NPASS Natural Product

Natural Product: NPC472402

Natural Product ID:	NPC472402
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H22O6
Standard InCHIKey:	IPZLYHHWMKIEGP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H22O6/c1-22(2)8-7-11-16(29-22)10-13(24)19-20(25)18-12-9-17(23(3,4)26)27-14(12)5-6-15(18)28-21(11)19/h5-8,10,17,24,26H,9H2,1-4H3
Canonical SMILES:	Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)ccc2c1CC(O2)C(O)(C)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
NPO23156.1	Maclura cochinchinensis	Under-species	NA	NA				PMID[25838141]

Biological Activity

Activity Type	# Activity
EC50	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3201	Individual Protein	Retinoic acid receptor alpha	Homo sapiens	EC50	=	65	nM	20121237
NPT3201	Individual Protein	Retinoic acid receptor alpha	Homo sapiens	EC50	=	170	nM	10075761

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 NPC472402 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	317
0.1-0.2	1154
0.2-0.3	2282
0.3-0.4	5224
0.4-0.5	7471
0.5-0.6	3129
0.6-0.7	3454
0.7-0.8	4142
0.8-0.85	2101
0.85-0.9	1399
0.9-0.95	216
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9434	High Similarity	NPC170245
0.9416	High Similarity	NPC178964
0.9416	High Similarity	NPC280530
0.9416	High Similarity	NPC95842
0.9379	High Similarity	NPC472276
0.9371	High Similarity	NPC472450
0.9371	High Similarity	NPC239752
0.9371	High Similarity	NPC326520
0.9371	High Similarity	NPC275780
0.9367	High Similarity	NPC229632
0.9363	High Similarity	NPC471976
0.9363	High Similarity	NPC470810
0.9355	High Similarity	NPC166054
0.9355	High Similarity	NPC55662
0.9313	High Similarity	NPC39091
0.9308	High Similarity	NPC189473
0.9308	High Similarity	NPC23298
0.9308	High Similarity	NPC475985
0.9308	High Similarity	NPC186686
0.9304	High Similarity	NPC3629
0.9286	High Similarity	NPC471675
0.9286	High Similarity	NPC472636
0.9255	High Similarity	NPC477154
0.9255	High Similarity	NPC117854
0.9255	High Similarity	NPC225419
0.9255	High Similarity	NPC6588
0.925	High Similarity	NPC473286
0.9245	High Similarity	NPC473961
0.9245	High Similarity	NPC329760
0.9236	High Similarity	NPC196448
0.9236	High Similarity	NPC477833
0.9231	High Similarity	NPC476169
0.9226	High Similarity	NPC476238
0.9226	High Similarity	NPC327269
0.9226	High Similarity	NPC474843
0.9226	High Similarity	NPC473996
0.9226	High Similarity	NPC31627
0.9221	High Similarity	NPC472633
0.9221	High Similarity	NPC227122
0.9198	High Similarity	NPC242395
0.9198	High Similarity	NPC288813
0.9198	High Similarity	NPC152477
0.9198	High Similarity	NPC177480
