NPASS Natural Product

Natural Product: NPC474119

Natural Product ID:	NPC474119
Common Name:	Rhaphidecursinol A
IUPAC Name:	2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol
Synonyms:
Molecular Formula:	C23H30O7
Standard InCHIKey:	DUJNSKUXRWKFJS-BQYQJAHWSA-N
Standard InCHI:	InChI=1S/C23H30O7/c1-7-8-15-10-20(27-4)23(21(11-15)28-5)30-17(14-24)9-16-12-18(25-2)22(29-6)19(13-16)26-3/h7-8,10-13,17,24H,9,14H2,1-6H3/b8-7+
Canonical SMILES:	C/C=C/c1cc(OC)c(c(c1)OC)OC(Cc1cc(OC)c(c(c1)OC)OC)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
NPO863	Rhaphidophora decursiva	Species	Araceae	Eukaryota				PMID[11421741]

Biological Activity

Activity Type	# Activity
ED50	1
IC50	2

Activity Type	# Activity
Cell Line	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1.736	ug/ml	9358645
NPT91	Cell Line	KB	Homo sapiens	ED50	=	12	ug/ml	11929285
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	3.007	ug/ml	20361780

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 NPC474119 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	251
0.1-0.2	1074
0.2-0.3	2546
0.3-0.4	7337
0.4-0.5	6132
0.5-0.6	2570
0.6-0.7	4685
0.7-0.8	4732
0.8-0.85	915
0.85-0.9	451
0.9-0.95	169
0.95-1	27

