NPASS Natural Product

Natural Product: NPC469610

Natural Product ID:	NPC469610
Common Name:	Expansol A
IUPAC Name:	2-[[3-hydroxy-4-[(2R)-2-methoxy-6-methylheptan-2-yl]phenyl]methyl]-5-(3-hydroxy-5-methylphenoxy)-3-methylphenol
Synonyms:
Molecular Formula:	C30H38O5
Standard InCHIKey:	BYIFXAQYMQCOCD-SSEXGKCCSA-N
Standard InCHI:	InChI=1S/C30H38O5/c1-19(2)8-7-11-30(5,34-6)27-10-9-22(16-29(27)33)15-26-21(4)14-25(18-28(26)32)35-24-13-20(3)12-23(31)17-24/h9-10,12-14,16-19,31-33H,7-8,11,15H2,1-6H3/t30-/m1/s1
Canonical SMILES:	CO[C@@](c1ccc(cc1O)Cc1c(C)cc(cc1O)Oc1cc(C)cc(c1)O)(CCCC(C)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
NPO28107	Penicillium expansum	Species	Aspergillaceae	Eukaryota				PMID[20415462]

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
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	15700	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 NPC469610 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	288
0.1-0.2	1250
0.2-0.3	2273
0.3-0.4	6553
0.4-0.5	6876
0.5-0.6	2437
0.6-0.7	5272
0.7-0.8	5025
0.8-0.85	634
0.85-0.9	253
0.9-0.95	25
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9921	High Similarity	NPC469611
0.9841	High Similarity	NPC8899
0.9531	High Similarity	NPC472590
0.9365	High Similarity	NPC113495
0.9231	High Similarity	NPC471517
0.9231	High Similarity	NPC473309
0.9225	High Similarity	NPC471519
0.9225	High Similarity	NPC471518
0.9225	High Similarity	NPC96719
0.9225	High Similarity	NPC222108
0.9219	High Similarity	NPC46978
0.9219	High Similarity	NPC473221
0.9147	High Similarity	NPC215300
0.9141	High Similarity	NPC82299
0.9141	High Similarity	NPC170485
0.9134	High Similarity	NPC270030
0.9104	High Similarity	NPC35550
0.9098	High Similarity	NPC11727
0.9098	High Similarity	NPC15109
0.9084	High Similarity	NPC160623
0.9084	High Similarity	NPC282508
0.9077	High Similarity	NPC16577
0.907	High Similarity	NPC53781
0.9062	High Similarity	NPC105031
0.903	High Similarity	NPC141717
0.9023	High Similarity	NPC473107
0.9008	High Similarity	NPC254000
0.9	High Similarity	NPC38017
0.8992	High Similarity	NPC26879
0.8992	High Similarity	NPC283049
0.8992	High Similarity	NPC50315
0.8992	High Similarity	NPC230479
0.8984	High Similarity	NPC228503
0.8984	High Similarity	NPC138248
0.8976	High Similarity	NPC74137
0.8968	High Similarity	NPC102639
0.8955	High Similarity	NPC37410
0.8931	High Similarity	NPC93962
0.8931	High Similarity	NPC472797
0.8915	High Similarity	NPC105718
0.8915	High Similarity	NPC278955
0.8906	High Similarity	NPC96940
0.8905	High Similarity	NPC71046
0.8889	High Similarity	NPC170328
0.8889	High Similarity	NPC472648
0.8889	High Similarity	NPC472647
0.8889	High Similarity	NPC133463
0.8889	High Similarity	NPC472800
0.8889	High Similarity	NPC206525
0.8889	High Similarity	NPC472649
0.8889	High Similarity	NPC191462
0.8872	High Similarity	NPC472798
0.8855	High Similarity	NPC53986
0.8855	High Similarity	NPC38664
0.8849	High Similarity	NPC469795
0.8832	High Similarity	NPC182509
0.8832	High Similarity	NPC213607
0.8832	High Similarity	NPC273623
0.8832	High Similarity	NPC174787
0.8824	High Similarity	NPC266006
0.8824	High Similarity	NPC71465
0.8824	High Similarity	NPC472646
0.8819	High Similarity	NPC218753
0.8815	High Similarity	NPC313081
0.8815	High Similarity	NPC125579
0.8815	High Similarity	NPC258780
0.881	High Similarity	NPC184302
0.8797	High Similarity	NPC211413
0.8797	High Similarity	NPC164804
0.8797	High Similarity	NPC244888
0.8797	High Similarity	NPC118683
0.8797	High Similarity	NPC68205
0.8797	High Similarity	NPC293203
0.8779	High Similarity	NPC473134
0.8768	High Similarity	NPC472089
0.8768	High Similarity	NPC265075
0.876	High Similarity	NPC261992
0.876	High Similarity	NPC76465
0.876	High Similarity	NPC38761
0.8759	High Similarity	NPC132804
0.8759	High Similarity	NPC275061
0.8759	High Similarity	NPC220344
0.8759	High Similarity	NPC243996
