NPASS Natural Product

Natural Product: NPC5428

Natural Product ID:	NPC5428
Common Name:	(-)-Carinol
IUPAC Name:	(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol
Synonyms:	(-)-Carinol
Molecular Formula:	C20H26O7
Standard InCHIKey:	INPPVVSEQRZCLJ-MGPUTAFESA-N
Standard InCHI:	InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3/t15-,20+/m0/s1
Canonical SMILES:	COc1cc(ccc1O)C[C@H]([C@@](Cc1ccc(c(c1)OC)O)(CO)O)CO
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
NPO4001	Berberis koreana	Species	Berberidaceae	Eukaryota	trunk	Jeju island, Korea	2005-DEC	PMID[21420296]

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
NPT34	Cell Line	BV-2	Mus musculus	IC50	=	200900	nM	22938093
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	>	30000	nM	9036182
NPT81	Cell Line	A549	Homo sapiens	IC50	>	30000	nM	25763602
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	>	30000	nM	9834160
NPT574	Cell Line	XF498	Homo sapiens	IC50	=	27620	nM	17300184

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 NPC5428 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	252
0.1-0.2	1043
0.2-0.3	2155
0.3-0.4	6020
0.4-0.5	7486
0.5-0.6	2497
0.6-0.7	5893
0.7-0.8	4087
0.8-0.85	790
0.85-0.9	476
0.9-0.95	170
0.95-1	20