0.9193	High Similarity	NPC472449
0.9193	High Similarity	NPC120593
0.9193	High Similarity	NPC173292
0.9193	High Similarity	NPC43319
0.9193	High Similarity	NPC37870
0.9187	High Similarity	NPC273959
0.9187	High Similarity	NPC207690
0.9187	High Similarity	NPC236521
0.9187	High Similarity	NPC152659
0.9187	High Similarity	NPC248638
0.9182	High Similarity	NPC474187
0.9182	High Similarity	NPC61010
0.9182	High Similarity	NPC474186
0.9167	High Similarity	NPC7989
0.9167	High Similarity	NPC472583
0.9167	High Similarity	NPC469405
0.9167	High Similarity	NPC223701
0.9161	High Similarity	NPC472580
0.9146	High Similarity	NPC310794
0.9136	High Similarity	NPC218226
0.9136	High Similarity	NPC8965
0.9136	High Similarity	NPC150131
0.913	High Similarity	NPC293319
0.9125	High Similarity	NPC261470
0.9125	High Similarity	NPC472448
0.9125	High Similarity	NPC81679
0.9125	High Similarity	NPC478229
0.9125	High Similarity	NPC25152
0.9125	High Similarity	NPC474162
0.9125	High Similarity	NPC52204
0.9125	High Similarity	NPC474150
0.9125	High Similarity	NPC83922
0.9119	High Similarity	NPC475886
0.9119	High Similarity	NPC118256
0.9119	High Similarity	NPC475784
0.9119	High Similarity	NPC328102
0.9119	High Similarity	NPC14353
0.9119	High Similarity	NPC474287
0.9119	High Similarity	NPC204290
0.9119	High Similarity	NPC139036
0.9119	High Similarity	NPC471973
0.9119	High Similarity	NPC228785
0.9119	High Similarity	NPC192686
0.9119	High Similarity	NPC80375
0.9119	High Similarity	NPC472624
0.9119	High Similarity	NPC119209
0.9119	High Similarity	NPC36217
0.9119	High Similarity	NPC56085
0.9114	High Similarity	NPC165977
0.9114	High Similarity	NPC217677
0.9114	High Similarity	NPC284820
0.9114	High Similarity	NPC473272
0.9108	High Similarity	NPC217706
0.9108	High Similarity	NPC48579
0.9108	High Similarity	NPC259710
0.9108	High Similarity	NPC304207
0.9108	High Similarity	NPC207809
0.9103	High Similarity	NPC475790
0.9103	High Similarity	NPC244583
0.9103	High Similarity	NPC161881
0.9103	High Similarity	NPC285623
0.9103	High Similarity	NPC210597
0.9103	High Similarity	NPC10807
0.9103	High Similarity	NPC56232
0.9103	High Similarity	NPC150123
0.9103	High Similarity	NPC477957
0.9097	High Similarity	NPC101957
0.9097	High Similarity	NPC37348
0.9097	High Similarity	NPC472421
0.9097	High Similarity	NPC120105
0.9097	High Similarity	NPC29777
0.9097	High Similarity	NPC471115
0.9085	High Similarity	NPC475825
0.9085	High Similarity	NPC223375
0.9085	High Similarity	NPC121333
0.908	High Similarity	NPC475805
0.9074	High Similarity	NPC272502
0.9074	High Similarity	NPC128293
0.9074	High Similarity	NPC472452