0.875	High Similarity	NPC54972
0.875	High Similarity	NPC193364
0.875	High Similarity	NPC234952
0.875	High Similarity	NPC471522
0.875	High Similarity	NPC476633
0.875	High Similarity	NPC126101
0.8741	High Similarity	NPC476617
0.8741	High Similarity	NPC476616
0.8741	High Similarity	NPC476615
0.8731	High Similarity	NPC13005
0.873	High Similarity	NPC190514
0.8723	High Similarity	NPC471608
0.8722	High Similarity	NPC474481
0.8714	High Similarity	NPC473845
0.8712	High Similarity	NPC39064
0.8712	High Similarity	NPC38604
0.8712	High Similarity	NPC211179
0.8712	High Similarity	NPC47283
0.8705	High Similarity	NPC472088
0.8705	High Similarity	NPC472087
0.8696	High Similarity	NPC12668
0.8696	High Similarity	NPC308768
0.8686	High Similarity	NPC230919
0.8686	High Similarity	NPC56329
0.8686	High Similarity	NPC242715
0.8686	High Similarity	NPC22902
0.8686	High Similarity	NPC266453
0.8686	High Similarity	NPC200935
0.8686	High Similarity	NPC470308
0.8686	High Similarity	NPC470307
0.8682	High Similarity	NPC188997
0.8682	High Similarity	NPC77789
0.8682	High Similarity	NPC36016
0.8682	High Similarity	NPC100099
0.8682	High Similarity	NPC18128
0.8676	High Similarity	NPC69029
0.8676	High Similarity	NPC108198
0.8676	High Similarity	NPC294884
0.8676	High Similarity	NPC111655
0.8676	High Similarity	NPC158142
0.8676	High Similarity	NPC200557
0.8676	High Similarity	NPC10314
0.8667	High Similarity	NPC36661
0.8667	High Similarity	NPC77196
0.8661	High Similarity	NPC85895
0.8661	High Similarity	NPC137294
0.8657	High Similarity	NPC15543
0.8657	High Similarity	NPC129784
0.8657	High Similarity	NPC280653
0.8657	High Similarity	NPC228369
0.8657	High Similarity	NPC129106
0.8657	High Similarity	NPC476166
0.8657	High Similarity	NPC207892
0.8657	High Similarity	NPC268917
0.8657	High Similarity	NPC206224
0.8657	High Similarity	NPC17343
0.8657	High Similarity	NPC236014
0.8657	High Similarity	NPC164574
0.8657	High Similarity	NPC12875
0.8657	High Similarity	NPC181497
0.8657	High Similarity	NPC118114
0.8657	High Similarity	NPC162801
0.8657	High Similarity	NPC271945
0.8657	High Similarity	NPC196765
0.8657	High Similarity	NPC150011
0.8657	High Similarity	NPC300875
0.8652	High Similarity	NPC149633
0.8651	High Similarity	NPC69261
0.8651	High Similarity	NPC470759
0.8651	High Similarity	NPC474933
0.8651	High Similarity	NPC33270
0.8651	High Similarity	NPC15860
0.8651	High Similarity	NPC219070
0.8651	High Similarity	NPC127894
0.8647	High Similarity	NPC134360
0.8647	High Similarity	NPC472796
0.8647	High Similarity	NPC472795
0.8643	High Similarity	NPC163508
0.8643	High Similarity	NPC173203
0.8643	High Similarity	NPC469630
0.8626	High Similarity	NPC103420
0.8626	High Similarity	NPC102540
0.8626	High Similarity	NPC285040
0.8626	High Similarity	NPC476254
0.8626	High Similarity	NPC17809
0.8626	High Similarity	NPC293801
0.8626	High Similarity	NPC188022
0.8626	High Similarity	NPC131397
0.8623	High Similarity	NPC243759
0.8623	High Similarity	NPC105847
0.8623	High Similarity	NPC218131
0.8623	High Similarity	NPC55947
0.8623	High Similarity	NPC184613
0.8623	High Similarity	NPC32630
0.8613	High Similarity	NPC265433
0.8613	High Similarity	NPC327735
0.8613	High Similarity	NPC162659
0.8613	High Similarity	NPC30632
0.8613	High Similarity	NPC143139
0.8613	High Similarity	NPC202846
0.8613	High Similarity	NPC205442
0.8613	High Similarity	NPC173660
0.8613	High Similarity	NPC248727
0.8613	High Similarity	NPC270456
0.8611	High Similarity	NPC158784
0.8605	High Similarity	NPC212965
0.8603	High Similarity	NPC115335
0.8603	High Similarity	NPC317380
0.8603	High Similarity	NPC97834
0.8603	High Similarity	NPC125649
0.8603	High Similarity	NPC223008
0.8603	High Similarity	NPC198154
0.8603	High Similarity	NPC296915
0.8603	High Similarity	NPC209199
0.8603	High Similarity	NPC225696
0.8601	High Similarity	NPC212142
0.8593	High Similarity	NPC14224

