
0.8111	Intermediate Similarity	NPC175410
0.8105	Intermediate Similarity	NPC244356
0.8105	Intermediate Similarity	NPC224060
0.81	Intermediate Similarity	NPC277074
0.81	Intermediate Similarity	NPC209298
0.81	Intermediate Similarity	NPC159442
0.81	Intermediate Similarity	NPC122811
0.8085	Intermediate Similarity	NPC183283
0.8085	Intermediate Similarity	NPC46758
0.8081	Intermediate Similarity	NPC236585
0.8077	Intermediate Similarity	NPC122339
0.8077	Intermediate Similarity	NPC29505
0.8077	Intermediate Similarity	NPC329953
0.8065	Intermediate Similarity	NPC471900
0.8065	Intermediate Similarity	NPC471724
0.8065	Intermediate Similarity	NPC474677
0.8065	Intermediate Similarity	NPC328539
0.8065	Intermediate Similarity	NPC53911
0.8065	Intermediate Similarity	NPC146937
0.8065	Intermediate Similarity	NPC474719
0.8058	Intermediate Similarity	NPC118721
0.8058	Intermediate Similarity	NPC469744
0.8058	Intermediate Similarity	NPC252679
0.8043	Intermediate Similarity	NPC472738
0.8043	Intermediate Similarity	NPC471042
0.8041	Intermediate Similarity	NPC469545
0.8041	Intermediate Similarity	NPC5532