Similarity Score	Similarity Level	Natural Product ID
0.9835	High Similarity	NPC165045
0.9835	High Similarity	NPC118533
0.9677	High Similarity	NPC277804
0.9669	High Similarity	NPC148627
0.9667	High Similarity	NPC280704
0.9597	High Similarity	NPC42300
0.9597	High Similarity	NPC187998
0.9597	High Similarity	NPC257582
0.9597	High Similarity	NPC77040
0.9597	High Similarity	NPC145305
0.9597	High Similarity	NPC153739
0.9597	High Similarity	NPC242807
0.9597	High Similarity	NPC92164
0.9597	High Similarity	NPC64201
0.9597	High Similarity	NPC241522
0.9597	High Similarity	NPC174495
0.9583	High Similarity	NPC85488
0.952	High Similarity	NPC474017
0.9516	High Similarity	NPC475875
0.9504	High Similarity	NPC471693
0.9449	High Similarity	NPC311256
0.9444	High Similarity	NPC181049
0.9444	High Similarity	NPC207400
0.9435	High Similarity	NPC470084
0.9435	High Similarity	NPC129570
0.9435	High Similarity	NPC474178
0.9435	High Similarity	NPC11258
0.9435	High Similarity	NPC21867
0.9435	High Similarity	NPC252307
0.9435	High Similarity	NPC282703
0.9435	High Similarity	NPC45774
0.9435	High Similarity	NPC245826
0.9435	High Similarity	NPC128208
0.9435	High Similarity	NPC184733
0.9365	High Similarity	NPC158079
0.9365	High Similarity	NPC40432
0.9365	High Similarity	NPC161557
0.9365	High Similarity	NPC228346
0.9365	High Similarity	NPC7171
0.9365	High Similarity	NPC27843
0.9365	High Similarity	NPC115207
0.936	High Similarity	NPC476968
0.936	High Similarity	NPC170844
0.9355	High Similarity	NPC163332
0.9355	High Similarity	NPC127587
0.9355	High Similarity	NPC319625
0.9355	High Similarity	NPC41706
0.9355	High Similarity	NPC292056
0.9355	High Similarity	NPC118787
0.9355	High Similarity	NPC147821
0.9355	High Similarity	NPC111247
0.9355	High Similarity	NPC183181
0.9339	High Similarity	NPC54872
0.9339	High Similarity	NPC470212
0.9339	High Similarity	NPC324571
0.9339	High Similarity	NPC262156
0.9339	High Similarity	NPC473853
0.9339	High Similarity	NPC343720
0.9339	High Similarity	NPC113865
0.9339	High Similarity	NPC312675
0.9339	High Similarity	NPC184651
0.9339	High Similarity	NPC476343
0.9333	High Similarity	NPC165133
0.9333	High Similarity	NPC95614
0.9333	High Similarity	NPC227217
0.9333	High Similarity	NPC117780
0.9333	High Similarity	NPC56214
0.9333	High Similarity	NPC232316
0.9333	High Similarity	NPC242885
0.9297	High Similarity	NPC287745
0.9291	High Similarity	NPC4940
0.9286	High Similarity	NPC143483
0.928	High Similarity	NPC472968
0.928	High Similarity	NPC186843
0.928	High Similarity	NPC206615
0.928	High Similarity	NPC470213
0.928	High Similarity	NPC98631
0.9274	High Similarity	NPC178284
0.9274	High Similarity	NPC76451
0.9274	High Similarity	NPC58607
0.9274	High Similarity	NPC191037
0.9274	High Similarity	NPC206882
0.9256	High Similarity	NPC207613
0.925	High Similarity	NPC281298
0.925	High Similarity	NPC310338
0.9219	High Similarity	NPC158331
0.9206	High Similarity	NPC5851
0.9206	High Similarity	NPC86030
0.92	High Similarity	NPC21563
0.92	High Similarity	NPC106511
0.9194	High Similarity	NPC233410
0.9194	High Similarity	NPC251855
0.9194	High Similarity	NPC472093
0.9194	High Similarity	NPC57490
0.9194	High Similarity	NPC298757
0.9194	High Similarity	NPC203133
0.9194	High Similarity	NPC117214
0.9194	High Similarity	NPC193544
0.9194	High Similarity	NPC221077