0.9074	High Similarity	NPC53640
0.9068	High Similarity	NPC306321
0.9068	High Similarity	NPC472278
0.9068	High Similarity	NPC472281
0.9068	High Similarity	NPC473313
0.9068	High Similarity	NPC220313
0.9068	High Similarity	NPC197168
0.9068	High Similarity	NPC146134
0.9068	High Similarity	NPC329669
0.9068	High Similarity	NPC7483
0.9068	High Similarity	NPC303460
0.9068	High Similarity	NPC205265
0.9068	High Similarity	NPC124038
0.9062	High Similarity	NPC40037
0.9062	High Similarity	NPC30655
0.9062	High Similarity	NPC278052
0.9062	High Similarity	NPC474351
0.9062	High Similarity	NPC475883
0.9062	High Similarity	NPC29876
0.9062	High Similarity	NPC167678
0.9062	High Similarity	NPC74854
0.9062	High Similarity	NPC474038
0.9062	High Similarity	NPC32694
0.9062	High Similarity	NPC40491
0.9062	High Similarity	NPC96031
0.9062	High Similarity	NPC45124
0.9057	High Similarity	NPC329091
0.9057	High Similarity	NPC476242
0.9057	High Similarity	NPC186113
0.9057	High Similarity	NPC100123
0.9057	High Similarity	NPC250214
0.9057	High Similarity	NPC210459
0.9057	High Similarity	NPC474290
0.9057	High Similarity	NPC95936
0.9051	High Similarity	NPC208152
0.9051	High Similarity	NPC164427
0.9051	High Similarity	NPC24640
0.9051	High Similarity	NPC142339
0.9051	High Similarity	NPC78492
0.9051	High Similarity	NPC146636
0.9045	High Similarity	NPC209760
0.9045	High Similarity	NPC311579
0.9045	High Similarity	NPC135522
0.9045	High Similarity	NPC236756
0.9045	High Similarity	NPC100134
0.9045	High Similarity	NPC248793
0.9045	High Similarity	NPC180301
0.9038	High Similarity	NPC472420
0.9038	High Similarity	NPC474023
0.9038	High Similarity	NPC477897
0.9038	High Similarity	NPC209846
0.9038	High Similarity	NPC474021
0.9038	High Similarity	NPC471677
0.9038	High Similarity	NPC474772
0.9038	High Similarity	NPC472423
0.9038	High Similarity	NPC289774
0.9038	High Similarity	NPC244577
0.9038	High Similarity	NPC474744
0.9038	High Similarity	NPC263384
0.9038	High Similarity	NPC328740
0.9038	High Similarity	NPC471676
0.9038	High Similarity	NPC472422
0.9036	High Similarity	NPC312630
0.9036	High Similarity	NPC324220
0.9032	High Similarity	NPC266499
0.9032	High Similarity	NPC317492
0.9032	High Similarity	NPC10027
0.9032	High Similarity	NPC65775
0.9026	High Similarity	NPC473077
0.9026	High Similarity	NPC296998
0.9024	High Similarity	NPC101107
0.9024	High Similarity	NPC241874
0.9018	High Similarity	NPC126204
0.9012	High Similarity	NPC62261
0.9012	High Similarity	NPC300053
0.9012	High Similarity	NPC50960
0.9012	High Similarity	NPC108433
0.9012	High Similarity	NPC234052