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	988
0.2-0.3	1302
0.3-0.4	2638
0.4-0.5	1954
0.5-0.6	1068
0.6-0.7	693
0.7-0.8	220
0.8-0.85	12
0.85-0.9	3
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9147	High Similarity	NPD4908	Phase 1
0.9077	High Similarity	NPD4625	Phase 3
0.9008	High Similarity	NPD4907	Clinical (unspecified phase)
0.8906	High Similarity	NPD4749	Approved
0.875	High Similarity	NPD1610	Phase 2
0.8722	High Similarity	NPD6410	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD1548	Phase 1
0.8417	Intermediate Similarity	NPD6100	Approved
0.8417	Intermediate Similarity	NPD6099	Approved
0.8296	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD2861	Phase 2
0.8222	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD1613	Approved
0.8188	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.806	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6696	Suspended
0.7986	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7971	Intermediate Similarity	NPD3027	Phase 3
0.7959	Intermediate Similarity	NPD7447	Phase 1
0.7929	Intermediate Similarity	NPD4060	Phase 1
0.7923	Intermediate Similarity	NPD6671	Approved
0.7914	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD4750	Phase 3
0.7817	Intermediate Similarity	NPD4097	Suspended
0.7808	Intermediate Similarity	NPD3892	Phase 2
0.7808	Intermediate Similarity	NPD3750	Approved
0.7808	Intermediate Similarity	NPD7466	Approved
0.7794	Intermediate Similarity	NPD5327	Phase 3
0.7778	Intermediate Similarity	NPD422	Phase 1
0.777	Intermediate Similarity	NPD7213	Phase 3
0.777	Intermediate Similarity	NPD7212	Phase 2
0.7754	Intermediate Similarity	NPD6584	Phase 3
0.7746	Intermediate Similarity	NPD5735	Approved
0.7727	Intermediate Similarity	NPD7340	Approved
0.7727	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD6959	Discontinued
0.7692	Intermediate Similarity	NPD6353	Approved
0.7662	Intermediate Similarity	NPD7819	Suspended
0.7658	Intermediate Similarity	NPD7229	Phase 3
0.763	Intermediate Similarity	NPD4626	Approved
0.7626	Intermediate Similarity	NPD4624	Approved
0.7625	Intermediate Similarity	NPD7473	Discontinued
0.7622	Intermediate Similarity	NPD5124	Phase 1
0.7622	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6674	Discontinued
0.76	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD7199	Phase 2
0.7589	Intermediate Similarity	NPD7095	Approved
0.7571	Intermediate Similarity	NPD3018	Phase 2
0.7564	Intermediate Similarity	NPD7768	Phase 2
0.7552	Intermediate Similarity	NPD4140	Approved
0.7551	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD7037	Approved
0.7547	Intermediate Similarity	NPD6232	Discontinued
0.7536	Intermediate Similarity	NPD6582	Phase 2
0.7536	Intermediate Similarity	NPD6583	Phase 3
0.7535	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD7041	Phase 2
0.7531	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5283	Phase 1
0.75	Intermediate Similarity	NPD1398	Phase 1
0.7484	Intermediate Similarity	NPD37	Approved
0.7483	Intermediate Similarity	NPD5763	Approved
0.7483	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5762	Approved
0.7483	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD8651	Approved
0.7468	Intermediate Similarity	NPD6234	Discontinued
0.7467	Intermediate Similarity	NPD6815	Approved
0.7466	Intermediate Similarity	NPD3748	Approved
0.746	Intermediate Similarity	NPD846	Approved
0.746	Intermediate Similarity	NPD940	Approved