Similarity Score	Similarity Level	Natural Product ID
0.9836	High Similarity	NPC470258
0.9836	High Similarity	NPC202582
0.9836	High Similarity	NPC210623
0.9836	High Similarity	NPC222004
0.9836	High Similarity	NPC226788
0.9836	High Similarity	NPC273295
0.9836	High Similarity	NPC3439
0.9836	High Similarity	NPC218856
0.9836	High Similarity	NPC285339
0.9836	High Similarity	NPC190629
0.9756	High Similarity	NPC472338
0.9677	High Similarity	NPC30043
0.9677	High Similarity	NPC469625
0.9677	High Similarity	NPC469613
0.9677	High Similarity	NPC472597
0.96	High Similarity	NPC35932
0.96	High Similarity	NPC184447
0.96	High Similarity	NPC7903
0.96	High Similarity	NPC16208
0.96	High Similarity	NPC160991
0.9597	High Similarity	NPC469614
0.9597	High Similarity	NPC469612
0.9583	High Similarity	NPC71090
0.9583	High Similarity	NPC261661
0.9524	High Similarity	NPC263064
0.9524	High Similarity	NPC475840
0.9512	High Similarity	NPC210355
0.9449	High Similarity	NPC310854
0.9449	High Similarity	NPC170694
0.9444	High Similarity	NPC470752
0.9435	High Similarity	NPC98631
0.9435	High Similarity	NPC206615
0.9435	High Similarity	NPC186843
0.9435	High Similarity	NPC470213
0.9426	High Similarity	NPC94276
0.9426	High Similarity	NPC109822
0.9426	High Similarity	NPC293701
0.9426	High Similarity	NPC48990
0.9426	High Similarity	NPC114901
0.9417	High Similarity	NPC472596
0.9375	High Similarity	NPC472337
0.9375	High Similarity	NPC61946
0.9365	High Similarity	NPC309787
0.9365	High Similarity	NPC470095
0.9365	High Similarity	NPC470096
0.936	High Similarity	NPC476968
0.936	High Similarity	NPC170844
0.9355	High Similarity	NPC111247
0.9355	High Similarity	NPC163332
0.9355	High Similarity	NPC319625
0.9355	High Similarity	NPC41706
0.9355	High Similarity	NPC242032
0.9355	High Similarity	NPC292056
0.9355	High Similarity	NPC118787
0.9355	High Similarity	NPC147821
0.9355	High Similarity	NPC183181
0.935	High Similarity	NPC194519
0.9302	High Similarity	NPC472334
0.9302	High Similarity	NPC472336
0.9302	High Similarity	NPC172818
0.9302	High Similarity	NPC306441
0.9302	High Similarity	NPC471719
0.9302	High Similarity	NPC16435
0.9302	High Similarity	NPC25695
0.9291	High Similarity	NPC201587
0.9291	High Similarity	NPC253105
0.9274	High Similarity	NPC58607
0.9274	High Similarity	NPC178284
0.9274	High Similarity	NPC191037
0.9268	High Similarity	NPC228972
0.9268	High Similarity	NPC122792
0.9256	High Similarity	NPC199023
0.9225	High Similarity	NPC112246
0.9225	High Similarity	NPC112939
0.9225	High Similarity	NPC470356
0.9225	High Similarity	NPC234333
0.9225	High Similarity	NPC94750
0.9225	High Similarity	NPC260898
0.9225	High Similarity	NPC474206
0.9225	High Similarity	NPC47398
0.9225	High Similarity	NPC121812
0.9219	High Similarity	NPC229442
0.9219	High Similarity	NPC168059
0.9213	High Similarity	NPC474017
0.9206	High Similarity	NPC212015
0.9206	High Similarity	NPC469963
0.9206	High Similarity	NPC469951
0.9206	High Similarity	NPC5851
0.9206	High Similarity	NPC86030
0.92	High Similarity	NPC470699
0.9194	High Similarity	NPC203133
0.9194	High Similarity	NPC472093
0.9194	High Similarity	NPC233410
0.9194	High Similarity	NPC251855
0.9194	High Similarity	NPC57490
0.9194	High Similarity	NPC298757