0.9194	High Similarity	NPC475169
0.9194	High Similarity	NPC17943
0.9194	High Similarity	NPC116907
0.9194	High Similarity	NPC208950
0.9194	High Similarity	NPC194519
0.9187	High Similarity	NPC31344
0.9187	High Similarity	NPC317769
0.918	High Similarity	NPC38996
0.918	High Similarity	NPC470804
0.918	High Similarity	NPC160380
0.9174	High Similarity	NPC177475
0.9174	High Similarity	NPC148615
0.9174	High Similarity	NPC35071
0.9167	High Similarity	NPC470626
0.9167	High Similarity	NPC474040
0.9154	High Similarity	NPC209985
0.9154	High Similarity	NPC471988
0.9154	High Similarity	NPC10737
0.9154	High Similarity	NPC156502
0.9154	High Similarity	NPC54743
0.9154	High Similarity	NPC263367
0.9154	High Similarity	NPC177160
0.9154	High Similarity	NPC477939
0.9154	High Similarity	NPC29799
0.9147	High Similarity	NPC67247
0.9147	High Similarity	NPC478085
0.9147	High Similarity	NPC326095
0.9147	High Similarity	NPC244983
0.9141	High Similarity	NPC175067
0.9141	High Similarity	NPC106739
0.9141	High Similarity	NPC471505
0.9141	High Similarity	NPC204215
0.9141	High Similarity	NPC6451
0.9141	High Similarity	NPC253105
0.9141	High Similarity	NPC201587
0.9127	High Similarity	NPC307050
0.9127	High Similarity	NPC277458
0.9127	High Similarity	NPC72529
0.9113	High Similarity	NPC109822
0.9113	High Similarity	NPC293701
0.9113	High Similarity	NPC94276
0.9113	High Similarity	NPC114901
0.9113	High Similarity	NPC48990
0.9091	High Similarity	NPC320987
0.9091	High Similarity	NPC24474
0.9091	High Similarity	NPC135961
0.9091	High Similarity	NPC181969
0.9091	High Similarity	NPC311595
0.9083	High Similarity	NPC293619
0.9077	High Similarity	NPC184938
0.9077	High Similarity	NPC126409
0.9077	High Similarity	NPC256262
0.9077	High Similarity	NPC99572
0.9077	High Similarity	NPC101624
0.9062	High Similarity	NPC45715
0.9062	High Similarity	NPC12275
0.9062	High Similarity	NPC232275
0.9062	High Similarity	NPC470096
0.9062	High Similarity	NPC474356
0.9062	High Similarity	NPC470095
0.9062	High Similarity	NPC472597
0.9055	High Similarity	NPC212015
0.9048	High Similarity	NPC293054
0.9048	High Similarity	NPC246620
0.9048	High Similarity	NPC169474
0.9048	High Similarity	NPC282000
0.9048	High Similarity	NPC124452
0.9048	High Similarity	NPC324112
0.9048	High Similarity	NPC236791
0.9048	High Similarity	NPC82679
0.9048	High Similarity	NPC159968
0.9048	High Similarity	NPC74817
0.9032	High Similarity	NPC282496
0.9032	High Similarity	NPC136319
0.9032	High Similarity	NPC228922
0.9032	High Similarity	NPC233526
0.9032	High Similarity	NPC473451
0.9032	High Similarity	NPC197757
0.9015	High Similarity	NPC184613
0.9008	High Similarity	NPC474214
0.9008	High Similarity	NPC248727
0.9008	High Similarity	NPC255675
0.9008	High Similarity	NPC162659
0.9008	High Similarity	NPC265433
0.9008	High Similarity	NPC77861
0.9008	High Similarity	NPC270456
0.9	High Similarity	NPC187616
0.9	High Similarity	NPC471942
0.9	High Similarity	NPC221049
0.9	High Similarity	NPC49603
0.9	High Similarity	NPC193026
0.8992	High Similarity	NPC184447
0.8992	High Similarity	NPC7903
0.8992	High Similarity	NPC470752
0.8992	High Similarity	NPC16208
0.8992	High Similarity	NPC35932
0.8992	High Similarity	NPC160991
0.8984	High Similarity	NPC192687
0.8984	High Similarity	NPC173308
0.8984	High Similarity	NPC126836
0.8984	High Similarity	NPC311680