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472402 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	834
0.2-0.3	1592
0.3-0.4	2576
0.4-0.5	2026
0.5-0.6	1122
0.6-0.7	470
0.7-0.8	176
0.8-0.85	43
0.85-0.9	11
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8924	High Similarity	NPD2393	Clinical (unspecified phase)
0.8882	High Similarity	NPD5494	Approved
0.8854	High Similarity	NPD4380	Phase 2
0.8805	High Similarity	NPD2801	Approved
0.8742	High Similarity	NPD1934	Approved
0.8712	High Similarity	NPD6959	Discontinued
0.8654	High Similarity	NPD4378	Clinical (unspecified phase)
0.8571	High Similarity	NPD7819	Suspended
0.8528	High Similarity	NPD4381	Clinical (unspecified phase)
0.8528	High Similarity	NPD7075	Discontinued
0.8519	High Similarity	NPD8443	Clinical (unspecified phase)
0.8466	Intermediate Similarity	NPD3882	Suspended
0.8457	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8452	Intermediate Similarity	NPD3818	Discontinued
0.8443	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD6166	Phase 2
0.8442	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8418	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD5844	Phase 1
0.8395	Intermediate Similarity	NPD6801	Discontinued
0.8387	Intermediate Similarity	NPD1549	Phase 2
0.8354	Intermediate Similarity	NPD1511	Approved
0.8314	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD3749	Approved
0.8302	Intermediate Similarity	NPD2534	Approved
0.8302	Intermediate Similarity	NPD2532	Approved
0.8302	Intermediate Similarity	NPD2533	Approved
0.8294	Intermediate Similarity	NPD7054	Approved
0.8293	Intermediate Similarity	NPD5402	Approved
0.8258	Intermediate Similarity	NPD2796	Approved
0.8256	Intermediate Similarity	NPD6559	Discontinued
0.825	Intermediate Similarity	NPD1512	Approved
0.8246	Intermediate Similarity	NPD7472	Approved
0.8246	Intermediate Similarity	NPD7074	Phase 3
0.8242	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8221	Intermediate Similarity	NPD7411	Suspended
0.8217	Intermediate Similarity	NPD2800	Approved
0.8214	Intermediate Similarity	NPD6232	Discontinued
0.8198	Intermediate Similarity	NPD6797	Phase 2
0.8194	Intermediate Similarity	NPD1510	Phase 2
0.8182	Intermediate Similarity	NPD3817	Phase 2
0.8176	Intermediate Similarity	NPD7473	Discontinued
0.815	Intermediate Similarity	NPD7251	Discontinued
0.8146	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8103	Intermediate Similarity	NPD7808	Phase 3
0.805	Intermediate Similarity	NPD3750	Approved
0.8047	Intermediate Similarity	NPD1247	Approved
0.8038	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD1465	Phase 2
0.8012	Intermediate Similarity	NPD6799	Approved
0.8012	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD920	Approved
0.7939	Intermediate Similarity	NPD6599	Discontinued
0.7935	Intermediate Similarity	NPD1240	Approved
0.7919	Intermediate Similarity	NPD3751	Discontinued
0.7917	Intermediate Similarity	NPD7768	Phase 2
0.7911	Intermediate Similarity	NPD2935	Discontinued
0.7895	Intermediate Similarity	NPD3787	Discontinued
0.7866	Intermediate Similarity	NPD5403	Approved
0.7838	Intermediate Similarity	NPD6781	Approved
0.7838	Intermediate Similarity	NPD6778	Approved
0.7838	Intermediate Similarity	NPD6782	Approved
0.7838	Intermediate Similarity	NPD6777	Approved
0.7838	Intermediate Similarity	NPD6780	Approved
0.7838	Intermediate Similarity	NPD6776	Approved
0.7838	Intermediate Similarity	NPD6779	Approved
0.7834	Intermediate Similarity	NPD1607	Approved
0.7797	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD5711	Approved
0.7791	Intermediate Similarity	NPD5710	Approved
0.7784	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD3226	Approved
0.7753	Intermediate Similarity	NPD8312	Approved
0.7753	Intermediate Similarity	NPD8313	Approved
0.775	Intermediate Similarity	NPD2346	Discontinued
0.7744	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD5401	Approved
0.7736	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD3748	Approved
0.7735	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD919	Approved
0.7713	Intermediate Similarity	NPD7435	Discontinued
0.7688	Intermediate Similarity	NPD6100	Approved
0.7688	Intermediate Similarity	NPD6099	Approved
0.7683	Intermediate Similarity	NPD7390	Discontinued
0.7667	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD1243	Approved
0.7654	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD3926	Phase 2
0.764	Intermediate Similarity	NPD2344	Approved
0.7624	Intermediate Similarity	NPD8150	Discontinued
0.7624	Intermediate Similarity	NPD8434	Phase 2
0.7622	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD7697	Approved
0.7619	Intermediate Similarity	NPD7698	Approved
0.7619	Intermediate Similarity	NPD7696	Phase 3
0.7617	Intermediate Similarity	NPD7783	Phase 2