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
0.9187	High Similarity	NPC282496
0.9187	High Similarity	NPC233526
0.9167	High Similarity	NPC63083
0.916	High Similarity	NPC22517
0.9154	High Similarity	NPC227503
0.9154	High Similarity	NPC230734
0.9154	High Similarity	NPC474639
0.9154	High Similarity	NPC302701
0.9154	High Similarity	NPC269091
0.9147	High Similarity	NPC287745
0.9147	High Similarity	NPC317380
0.9147	High Similarity	NPC309744
0.9134	High Similarity	NPC91291
0.9127	High Similarity	NPC31707
0.9127	High Similarity	NPC210674
0.9127	High Similarity	NPC72529
0.912	High Similarity	NPC18924
0.912	High Similarity	NPC78974
0.912	High Similarity	NPC28730
0.912	High Similarity	NPC214406
0.912	High Similarity	NPC44748
0.912	High Similarity	NPC223136
0.912	High Similarity	NPC181361
0.912	High Similarity	NPC103823
0.9106	High Similarity	NPC71579
0.9106	High Similarity	NPC473411
0.9106	High Similarity	NPC262253
0.9098	High Similarity	NPC166759
0.9091	High Similarity	NPC475961
0.9091	High Similarity	NPC267291
0.9091	High Similarity	NPC254625
0.9091	High Similarity	NPC266197
0.9091	High Similarity	NPC291101
0.9084	High Similarity	NPC211549
0.9084	High Similarity	NPC102904
0.9084	High Similarity	NPC176051
0.9084	High Similarity	NPC474390
0.9084	High Similarity	NPC107551
0.9084	High Similarity	NPC326797
0.9084	High Similarity	NPC477938
0.9084	High Similarity	NPC103976
0.9084	High Similarity	NPC474282
0.9077	High Similarity	NPC164787
0.9077	High Similarity	NPC151224
0.907	High Similarity	NPC11060
0.907	High Similarity	NPC69513
0.907	High Similarity	NPC215833
0.907	High Similarity	NPC158331
0.9048	High Similarity	NPC169474
0.9048	High Similarity	NPC293054
0.9048	High Similarity	NPC246620
0.9048	High Similarity	NPC282000
0.9048	High Similarity	NPC159968
0.9048	High Similarity	NPC124452
0.9048	High Similarity	NPC324112
0.9048	High Similarity	NPC236791
0.9048	High Similarity	NPC82679
0.9048	High Similarity	NPC74817
0.9048	High Similarity	NPC127587
0.904	High Similarity	NPC234400
0.904	High Similarity	NPC60885
0.904	High Similarity	NPC299584
0.904	High Similarity	NPC265483
0.904	High Similarity	NPC105925
0.904	High Similarity	NPC82483
0.9032	High Similarity	NPC471693
0.9032	High Similarity	NPC136319
0.9032	High Similarity	NPC220598
0.9032	High Similarity	NPC228922
0.9032	High Similarity	NPC165375
0.9032	High Similarity	NPC197757
0.9024	High Similarity	NPC145780
0.9024	High Similarity	NPC49341
0.9023	High Similarity	NPC263261
0.9023	High Similarity	NPC83375
0.9023	High Similarity	NPC471389
0.9023	High Similarity	NPC87725
0.9023	High Similarity	NPC224876
0.9016	High Similarity	NPC474565
0.9015	High Similarity	NPC471388
0.9008	High Similarity	NPC265433
0.9008	High Similarity	NPC248727
0.9008	High Similarity	NPC162659
0.9008	High Similarity	NPC270456
0.9008	High Similarity	NPC470802
0.9008	High Similarity	NPC474214
0.9	High Similarity	NPC48863
0.9	High Similarity	NPC13745
0.9	High Similarity	NPC244983
0.9	High Similarity	NPC478085
0.9	High Similarity	NPC326095
0.9	High Similarity	NPC123948
0.9	High Similarity	NPC251981
0.8992	High Similarity	NPC162093
0.8992	High Similarity	NPC61477
0.8992	High Similarity	NPC175067
0.8992	High Similarity	NPC126029

