NPASS Natural Product

Natural Product: NPC29411

Natural Product ID:	NPC29411
Common Name:	Phellibaumin A
IUPAC Name:	3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7,8-dihydroxypyrano[4,3-b][1]benzofuran-1-one
Synonyms:	Phellibaumin A
Molecular Formula:	C19H12O7
Standard InCHIKey:	RXORBHSDVJWVOW-HNQUOIGGSA-N
Standard InCHI:	InChI=1S/C19H12O7/c20-12-4-2-9(5-13(12)21)1-3-10-6-17-18(19(24)25-10)11-7-14(22)15(23)8-16(11)26-17/h1-8,20-23H/b3-1+
Canonical SMILES:	Oc1cc(/C=C/c2oc(=O)c3c(c2)oc2c3cc(c(c2)O)O)ccc1O
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
NPO32484	phellinus baumii	Species	Hymenochaetaceae	Eukaryota				PMID[21531558]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	52960	nM	DrugMatrix in vitro pharmacology data

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 NPC29411 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	338
0.1-0.2	1450
0.2-0.3	3000
0.3-0.4	6768
0.4-0.5	5973
0.5-0.6	2738
0.6-0.7	3989
0.7-0.8	4440
0.8-0.85	1532
0.85-0.9	615
0.9-0.95	42
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9623	High Similarity	NPC86477
0.9506	High Similarity	NPC261471
0.9503	High Similarity	NPC218533
0.9503	High Similarity	NPC78830
0.939	High Similarity	NPC164384
0.9367	High Similarity	NPC300680
0.9355	High Similarity	NPC125300
0.9321	High Similarity	NPC202470
0.9308	High Similarity	NPC188486
0.9268	High Similarity	NPC37606
0.9259	High Similarity	NPC50394
0.9255	High Similarity	NPC291110
0.925	High Similarity	NPC312056
0.925	High Similarity	NPC84515
0.9222	High Similarity	NPC97523
0.9198	High Similarity	NPC277480
0.9193	High Similarity	NPC89131
0.9182	High Similarity	NPC16935
0.9182	High Similarity	NPC196879
0.9141	High Similarity	NPC470704
0.9136	High Similarity	NPC37183
0.9108	High Similarity	NPC41326
0.9107	High Similarity	NPC47883
0.9102	High Similarity	NPC98546
0.9102	High Similarity	NPC297807
0.9097	High Similarity	NPC118726
0.9097	High Similarity	NPC12367
0.9074	High Similarity	NPC39305
0.9074	High Similarity	NPC59295
0.9074	High Similarity	NPC263092
0.9074	High Similarity	NPC1706
0.9074	High Similarity	NPC1755
0.9074	High Similarity	NPC133065
0.9057	High Similarity	NPC45131
0.9057	High Similarity	NPC472461
0.9036	High Similarity	NPC473834
0.9036	High Similarity	NPC310794
0.9032	High Similarity	NPC130230
0.9032	High Similarity	NPC239312
0.9032	High Similarity	NPC275772
0.9024	High Similarity	NPC247973
0.9018	High Similarity	NPC45449
0.9018	High Similarity	NPC38914
0.9018	High Similarity	NPC36320
0.9018	High Similarity	NPC39306
0.9012	High Similarity	NPC238995
0.8981	High Similarity	NPC184136
0.8981	High Similarity	NPC45873
0.8976	High Similarity	NPC54098
0.8976	High Similarity	NPC248593
0.8976	High Similarity	NPC247964
0.8976	High Similarity	NPC174700
0.8976	High Similarity	NPC28589
0.8976	High Similarity	NPC230619
0.8974	High Similarity	NPC276930
0.8974	High Similarity	NPC194856
0.8944	High Similarity	NPC244750
0.8938	High Similarity	NPC13879
0.8929	High Similarity	NPC24258
0.8924	High Similarity	NPC251110
0.8922	High Similarity	NPC117450
0.8922	High Similarity	NPC82217
0.8922	High Similarity	NPC233956
0.8922	High Similarity	NPC216842
0.8922	High Similarity	NPC476640
0.8917	High Similarity	NPC195351
0.8917	High Similarity	NPC17286
0.8917	High Similarity	NPC296197
0.8917	High Similarity	NPC259713
0.8917	High Similarity	NPC216318
0.891	High Similarity	NPC207729
0.8909	High Similarity	NPC241820
0.8903	High Similarity	NPC70136
0.8903	High Similarity	NPC155144
0.8896	High Similarity	NPC272722
0.8895	High Similarity	NPC248315
0.8889	High Similarity	NPC115432
0.8889	High Similarity	NPC260296
0.8889	High Similarity	NPC154527
0.8875	High Similarity	NPC20830
0.8875	High Similarity	NPC99199
0.8875	High Similarity	NPC256612
0.8869	High Similarity	NPC227906
0.8869	High Similarity	NPC287243