0.7617	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD6234	Discontinued
0.7607	Intermediate Similarity	NPD4628	Phase 3
0.7586	Intermediate Similarity	NPD7229	Phase 3
0.758	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7579	Intermediate Similarity	NPD7871	Phase 2
0.7579	Intermediate Similarity	NPD7870	Phase 2
0.7571	Intermediate Similarity	NPD7286	Phase 2
0.7568	Intermediate Similarity	NPD4363	Phase 3
0.7568	Intermediate Similarity	NPD6535	Approved
0.7568	Intermediate Similarity	NPD6534	Approved
0.7568	Intermediate Similarity	NPD4360	Phase 2
0.7566	Intermediate Similarity	NPD6823	Phase 2
0.7553	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD7701	Phase 2
0.7529	Intermediate Similarity	NPD7199	Phase 2
0.7529	Intermediate Similarity	NPD37	Approved
0.7516	Intermediate Similarity	NPD4625	Phase 3
0.7516	Intermediate Similarity	NPD2799	Discontinued
0.7514	Intermediate Similarity	NPD7228	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.75	Intermediate Similarity	NPD6651	Approved
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD4965	Approved
0.7486	Intermediate Similarity	NPD5953	Discontinued
0.7484	Intermediate Similarity	NPD943	Approved
0.7484	Intermediate Similarity	NPD1613	Approved
0.7484	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD7874	Approved
0.7469	Intermediate Similarity	NPD1551	Phase 2
0.7468	Intermediate Similarity	NPD2313	Discontinued
0.7468	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD2309	Approved
0.7452	Intermediate Similarity	NPD4908	Phase 1
0.7447	Intermediate Similarity	NPD7700	Phase 2
0.7447	Intermediate Similarity	NPD7699	Phase 2
0.7443	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7801	Approved
0.7427	Intermediate Similarity	NPD6844	Discontinued
0.7425	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD8151	Discontinued
0.7409	Intermediate Similarity	NPD7584	Approved
0.7407	Intermediate Similarity	NPD7033	Discontinued
0.7394	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD2861	Phase 2
0.7378	Intermediate Similarity	NPD2424	Discontinued
0.7358	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD4287	Approved
0.7342	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD4361	Phase 2
0.734	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD5124	Phase 1
0.7329	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD2403	Approved
0.7301	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD5760	Phase 2
0.7283	Intermediate Similarity	NPD5761	Phase 2
0.7278	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4060	Phase 1
0.7267	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD7685	Pre-registration
0.725	Intermediate Similarity	NPD3764	Approved
0.7234	Intermediate Similarity	NPD6213	Phase 3
0.7234	Intermediate Similarity	NPD6212	Phase 3
0.7234	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1610	Phase 2
0.7226	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD230	Phase 1
0.7219	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD1471	Phase 3
0.7193	Intermediate Similarity	NPD1653	Approved
0.7188	Intermediate Similarity	NPD3027	Phase 3
0.7184	Intermediate Similarity	NPD8455	Phase 2
0.7176	Intermediate Similarity	NPD6273	Approved
0.716	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7240	Approved
0.7152	Intermediate Similarity	NPD5404	Approved
0.7152	Intermediate Similarity	NPD5406	Approved
0.7152	Intermediate Similarity	NPD5405	Approved
0.7152	Intermediate Similarity	NPD5408	Approved
0.7152	Intermediate Similarity	NPD1470	Approved
0.7151	Intermediate Similarity	NPD7458	Discontinued
0.7143	Intermediate Similarity	NPD1729	Discontinued
0.7143	Intermediate Similarity	NPD4288	Approved
0.7143	Intermediate Similarity	NPD6190	Approved
0.7143	Intermediate Similarity	NPD3268	Approved
0.7135	Intermediate Similarity	NPD8285	Discontinued
0.7128	Intermediate Similarity	NPD8320	Phase 1
0.7128	Intermediate Similarity	NPD8319	Approved
0.7117	Intermediate Similarity	NPD447	Suspended
0.7117	Intermediate Similarity	NPD6355	Discontinued
0.7115	Intermediate Similarity	NPD1201	Approved
0.7108	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD8155	Clinical (unspecified phase)

Structure

NPC472402 OpenBabel07101718182D 29 33 0 0 1 0 0 0 0 0999 V2000 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7350 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3690 -3.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -4.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 25 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3400677
ZINC

Physicochemical Properties

Molecular Weight:	394.14
ALogP:	0.0213
MLogP:	3.33
XLogP:	2.575
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	29

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