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474119 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	858
0.2-0.3	1610
0.3-0.4	2644
0.4-0.5	1786
0.5-0.6	1034
0.6-0.7	705
0.7-0.8	254
0.8-0.85	12
0.85-0.9	7
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.936	High Similarity	NPD3027	Phase 3
0.8992	High Similarity	NPD1612	Clinical (unspecified phase)
0.8992	High Similarity	NPD1613	Approved
0.8682	High Similarity	NPD1529	Clinical (unspecified phase)
0.8605	High Similarity	NPD1530	Clinical (unspecified phase)
0.8583	High Similarity	NPD2982	Phase 2
0.8583	High Similarity	NPD2983	Phase 2
0.8504	High Similarity	NPD2981	Phase 2
0.8462	Intermediate Similarity	NPD3018	Phase 2
0.8293	Intermediate Similarity	NPD5283	Phase 1
0.8258	Intermediate Similarity	NPD4908	Phase 1
0.8254	Intermediate Similarity	NPD1548	Phase 1
0.8182	Intermediate Similarity	NPD2684	Approved
0.814	Intermediate Similarity	NPD1610	Phase 2
0.8134	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.813	Intermediate Similarity	NPD228	Approved
0.8065	Intermediate Similarity	NPD7843	Approved
0.8027	Intermediate Similarity	NPD1934	Approved
0.8016	Intermediate Similarity	NPD7157	Approved
0.8	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7951	Intermediate Similarity	NPD290	Approved
0.7891	Intermediate Similarity	NPD4675	Approved
0.7891	Intermediate Similarity	NPD4678	Approved
0.7883	Intermediate Similarity	NPD1558	Phase 1
0.7879	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD1653	Approved
0.7867	Intermediate Similarity	NPD3882	Suspended
0.7863	Intermediate Similarity	NPD3705	Approved
0.7863	Intermediate Similarity	NPD1091	Approved
0.7852	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD2801	Approved
0.7842	Intermediate Similarity	NPD4538	Approved
0.7842	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD4536	Approved
0.7833	Intermediate Similarity	NPD291	Approved
0.7832	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD4236	Phase 3
0.7817	Intermediate Similarity	NPD4162	Approved
0.7817	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD4237	Approved
0.7801	Intermediate Similarity	NPD3540	Phase 1
0.78	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD3817	Phase 2
0.7794	Intermediate Similarity	NPD4625	Phase 3
0.7778	Intermediate Similarity	NPD7199	Phase 2
0.7778	Intermediate Similarity	NPD2861	Phase 2
0.7769	Intermediate Similarity	NPD1357	Approved
0.7752	Intermediate Similarity	NPD5536	Phase 2
0.7744	Intermediate Similarity	NPD4749	Approved
0.7742	Intermediate Similarity	NPD6166	Phase 2
0.7742	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7737	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD3539	Phase 1
0.7721	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.771	Intermediate Similarity	NPD6516	Phase 2
0.771	Intermediate Similarity	NPD5846	Approved
0.7703	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD4005	Discontinued
0.7692	Intermediate Similarity	NPD1652	Phase 2
0.7692	Intermediate Similarity	NPD6674	Discontinued
0.7692	Intermediate Similarity	NPD3060	Approved
0.7687	Intermediate Similarity	NPD8651	Approved
0.7667	Intermediate Similarity	NPD37	Approved
0.766	Intermediate Similarity	NPD5588	Approved
0.766	Intermediate Similarity	NPD5960	Phase 3
0.7632	Intermediate Similarity	NPD4966	Approved
0.7632	Intermediate Similarity	NPD4965	Approved
0.7632	Intermediate Similarity	NPD4967	Phase 2
0.7632	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD3620	Phase 2
0.7626	Intermediate Similarity	NPD4060	Phase 1
0.7626	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD1511	Approved
0.7603	Intermediate Similarity	NPD4357	Discontinued
0.7595	Intermediate Similarity	NPD7054	Approved
0.7594	Intermediate Similarity	NPD422	Phase 1
0.7586	Intermediate Similarity	NPD2677	Approved
0.7582	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD5735	Approved
0.7564	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD6233	Phase 2
0.7554	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD7266	Discontinued
0.7551	Intermediate Similarity	NPD4123	Phase 3
0.7547	Intermediate Similarity	NPD7074	Phase 3
0.7547	Intermediate Similarity	NPD7472	Approved
0.754	Intermediate Similarity	NPD3022	Approved
0.754	Intermediate Similarity	NPD3021	Approved
0.7536	Intermediate Similarity	NPD7095	Approved
0.7534	Intermediate Similarity	NPD5058	Phase 3
0.7534	Intermediate Similarity	NPD7124	Phase 2
0.7532	Intermediate Similarity	NPD3818	Discontinued
0.7532	Intermediate Similarity	NPD6234	Discontinued
0.7517	Intermediate Similarity	NPD4628	Phase 3
0.7517	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD4110	Phase 3
0.7517	Intermediate Similarity	NPD6331	Phase 2
0.7517	Intermediate Similarity	NPD3892	Phase 2
0.75	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1512	Approved
0.75	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5844	Phase 1
0.7483	Intermediate Similarity	NPD6799	Approved
0.7482	Intermediate Similarity	NPD6798	Discontinued
0.7459	Intermediate Similarity	NPD1242	Phase 1
0.7447	Intermediate Similarity	NPD5124	Phase 1
0.7447	Intermediate Similarity	NPD6355	Discontinued
0.7447	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7445	Intermediate Similarity	NPD6584	Phase 3