0.8869	High Similarity	NPC290304
0.8869	High Similarity	NPC236327
0.8868	High Similarity	NPC275836
0.8868	High Similarity	NPC187498
0.8868	High Similarity	NPC57030
0.8868	High Similarity	NPC222830
0.8868	High Similarity	NPC188203
0.8868	High Similarity	NPC275722
0.8868	High Similarity	NPC120163
0.8868	High Similarity	NPC156222
0.8868	High Similarity	NPC100887
0.8868	High Similarity	NPC241498
0.8868	High Similarity	NPC83508
0.8868	High Similarity	NPC162313
0.8868	High Similarity	NPC198826
0.8868	High Similarity	NPC301323
0.8868	High Similarity	NPC212678
0.8868	High Similarity	NPC293183
0.8868	High Similarity	NPC239128
0.8868	High Similarity	NPC71334
0.8868	High Similarity	NPC25270
0.8868	High Similarity	NPC131624
0.8868	High Similarity	NPC256283
0.8862	High Similarity	NPC47386
0.8861	High Similarity	NPC61620
0.8861	High Similarity	NPC77858
0.8861	High Similarity	NPC248102
0.8861	High Similarity	NPC10467
0.8861	High Similarity	NPC62042
0.8854	High Similarity	NPC218490
0.8841	High Similarity	NPC110257
0.8839	High Similarity	NPC279121
0.8837	High Similarity	NPC226725
0.8834	High Similarity	NPC162668
0.8827	High Similarity	NPC185258
0.8827	High Similarity	NPC172770
0.8824	High Similarity	NPC183843
0.8817	High Similarity	NPC8127
0.8817	High Similarity	NPC471841
0.8817	High Similarity	NPC49667
0.8812	High Similarity	NPC69394
0.8812	High Similarity	NPC47781
0.8812	High Similarity	NPC472462
0.8812	High Similarity	NPC88645
0.8812	High Similarity	NPC89474
0.8812	High Similarity	NPC206238
0.8812	High Similarity	NPC72370
0.8812	High Similarity	NPC292214
0.8812	High Similarity	NPC176775
0.8812	High Similarity	NPC255350
0.8812	High Similarity	NPC231018
0.8812	High Similarity	NPC160951
0.8812	High Similarity	NPC167091
0.8812	High Similarity	NPC183878
0.8812	High Similarity	NPC274327
0.8812	High Similarity	NPC22519
0.8812	High Similarity	NPC271779
0.8812	High Similarity	NPC145379
0.8805	High Similarity	NPC23668
0.8805	High Similarity	NPC115324
0.8805	High Similarity	NPC193976
0.8805	High Similarity	NPC225731
0.8805	High Similarity	NPC204515
0.8805	High Similarity	NPC202157
0.8802	High Similarity	NPC281835
0.8802	High Similarity	NPC131866
0.8802	High Similarity	NPC476641
0.8793	High Similarity	NPC295436
0.879	High Similarity	NPC51443
0.879	High Similarity	NPC74881
0.879	High Similarity	NPC17816
0.879	High Similarity	NPC108406
0.879	High Similarity	NPC168803
0.8788	High Similarity	NPC259007
0.8788	High Similarity	NPC329215
0.8788	High Similarity	NPC259757
0.8788	High Similarity	NPC204088
0.878	High Similarity	NPC329760
0.878	High Similarity	NPC81679
0.8779	High Similarity	NPC71260
0.8774	High Similarity	NPC175013
0.8773	High Similarity	NPC225624
0.8773	High Similarity	NPC285973
0.8773	High Similarity	NPC476980
0.8773	High Similarity	NPC139036
0.8765	High Similarity	NPC210084
0.8765	High Similarity	NPC99597
0.8765	High Similarity	NPC268360
0.8765	High Similarity	NPC475783
0.8765	High Similarity	NPC79053
0.8758	High Similarity	NPC213622
0.8758	High Similarity	NPC4455
0.8758	High Similarity	NPC2928
0.8758	High Similarity	NPC201451
0.8758	High Similarity	NPC196439
0.8758	High Similarity	NPC146165
0.8758	High Similarity	NPC92659
0.8758	High Similarity	NPC80489
0.8758	High Similarity	NPC183597
0.8758	High Similarity	NPC44079
0.8758	High Similarity	NPC214138
0.8758	High Similarity	NPC208197
0.8758	High Similarity	NPC50715
0.8758	High Similarity	NPC26227
0.8758	High Similarity	NPC167815
0.8758	High Similarity	NPC227325
0.8758	High Similarity	NPC113906
0.8758	High Similarity	NPC280339
0.8758	High Similarity	NPC2476
0.8758	High Similarity	NPC128863
0.8758	High Similarity	NPC138360
0.8758	High Similarity	NPC163780
0.8758	High Similarity	NPC201136
0.875	High Similarity	NPC101996
0.875	High Similarity	NPC60972
0.875	High Similarity	NPC249570