0.7452	Intermediate Similarity	NPD4967	Phase 2
0.7452	Intermediate Similarity	NPD4966	Approved
0.7452	Intermediate Similarity	NPD4965	Approved
0.7448	Intermediate Similarity	NPD1607	Approved
0.7442	Intermediate Similarity	NPD2342	Discontinued
0.7436	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD1549	Phase 2
0.7431	Intermediate Similarity	NPD2238	Phase 2
0.7429	Intermediate Similarity	NPD2797	Approved
0.7426	Intermediate Similarity	NPD5691	Approved
0.7424	Intermediate Similarity	NPD7635	Approved
0.7424	Intermediate Similarity	NPD5535	Approved
0.741	Intermediate Similarity	NPD2983	Phase 2
0.741	Intermediate Similarity	NPD2982	Phase 2
0.7405	Intermediate Similarity	NPD3749	Approved
0.7403	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1611	Approved
0.7388	Intermediate Similarity	NPD7157	Approved
0.7381	Intermediate Similarity	NPD1242	Phase 1
0.7372	Intermediate Similarity	NPD1934	Approved
0.7361	Intermediate Similarity	NPD7265	Discontinued
0.7357	Intermediate Similarity	NPD1283	Approved
0.7347	Intermediate Similarity	NPD1510	Phase 2
0.7342	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD2232	Approved
0.7338	Intermediate Similarity	NPD2233	Approved
0.7338	Intermediate Similarity	NPD1608	Approved
0.7338	Intermediate Similarity	NPD2981	Phase 2
0.7338	Intermediate Similarity	NPD2230	Approved
0.7328	Intermediate Similarity	NPD5451	Approved
0.7325	Intermediate Similarity	NPD2801	Approved
0.731	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD3620	Phase 2
0.731	Intermediate Similarity	NPD1240	Approved
0.7308	Intermediate Similarity	NPD7411	Suspended
0.7308	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD1511	Approved
0.7302	Intermediate Similarity	NPD3020	Approved
0.7299	Intermediate Similarity	NPD1651	Approved
0.7297	Intermediate Similarity	NPD1551	Phase 2
0.7297	Intermediate Similarity	NPD2796	Approved
0.7293	Intermediate Similarity	NPD7843	Approved
0.7292	Intermediate Similarity	NPD6798	Discontinued
0.7292	Intermediate Similarity	NPD3268	Approved
0.7267	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD8054	Approved
0.7262	Intermediate Similarity	NPD8053	Approved
0.726	Intermediate Similarity	NPD6355	Discontinued
0.7256	Intermediate Similarity	NPD7228	Approved
0.7255	Intermediate Similarity	NPD2533	Approved
0.7255	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD2532	Approved
0.7255	Intermediate Similarity	NPD2534	Approved
0.7252	Intermediate Similarity	NPD2684	Approved
0.7246	Intermediate Similarity	NPD1778	Approved
0.7246	Intermediate Similarity	NPD5846	Approved
0.7246	Intermediate Similarity	NPD6516	Phase 2
0.7241	Intermediate Similarity	NPD8032	Phase 2
0.7239	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6166	Phase 2
0.7231	Intermediate Similarity	NPD968	Approved
0.723	Intermediate Similarity	NPD7033	Discontinued
0.7226	Intermediate Similarity	NPD3091	Approved
0.7219	Intermediate Similarity	NPD7003	Approved
0.7215	Intermediate Similarity	NPD5929	Approved
0.7208	Intermediate Similarity	NPD1512	Approved
0.7208	Intermediate Similarity	NPD6090	Discontinued
0.7205	Intermediate Similarity	NPD6746	Phase 2
0.7197	Intermediate Similarity	NPD3022	Approved
0.7197	Intermediate Similarity	NPD3021	Approved
0.719	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7075	Discontinued
0.7183	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD3094	Phase 2