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC5428 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	823
0.2-0.3	1463
0.3-0.4	2609
0.4-0.5	1975
0.5-0.6	1039
0.6-0.7	772
0.7-0.8	217
0.8-0.85	11
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.936	High Similarity	NPD3027	Phase 3
0.875	High Similarity	NPD5283	Phase 1
0.8583	High Similarity	NPD228	Approved
0.8561	High Similarity	NPD1612	Clinical (unspecified phase)
0.8561	High Similarity	NPD1613	Approved
0.8417	Intermediate Similarity	NPD3021	Approved
0.8417	Intermediate Similarity	NPD3022	Approved
0.8397	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8295	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD3620	Phase 2
0.8045	Intermediate Similarity	NPD2861	Phase 2
0.8015	Intermediate Similarity	NPD2982	Phase 2
0.8015	Intermediate Similarity	NPD2983	Phase 2
0.8	Intermediate Similarity	NPD3705	Approved
0.7985	Intermediate Similarity	NPD4908	Phase 1
0.7939	Intermediate Similarity	NPD2981	Phase 2
0.791	Intermediate Similarity	NPD3018	Phase 2
0.7886	Intermediate Similarity	NPD2684	Approved
0.7883	Intermediate Similarity	NPD1558	Phase 1
0.7883	Intermediate Similarity	NPD4060	Phase 1
0.7879	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD7157	Approved
0.7868	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7863	Intermediate Similarity	NPD1610	Phase 2
0.7817	Intermediate Similarity	NPD3060	Approved
0.7801	Intermediate Similarity	NPD7266	Discontinued
0.7778	Intermediate Similarity	NPD7843	Approved
0.7769	Intermediate Similarity	NPD1357	Approved
0.7754	Intermediate Similarity	NPD2238	Phase 2
0.7752	Intermediate Similarity	NPD5536	Phase 2
0.7692	Intermediate Similarity	NPD6674	Discontinued
0.7692	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD37	Approved
0.7667	Intermediate Similarity	NPD1934	Approved
0.7667	Intermediate Similarity	NPD3020	Approved
0.7647	Intermediate Similarity	NPD6234	Discontinued
0.7612	Intermediate Similarity	NPD4749	Approved
0.7609	Intermediate Similarity	NPD5111	Phase 2
0.7609	Intermediate Similarity	NPD5110	Phase 2
0.7609	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD5109	Approved
0.7597	Intermediate Similarity	NPD6671	Approved
0.7589	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD4536	Approved
0.7589	Intermediate Similarity	NPD4538	Approved
0.7586	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD5177	Phase 3
0.7569	Intermediate Similarity	NPD4236	Phase 3
0.7569	Intermediate Similarity	NPD4237	Approved
0.7557	Intermediate Similarity	NPD1548	Phase 1
0.7556	Intermediate Similarity	NPD8651	Approved
0.7554	Intermediate Similarity	NPD2674	Phase 3
0.7552	Intermediate Similarity	NPD1375	Discontinued
0.7552	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD2230	Approved
0.7537	Intermediate Similarity	NPD2233	Approved
0.7537	Intermediate Similarity	NPD2232	Approved
0.7536	Intermediate Similarity	NPD4625	Phase 3
0.7536	Intermediate Similarity	NPD7095	Approved
0.7516	Intermediate Similarity	NPD4966	Approved
0.7516	Intermediate Similarity	NPD4967	Phase 2
0.7516	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD2801	Approved
0.75	Intermediate Similarity	NPD3094	Phase 2
0.75	Intermediate Similarity	NPD2977	Approved
0.75	Intermediate Similarity	NPD2978	Approved
0.75	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD3145	Approved
0.7482	Intermediate Similarity	NPD3144	Approved
0.7468	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD4005	Discontinued
0.7466	Intermediate Similarity	NPD6190	Approved
0.7463	Intermediate Similarity	NPD1091	Approved
0.7447	Intermediate Similarity	NPD5735	Approved
0.7445	Intermediate Similarity	NPD6584	Phase 3
0.7444	Intermediate Similarity	NPD2667	Approved
0.7444	Intermediate Similarity	NPD6516	Phase 2
0.7444	Intermediate Similarity	NPD2668	Approved
0.7444	Intermediate Similarity	NPD5846	Approved
0.744	Intermediate Similarity	NPD968	Approved
0.7432	Intermediate Similarity	NPD4123	Phase 3
0.7421	Intermediate Similarity	NPD7228	Approved
0.7417	Intermediate Similarity	NPD2860	Approved
0.7417	Intermediate Similarity	NPD2859	Approved
0.7415	Intermediate Similarity	NPD7124	Phase 2
0.7415	Intermediate Similarity	NPD5058	Phase 3
0.7413	Intermediate Similarity	NPD5960	Phase 3
0.7413	Intermediate Similarity	NPD5588	Approved
0.7405	Intermediate Similarity	NPD6166	Phase 2
0.7405	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD3882	Suspended
0.74	Intermediate Similarity	NPD1653	Approved
0.7397	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD6331	Phase 2
0.7397	Intermediate Similarity	NPD4110	Phase 3
0.7397	Intermediate Similarity	NPD4628	Phase 3
0.7391	Intermediate Similarity	NPD9494	Approved
0.7383	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD290	Approved
0.7347	Intermediate Similarity	NPD5241	Discontinued
0.7347	Intermediate Similarity	NPD2677	Approved