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC29411 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	341
0.1-0.2	926
0.2-0.3	1682
0.3-0.4	2610
0.4-0.5	1987
0.5-0.6	1081
0.6-0.7	374
0.7-0.8	124
0.8-0.85	30
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8839	High Similarity	NPD1511	Approved
0.8812	High Similarity	NPD2801	Approved
0.8726	High Similarity	NPD1512	Approved
0.865	High Similarity	NPD3749	Approved
0.8571	High Similarity	NPD3818	Discontinued
0.8519	High Similarity	NPD1934	Approved
0.8476	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD3882	Suspended
0.8466	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD1465	Phase 2
0.8333	Intermediate Similarity	NPD6232	Discontinued
0.8333	Intermediate Similarity	NPD2344	Approved
0.8324	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD3817	Phase 2
0.8294	Intermediate Similarity	NPD7473	Discontinued
0.8284	Intermediate Similarity	NPD3926	Phase 2
0.8214	Intermediate Similarity	NPD5494	Approved
0.8176	Intermediate Similarity	NPD3750	Approved
0.8166	Intermediate Similarity	NPD1247	Approved
0.8155	Intermediate Similarity	NPD919	Approved
0.8129	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD6166	Phase 2
0.8125	Intermediate Similarity	NPD2309	Approved
0.8113	Intermediate Similarity	NPD1243	Approved
0.8098	Intermediate Similarity	NPD920	Approved
0.8092	Intermediate Similarity	NPD5844	Phase 1
0.8089	Intermediate Similarity	NPD1510	Phase 2
0.8086	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD5402	Approved
0.8065	Intermediate Similarity	NPD943	Approved
0.8057	Intermediate Similarity	NPD6559	Discontinued
0.805	Intermediate Similarity	NPD1549	Phase 2
0.8024	Intermediate Similarity	NPD7819	Suspended
0.8	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD7054	Approved
0.7988	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7075	Discontinued
0.7987	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7963	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD4380	Phase 2
0.7943	Intermediate Similarity	NPD7074	Phase 3
0.7943	Intermediate Similarity	NPD7472	Approved
0.7937	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD6799	Approved
0.7904	Intermediate Similarity	NPD7411	Suspended
0.7898	Intermediate Similarity	NPD6797	Phase 2
0.7888	Intermediate Similarity	NPD2800	Approved
0.7862	Intermediate Similarity	NPD3748	Approved
0.7857	Intermediate Similarity	NPD6801	Discontinued
0.7853	Intermediate Similarity	NPD7251	Discontinued
0.7844	Intermediate Similarity	NPD6599	Discontinued
0.7834	Intermediate Similarity	NPD1240	Approved
0.7824	Intermediate Similarity	NPD7768	Phase 2
0.7816	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD2935	Discontinued
0.7812	Intermediate Similarity	NPD2796	Approved
0.7785	Intermediate Similarity	NPD230	Phase 1
0.7784	Intermediate Similarity	NPD3226	Approved
0.7771	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD2532	Approved
0.7758	Intermediate Similarity	NPD2534	Approved
0.7758	Intermediate Similarity	NPD2533	Approved
0.7736	Intermediate Similarity	NPD1607	Approved
0.7709	Intermediate Similarity	NPD7808	Phase 3
0.7707	Intermediate Similarity	NPD2313	Discontinued
0.7702	Intermediate Similarity	NPD1551	Phase 2
0.7673	Intermediate Similarity	NPD447	Suspended
0.7665	Intermediate Similarity	NPD5403	Approved
0.7661	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD5401	Approved
0.765	Intermediate Similarity	NPD4287	Approved
0.765	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD6959	Discontinued
0.764	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD2296	Approved
0.7546	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD2346	Discontinued
0.7543	Intermediate Similarity	NPD7199	Phase 2
0.7541	Intermediate Similarity	NPD8434	Phase 2
0.7531	Intermediate Similarity	NPD2799	Discontinued
0.7528	Intermediate Similarity	NPD3751	Discontinued
0.7516	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1203	Approved
0.7486	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3764	Approved
0.7458	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD6234	Discontinued
0.7423	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD9269	Phase 2
0.7412	Intermediate Similarity	NPD1653	Approved
0.741	Intermediate Similarity	NPD4628	Phase 3
0.7403	Intermediate Similarity	NPD5953	Discontinued
0.7391	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1613	Approved
0.738	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD6190	Approved
0.7337	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1471	Phase 3