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC59350 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	152
0.1-0.2	1814
0.2-0.3	3999
0.3-0.4	2159
0.4-0.5	597
0.5-0.6	171
0.6-0.7	170
0.7-0.8	97
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
0.8229	Intermediate Similarity	NPD4697	Phase 3
0.8	Intermediate Similarity	NPD6079	Approved
0.798	Intermediate Similarity	NPD4696	Approved
0.798	Intermediate Similarity	NPD5286	Approved
0.798	Intermediate Similarity	NPD5285	Approved
0.7979	Intermediate Similarity	NPD5328	Approved
0.7959	Intermediate Similarity	NPD4755	Approved
0.7912	Intermediate Similarity	NPD4788	Approved
0.7857	Intermediate Similarity	NPD5221	Approved
0.7857	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD5222	Approved
0.7849	Intermediate Similarity	NPD3618	Phase 1
0.7822	Intermediate Similarity	NPD5224	Approved
0.7822	Intermediate Similarity	NPD5211	Phase 2
0.7822	Intermediate Similarity	NPD4633	Approved
0.7822	Intermediate Similarity	NPD5226	Approved
0.7822	Intermediate Similarity	NPD5225	Approved
0.78	Intermediate Similarity	NPD4700	Approved
0.7778	Intermediate Similarity	NPD5173	Approved
0.7745	Intermediate Similarity	NPD5175	Approved
0.7745	Intermediate Similarity	NPD5174	Approved
0.7742	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7723	Intermediate Similarity	NPD5223	Approved
0.767	Intermediate Similarity	NPD5141	Approved
0.766	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7642	Intermediate Similarity	NPD4634	Approved
0.7634	Intermediate Similarity	NPD4786	Approved
0.7609	Intermediate Similarity	NPD3667	Approved
0.7551	Intermediate Similarity	NPD4202	Approved
0.7524	Intermediate Similarity	NPD5697	Approved
0.7453	Intermediate Similarity	NPD6899	Approved
0.7453	Intermediate Similarity	NPD6881	Approved
0.7453	Intermediate Similarity	NPD4730	Approved
0.7453	Intermediate Similarity	NPD4729	Approved
0.7453	Intermediate Similarity	NPD5128	Approved
0.7449	Intermediate Similarity	NPD8035	Phase 2
0.7449	Intermediate Similarity	NPD8034	Phase 2
0.7447	Intermediate Similarity	NPD3665	Phase 1
0.7447	Intermediate Similarity	NPD3666	Approved
0.7447	Intermediate Similarity	NPD3133	Approved
0.7429	Intermediate Similarity	NPD4768	Approved
0.7429	Intermediate Similarity	NPD6675	Approved
0.7429	Intermediate Similarity	NPD4767	Approved
0.7429	Intermediate Similarity	NPD5739	Approved
0.7429	Intermediate Similarity	NPD7128	Approved
0.7429	Intermediate Similarity	NPD6402	Approved
0.7423	Intermediate Similarity	NPD4753	Phase 2
0.7416	Intermediate Similarity	NPD3703	Phase 2
0.7407	Intermediate Similarity	NPD6650	Approved
0.7407	Intermediate Similarity	NPD6649	Approved
0.7404	Intermediate Similarity	NPD4754	Approved
0.74	Intermediate Similarity	NPD5210	Approved
0.74	Intermediate Similarity	NPD4629	Approved
0.7383	Intermediate Similarity	NPD6012	Approved
0.7383	Intermediate Similarity	NPD6373	Approved
0.7383	Intermediate Similarity	NPD6372	Approved
0.7383	Intermediate Similarity	NPD6014	Approved
0.7383	Intermediate Similarity	NPD6013	Approved
0.7358	Intermediate Similarity	NPD5701	Approved
0.7315	Intermediate Similarity	NPD6883	Approved
0.7315	Intermediate Similarity	NPD7102	Approved
0.7315	Intermediate Similarity	NPD5249	Phase 3
0.7315	Intermediate Similarity	NPD7290	Approved
0.7315	Intermediate Similarity	NPD5248	Approved
0.7315	Intermediate Similarity	NPD5247	Approved
0.7315	Intermediate Similarity	NPD5250	Approved
0.7315	Intermediate Similarity	NPD5251	Approved
0.729	Intermediate Similarity	NPD7320	Approved
0.729	Intermediate Similarity	NPD6011	Approved
0.7273	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7515	Phase 2
0.7273	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD8130	Phase 1
0.7248	Intermediate Similarity	NPD6847	Approved
0.7248	Intermediate Similarity	NPD5215	Approved
0.7248	Intermediate Similarity	NPD6617	Approved
0.7248	Intermediate Similarity	NPD6869	Approved
0.7248	Intermediate Similarity	NPD5217	Approved
0.7248	Intermediate Similarity	NPD5216	Approved
0.7241	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6399	Phase 3
0.7182	Intermediate Similarity	NPD8297	Approved
0.7182	Intermediate Similarity	NPD6882	Approved
0.7156	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7156	Intermediate Similarity	NPD5169	Approved
0.7156	Intermediate Similarity	NPD5135	Approved
0.7143	Intermediate Similarity	NPD6117	Approved
0.713	Intermediate Similarity	NPD5168	Approved
0.7091	Intermediate Similarity	NPD5127	Approved
0.7083	Intermediate Similarity	NPD3668	Phase 3
0.708	Intermediate Similarity	NPD7115	Discovery
0.7065	Intermediate Similarity	NPD6116	Phase 1
0.7053	Intermediate Similarity	NPD4223	Phase 3
0.7053	Intermediate Similarity	NPD4221	Approved
0.7045	Intermediate Similarity	NPD3698	Phase 2
0.7043	Intermediate Similarity	NPD6319	Approved
0.7043	Intermediate Similarity	NPD6054	Approved
0.7021	Intermediate Similarity	NPD7525	Registered
0.6991	Remote Similarity	NPD6274	Approved
0.6989	Remote Similarity	NPD6115	Approved
0.6989	Remote Similarity	NPD6114	Approved
0.6989	Remote Similarity	NPD6697	Approved
0.6989	Remote Similarity	NPD6118	Approved
0.6983	Remote Similarity	NPD6015	Approved