0.7343	Intermediate Similarity	NPD6896	Approved
0.7343	Intermediate Similarity	NPD6895	Approved
0.7338	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2934	Approved
0.7333	Intermediate Similarity	NPD9296	Approved
0.7333	Intermediate Similarity	NPD3092	Approved
0.7333	Intermediate Similarity	NPD2933	Approved
0.7329	Intermediate Similarity	NPD4162	Approved
0.7325	Intermediate Similarity	NPD7199	Phase 2
0.7324	Intermediate Similarity	NPD6355	Discontinued
0.7324	Intermediate Similarity	NPD3657	Discovery
0.7319	Intermediate Similarity	NPD4624	Approved
0.731	Intermediate Similarity	NPD3540	Phase 1
0.731	Intermediate Similarity	NPD5762	Approved
0.731	Intermediate Similarity	NPD5763	Approved
0.7303	Intermediate Similarity	NPD4678	Approved
0.7303	Intermediate Similarity	NPD4675	Approved
0.7292	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD1608	Approved
0.7279	Intermediate Similarity	NPD2235	Phase 2
0.7279	Intermediate Similarity	NPD2231	Phase 2
0.7273	Intermediate Similarity	NPD6653	Approved
0.7273	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD52	Approved
0.7267	Intermediate Similarity	NPD7526	Approved
0.7266	Intermediate Similarity	NPD5451	Approved
0.7258	Intermediate Similarity	NPD291	Approved
0.7254	Intermediate Similarity	NPD3061	Approved
0.7254	Intermediate Similarity	NPD3059	Approved
0.7254	Intermediate Similarity	NPD3062	Approved
0.7248	Intermediate Similarity	NPD4357	Discontinued
0.7248	Intermediate Similarity	NPD1511	Approved
0.7241	Intermediate Similarity	NPD2161	Phase 2
0.7241	Intermediate Similarity	NPD3539	Phase 1
0.7239	Intermediate Similarity	NPD7685	Pre-registration
0.7226	Intermediate Similarity	NPD6582	Phase 2
0.7226	Intermediate Similarity	NPD6583	Phase 3
0.7222	Intermediate Similarity	NPD7074	Phase 3
0.7222	Intermediate Similarity	NPD6111	Discontinued
0.7205	Intermediate Similarity	NPD3818	Discontinued
0.72	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7185	Intermediate Similarity	NPD9384	Approved
0.7185	Intermediate Similarity	NPD9381	Approved
0.7185	Intermediate Similarity	NPD4626	Approved
0.7183	Intermediate Similarity	NPD6233	Phase 2
0.7177	Intermediate Similarity	NPD1242	Phase 1
0.7174	Intermediate Similarity	NPD6696	Suspended
0.7174	Intermediate Similarity	NPD2922	Phase 1
0.7174	Intermediate Similarity	NPD1283	Approved
0.7171	Intermediate Similarity	NPD3687	Approved
0.7171	Intermediate Similarity	NPD3686	Approved
0.717	Intermediate Similarity	NPD6232	Discontinued
0.7169	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD3091	Approved
0.716	Intermediate Similarity	NPD7054	Approved
0.7153	Intermediate Similarity	NPD5314	Approved
0.7152	Intermediate Similarity	NPD1512	Approved
0.7143	Intermediate Similarity	NPD7473	Discontinued
0.7133	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD4140	Approved
0.7132	Intermediate Similarity	NPD4750	Phase 3
0.7132	Intermediate Similarity	NPD3847	Discontinued
0.7125	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD2935	Discontinued
0.7117	Intermediate Similarity	NPD7472	Approved
0.7115	Intermediate Similarity	NPD2563	Approved
0.7115	Intermediate Similarity	NPD3817	Phase 2
0.7115	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD2560	Approved
0.7114	Intermediate Similarity	NPD2219	Phase 1
0.7113	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD5718	Phase 2
0.7113	Intermediate Similarity	NPD6798	Discontinued
0.7111	Intermediate Similarity	NPD1651	Approved
0.7111	Intermediate Similarity	NPD5585	Approved
0.7101	Intermediate Similarity	NPD9622	Approved
0.7101	Intermediate Similarity	NPD1669	Approved
0.7101	Intermediate Similarity	NPD5327	Phase 3
0.7099	Intermediate Similarity	NPD5535	Approved
0.7086	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD230	Phase 1
0.7083	Intermediate Similarity	NPD4340	Discontinued
0.7081	Intermediate Similarity	NPD27	Approved
0.7081	Intermediate Similarity	NPD2489	Approved
0.7078	Intermediate Similarity	NPD4380	Phase 2
0.7077	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD17	Approved
0.7059	Intermediate Similarity	NPD5126	Approved
0.7059	Intermediate Similarity	NPD5125	Phase 3
0.7055	Intermediate Similarity	NPD5844	Phase 1

Structure

NPC5428 OpenBabel07101719242D 27 28 0 0 1 0 0 0 0 0999 V2000 -8.1962 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -1.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3301 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0000 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 15 7 1 1 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	405099
ChEMBL	CHEMBL1760592
ZINC

Physicochemical Properties

Molecular Weight:	378.17
ALogP:	-2.3305
MLogP:	2.89
XLogP:	0.798
# Rotatable Bonds:	16
Polar Surface Area:	119.61
# H-Bond Aceptor:	3
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	27

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