0.7333	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7229	Phase 3
0.7303	Intermediate Similarity	NPD6808	Phase 2
0.7293	Intermediate Similarity	NPD7286	Phase 2
0.7267	Intermediate Similarity	NPD3268	Approved
0.7257	Intermediate Similarity	NPD4288	Approved
0.7241	Intermediate Similarity	NPD37	Approved
0.7239	Intermediate Similarity	NPD1933	Approved
0.7228	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD4966	Approved
0.7216	Intermediate Similarity	NPD4967	Phase 2
0.7216	Intermediate Similarity	NPD4965	Approved
0.7212	Intermediate Similarity	NPD4308	Phase 3
0.7207	Intermediate Similarity	NPD5710	Approved
0.7207	Intermediate Similarity	NPD3787	Discontinued
0.7207	Intermediate Similarity	NPD5711	Approved
0.7197	Intermediate Similarity	NPD9717	Approved
0.7197	Intermediate Similarity	NPD1608	Approved
0.7189	Intermediate Similarity	NPD8313	Approved
0.7189	Intermediate Similarity	NPD8312	Approved
0.7176	Intermediate Similarity	NPD7390	Discontinued
0.7174	Intermediate Similarity	NPD7685	Pre-registration
0.717	Intermediate Similarity	NPD2797	Approved
0.7169	Intermediate Similarity	NPD6099	Approved
0.7169	Intermediate Similarity	NPD5405	Approved
0.7169	Intermediate Similarity	NPD6100	Approved
0.7169	Intermediate Similarity	NPD5404	Approved
0.7169	Intermediate Similarity	NPD5406	Approved
0.7169	Intermediate Similarity	NPD5408	Approved
0.7161	Intermediate Similarity	NPD9268	Approved
0.7143	Intermediate Similarity	NPD6280	Approved
0.7143	Intermediate Similarity	NPD7228	Approved
0.7143	Intermediate Similarity	NPD6279	Approved
0.7134	Intermediate Similarity	NPD422	Phase 1
0.7134	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD2798	Approved
0.7108	Intermediate Similarity	NPD7033	Discontinued
0.7107	Intermediate Similarity	NPD3225	Approved
0.7085	Intermediate Similarity	NPD8151	Discontinued
0.7072	Intermediate Similarity	NPD5242	Approved
0.7069	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3267	Approved
0.7063	Intermediate Similarity	NPD3266	Approved
0.7063	Intermediate Similarity	NPD1470	Approved
0.7055	Intermediate Similarity	NPD411	Approved
0.7047	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD6832	Phase 2
0.7026	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD17	Approved
0.7005	Intermediate Similarity	NPD7435	Discontinued
0.6994	Remote Similarity	NPD3027	Phase 3
0.6988	Remote Similarity	NPD6651	Approved
0.6981	Remote Similarity	NPD1481	Phase 2
0.6975	Remote Similarity	NPD9494	Approved
0.697	Remote Similarity	NPD4307	Phase 2
0.6957	Remote Similarity	NPD1164	Approved
0.6952	Remote Similarity	NPD7549	Discontinued
0.6951	Remote Similarity	NPD1296	Phase 2
0.6939	Remote Similarity	NPD6782	Approved
0.6939	Remote Similarity	NPD6780	Approved
0.6939	Remote Similarity	NPD6781	Approved
0.6939	Remote Similarity	NPD6777	Approved
0.6939	Remote Similarity	NPD6779	Approved
0.6939	Remote Similarity	NPD6778	Approved
0.6939	Remote Similarity	NPD6776	Approved
0.6937	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4908	Phase 1
0.6931	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD7783	Phase 2
0.6918	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD1535	Discovery
0.6918	Remote Similarity	NPD1610	Phase 2
0.6909	Remote Similarity	NPD6233	Phase 2
0.6895	Remote Similarity	NPD8150	Discontinued
0.6889	Remote Similarity	NPD6971	Discontinued
0.6879	Remote Similarity	NPD1548	Phase 1
0.6871	Remote Similarity	NPD2861	Phase 2
0.686	Remote Similarity	NPD2354	Approved
0.6854	Remote Similarity	NPD6844	Discontinued
0.6851	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD6798	Discontinued
0.6848	Remote Similarity	NPD2403	Approved
0.6845	Remote Similarity	NPD1252	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD6355	Discontinued
0.6821	Remote Similarity	NPD4361	Phase 2
0.6821	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD8455	Phase 2
0.6816	Remote Similarity	NPD5760	Phase 2

Structure

NPC29411 OpenBabel07101718292D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 3.0898 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -0.3955 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 2.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 2.6831 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54581651
ChEMBL	CHEMBL1780024
ZINC

Physicochemical Properties

Molecular Weight:	352.06
ALogP:	-1.5976
MLogP:	2.78
XLogP:	2.424
# Rotatable Bonds:	6
Polar Surface Area:	120.36
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	26

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