0.6983	Remote Similarity	NPD6016	Approved
0.6966	Remote Similarity	NPD4245	Approved
0.6966	Remote Similarity	NPD4244	Approved
0.6964	Remote Similarity	NPD4632	Approved
0.6961	Remote Similarity	NPD7748	Approved
0.6944	Remote Similarity	NPD6008	Approved
0.6939	Remote Similarity	NPD5279	Phase 3
0.6937	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6084	Phase 2
0.6923	Remote Similarity	NPD6083	Phase 2
0.6923	Remote Similarity	NPD5988	Approved
0.6923	Remote Similarity	NPD7902	Approved
0.6923	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6370	Approved
0.6907	Remote Similarity	NPD4197	Approved
0.6903	Remote Similarity	NPD5167	Approved
0.6897	Remote Similarity	NPD6059	Approved
0.6857	Remote Similarity	NPD4225	Approved
0.6857	Remote Similarity	NPD5696	Approved
0.6842	Remote Similarity	NPD4695	Discontinued
0.6837	Remote Similarity	NPD5329	Approved
0.681	Remote Similarity	NPD7101	Approved
0.681	Remote Similarity	NPD7100	Approved
0.6807	Remote Similarity	NPD7492	Approved
0.6783	Remote Similarity	NPD6009	Approved
0.6783	Remote Similarity	NPD6317	Approved
0.6782	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD4789	Approved
0.6777	Remote Similarity	NPD7736	Approved
0.6774	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD4693	Phase 3
0.6768	Remote Similarity	NPD4138	Approved
0.6768	Remote Similarity	NPD5205	Approved
0.6768	Remote Similarity	NPD4690	Approved
0.6768	Remote Similarity	NPD5690	Phase 2
0.6768	Remote Similarity	NPD4688	Approved
0.6768	Remote Similarity	NPD4689	Approved
0.6765	Remote Similarity	NPD6411	Approved
0.675	Remote Similarity	NPD6616	Approved
0.6742	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD5360	Phase 3
0.6731	Remote Similarity	NPD5695	Phase 3
0.6724	Remote Similarity	NPD6314	Approved
0.6724	Remote Similarity	NPD6313	Approved
0.6724	Remote Similarity	NPD6335	Approved
0.6721	Remote Similarity	NPD7319	Approved
0.6698	Remote Similarity	NPD7638	Approved
0.6696	Remote Similarity	NPD6868	Approved
0.6695	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD7078	Approved
0.6667	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6942	Approved
0.6667	Remote Similarity	NPD7339	Approved
0.6636	Remote Similarity	NPD7640	Approved
0.6636	Remote Similarity	NPD7639	Approved
0.6635	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD7900	Approved
0.6634	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD3671	Phase 1
0.6632	Remote Similarity	NPD3617	Approved
0.6612	Remote Similarity	NPD7507	Approved
0.6602	Remote Similarity	NPD5281	Approved
0.6602	Remote Similarity	NPD5284	Approved
0.66	Remote Similarity	NPD7146	Approved
0.66	Remote Similarity	NPD6409	Approved
0.66	Remote Similarity	NPD7334	Approved
0.66	Remote Similarity	NPD5280	Approved
0.66	Remote Similarity	NPD4694	Approved
0.66	Remote Similarity	NPD7521	Approved
0.66	Remote Similarity	NPD6684	Approved
0.66	Remote Similarity	NPD5330	Approved
0.6571	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD6101	Approved
0.6569	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD7645	Phase 2
0.6562	Remote Similarity	NPD4195	Approved
0.6557	Remote Similarity	NPD8293	Discontinued
0.6555	Remote Similarity	NPD5983	Phase 2
0.6555	Remote Similarity	NPD6909	Approved
0.6555	Remote Similarity	NPD6908	Approved
0.6535	Remote Similarity	NPD3573	Approved
0.6522	Remote Similarity	NPD4758	Discontinued
0.6517	Remote Similarity	NPD4224	Phase 2
0.6484	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6672	Approved
0.6471	Remote Similarity	NPD6903	Approved
0.6471	Remote Similarity	NPD5737	Approved
0.6446	Remote Similarity	NPD7604	Phase 2
0.6446	Remote Similarity	NPD8328	Phase 3
0.6429	Remote Similarity	NPD4692	Approved
0.6429	Remote Similarity	NPD6412	Phase 2
0.6429	Remote Similarity	NPD4139	Approved
0.6415	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD4522	Approved
0.6371	Remote Similarity	NPD6033	Approved

Structure

CID59350 OpenBabel06191715392D 24 27 0 0 1 0 0 0 0 0999 V2000 -2.0462 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 1.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 0.4307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4920 0.8614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7460 -0.4307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6734 -0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 0.5358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2380 1.2921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7460 1.2921 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 3.5137 0.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -1.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 5 1 6 0 0 0 12 17 1 0 0 0 0 13 19 1 1 0 0 0 13 20 1 0 0 0 0 14 18 1 1 0 0 0 14 19 1 0 0 0 0 15 20 1 1 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 1 0 0 0 17 24 1 0 0 0 0 18 2 1 1 0 0 0 19 3 1 1 0 0 0 20 16 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11566162
ChEMBL	CHEMBL458481
ZINC

Physicochemical Properties

Molecular Weight:	332.20
ALogP:	-0.7554
MLogP:	3.22
XLogP:	1.968
# Rotatable Bonds:	5
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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