0.744	Intermediate Similarity	NPD968	Approved
0.7431	Intermediate Similarity	NPD5763	Approved
0.7431	Intermediate Similarity	NPD5762	Approved
0.7431	Intermediate Similarity	NPD1375	Discontinued
0.7429	Intermediate Similarity	NPD4062	Phase 3
0.741	Intermediate Similarity	NPD3179	Approved
0.741	Intermediate Similarity	NPD3180	Approved
0.7407	Intermediate Similarity	NPD2231	Phase 2
0.7407	Intermediate Similarity	NPD7808	Phase 3
0.7407	Intermediate Similarity	NPD2235	Phase 2
0.74	Intermediate Similarity	NPD3687	Approved
0.74	Intermediate Similarity	NPD3686	Approved
0.7391	Intermediate Similarity	NPD6797	Phase 2
0.7386	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD5494	Approved
0.7365	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1774	Approved
0.7365	Intermediate Similarity	NPD7212	Phase 2
0.7365	Intermediate Similarity	NPD7213	Phase 3
0.7364	Intermediate Similarity	NPD821	Approved
0.7364	Intermediate Similarity	NPD5535	Approved
0.7361	Intermediate Similarity	NPD2161	Phase 2
0.7361	Intermediate Similarity	NPD2796	Approved
0.7347	Intermediate Similarity	NPD2219	Phase 1
0.7346	Intermediate Similarity	NPD7251	Discontinued
0.7343	Intermediate Similarity	NPD6111	Discontinued
0.7333	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD5177	Phase 3
0.7328	Intermediate Similarity	NPD6671	Approved
0.7324	Intermediate Similarity	NPD4340	Discontinued
0.7315	Intermediate Similarity	NPD7447	Phase 1
0.7312	Intermediate Similarity	NPD7228	Approved
0.731	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD4380	Phase 2
0.7301	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD4535	Phase 3
0.7279	Intermediate Similarity	NPD1608	Approved
0.7279	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5773	Approved
0.7273	Intermediate Similarity	NPD6653	Approved
0.7273	Intermediate Similarity	NPD5772	Approved
0.7267	Intermediate Similarity	NPD7526	Approved
0.7267	Intermediate Similarity	NPD52	Approved
0.7267	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD556	Approved
0.726	Intermediate Similarity	NPD2424	Discontinued
0.726	Intermediate Similarity	NPD1549	Phase 2
0.7254	Intermediate Similarity	NPD2238	Phase 2
0.7254	Intermediate Similarity	NPD4140	Approved
0.7244	Intermediate Similarity	NPD7075	Discontinued
0.7244	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD5111	Phase 2
0.7234	Intermediate Similarity	NPD5109	Approved
0.7234	Intermediate Similarity	NPD5110	Phase 2
0.723	Intermediate Similarity	NPD5241	Discontinued
0.723	Intermediate Similarity	NPD6190	Approved
0.7226	Intermediate Similarity	NPD6583	Phase 3
0.7226	Intermediate Similarity	NPD2560	Approved
0.7226	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD5402	Approved
0.7226	Intermediate Similarity	NPD6582	Phase 2
0.7226	Intermediate Similarity	NPD3685	Discontinued
0.7226	Intermediate Similarity	NPD2563	Approved
0.7226	Intermediate Similarity	NPD5327	Phase 3
0.7219	Intermediate Similarity	NPD5403	Approved
0.7218	Intermediate Similarity	NPD1408	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD3537	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD6801	Discontinued
0.7203	Intermediate Similarity	NPD230	Phase 1
0.72	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD5401	Approved
0.719	Intermediate Similarity	NPD6599	Discontinued
0.7185	Intermediate Similarity	NPD1778	Approved
0.7183	Intermediate Similarity	NPD2674	Phase 3
0.7178	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD2922	Phase 1
0.7172	Intermediate Similarity	NPD2156	Approved
0.7172	Intermediate Similarity	NPD2154	Approved
0.7172	Intermediate Similarity	NPD2155	Approved
0.7172	Intermediate Similarity	NPD7033	Discontinued
0.717	Intermediate Similarity	NPD3787	Discontinued
0.7164	Intermediate Similarity	NPD7534	Approved
0.7164	Intermediate Similarity	NPD1894	Discontinued
0.7164	Intermediate Similarity	NPD1182	Approved
0.7164	Intermediate Similarity	NPD7533	Approved

Structure

NPC474119 OpenBabel07101718202D 30 31 0 0 1 0 0 0 0 0999 V2000 4.3301 -1.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -6.0622 -2.5000 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 2.5981 -1.5000 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 -0.0000 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 -3.4641 -1.0000 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 1.7321 -1.0000 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 -1.7321 -0.0000 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 -4.3301 -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 0.8660 0.5000 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 -0.0000 -0.0000 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 -3.4641 -4.0000 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 -0.8660 -1.5000 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 -5.1962 -3.0000 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 1 7 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559996
ChEMBL	CHEMBL462320
ZINC

Physicochemical Properties

Molecular Weight:	418.20
ALogP:	0.0575
MLogP:	3.22
XLogP:	3.509
# Rotatable Bonds:	18
Polar Surface Area:	75.61
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	30

Download Data

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