0.7179	Intermediate Similarity	NPD3226	Approved
0.7174	Intermediate Similarity	NPD3443	Approved
0.7174	Intermediate Similarity	NPD3445	Approved
0.7174	Intermediate Similarity	NPD3444	Approved
0.7174	Intermediate Similarity	NPD6830	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD3764	Approved
0.7143	Intermediate Similarity	NPD1281	Approved
0.7143	Intermediate Similarity	NPD7549	Discontinued
0.7143	Intermediate Similarity	NPD3092	Approved
0.7143	Intermediate Similarity	NPD1091	Approved
0.7143	Intermediate Similarity	NPD288	Approved
0.7134	Intermediate Similarity	NPD6599	Discontinued
0.7134	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD709	Approved
0.7125	Intermediate Similarity	NPD3882	Suspended
0.7124	Intermediate Similarity	NPD6667	Approved
0.7124	Intermediate Similarity	NPD6666	Approved
0.7122	Intermediate Similarity	NPD17	Approved
0.7122	Intermediate Similarity	NPD2668	Approved
0.7122	Intermediate Similarity	NPD4059	Approved
0.7122	Intermediate Similarity	NPD2667	Approved
0.7114	Intermediate Similarity	NPD4308	Phase 3
0.7114	Intermediate Similarity	NPD4108	Discontinued
0.7114	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD3225	Approved
0.7107	Intermediate Similarity	NPD7046	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4628	Phase 3
0.7101	Intermediate Similarity	NPD6581	Approved
0.7101	Intermediate Similarity	NPD7741	Discontinued
0.7101	Intermediate Similarity	NPD6580	Approved
0.7097	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD2157	Approved
0.709	Intermediate Similarity	NPD228	Approved
0.7089	Intermediate Similarity	NPD6072	Discontinued
0.7083	Intermediate Similarity	NPD5736	Approved
0.7083	Intermediate Similarity	NPD1712	Approved
0.7083	Intermediate Similarity	NPD6559	Discontinued
0.7078	Intermediate Similarity	NPD7390	Discontinued
0.7075	Intermediate Similarity	NPD2979	Phase 3
0.7075	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD3496	Discontinued
0.707	Intermediate Similarity	NPD4005	Discontinued
0.707	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD2935	Discontinued

Structure

NPC469610 OpenBabel07101719132D 35 37 0 0 1 0 0 0 0 0999 V2000 -1.7321 -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 9.5263 -1.5000 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 -1.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 1.7321 -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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 2.5981 0.5000 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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 8.6603 -1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 4.3301 0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 27 1 0 0 0 0 11 30 1 0 0 0 0 12 20 2 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 24 2 0 0 0 0 14 21 2 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 22 2 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 28 1 0 0 0 0 21 26 1 0 0 0 0 23 31 1 0 0 0 0 24 35 1 0 0 0 0 25 35 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 5 1 1 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46887019
ChEMBL	CHEMBL1094136
ZINC

Physicochemical Properties

Molecular Weight:	478.27
ALogP:	1.1041
MLogP:	4.21
XLogP:	7.923
# Rotatable Bonds:	19
Polar Surface Area:	79.15
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	35

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs