NPASS Natural Product

Natural Product: NPC471435

Natural Product ID:	NPC471435
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C51H84O18
Standard InCHIKey:	JVURSZYCQGOREA-HNSZYCTNSA-N
Standard InCHI:	InChI=1S/C51H84O18/c1-8-9-18-62-45-47(4)16-17-51(24-64-45)26(19-47)25-10-11-31-48(5)14-13-33(46(2,3)30(48)12-15-49(31,6)50(25,7)20-32(51)54)68-44-41(69-43-40(61)38(59)35(56)28(22-53)66-43)36(57)29(23-63-44)67-42-39(60)37(58)34(55)27(21-52)65-42/h10,26-45,52-61H,8-9,11-24H2,1-7H3/t26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,47-,48-,49+,50+,51+/m0/s1
Canonical SMILES:	CCCCO[C@@H]1OC[C@]23CC[C@@]1(C)C[C@H]2C1=CC[C@H]2[C@@]([C@@]1(C[C@H]3O)C)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
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
NPO32586	ardisia gigantifolia stapf.	Species	Primulaceae	Eukaryota				PMID[24095094]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	10550	nM	8411013
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	7340	nM	Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	100000	nM	25863432

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 NPC471435 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	171
0.1-0.2	1208
0.2-0.3	3587
0.3-0.4	8451
0.4-0.5	8487
0.5-0.6	4652
0.6-0.7	2550
0.7-0.8	1121
0.8-0.85	345
0.85-0.9	273
0.9-0.95	33
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC471434
0.9792	High Similarity	NPC76497
0.9792	High Similarity	NPC213674
0.9792	High Similarity	NPC256133
0.9792	High Similarity	NPC30289
0.9691	High Similarity	NPC123796
0.9688	High Similarity	NPC117714
0.9688	High Similarity	NPC263756
0.9592	High Similarity	NPC230948
0.9592	High Similarity	NPC148603
0.9592	High Similarity	NPC473734
0.9495	High Similarity	NPC470512
0.9495	High Similarity	NPC173859
0.9495	High Similarity	NPC138057
0.94	High Similarity	NPC281939
0.94	High Similarity	NPC78034
0.9293	High Similarity	NPC162354
0.9208	High Similarity	NPC257964
0.92	High Similarity	NPC110656
0.92	High Similarity	NPC473127
0.92	High Similarity	NPC173583
0.92	High Similarity	NPC203354
0.9118	High Similarity	NPC126147
0.9109	High Similarity	NPC269627
0.9109	High Similarity	NPC69737
0.9109	High Similarity	NPC160816
0.9109	High Similarity	NPC208477
0.9109	High Similarity	NPC194842
0.9109	High Similarity	NPC127801
0.9109	High Similarity	NPC208594
0.9109	High Similarity	NPC152584
0.91	High Similarity	NPC473124
0.91	High Similarity	NPC473123
0.902	High Similarity	NPC190395
0.902	High Similarity	NPC14946
0.902	High Similarity	NPC208650
0.902	High Similarity	NPC181467
0.902	High Similarity	NPC63368
0.901	High Similarity	NPC54521
0.901	High Similarity	NPC57065
0.901	High Similarity	NPC109792
0.9	High Similarity	NPC159036
0.9	High Similarity	NPC312553
0.9	High Similarity	NPC288694
0.8972	High Similarity	NPC185466
0.8952	High Similarity	NPC471383
0.8952	High Similarity	NPC257468
0.8952	High Similarity	NPC139044
0.8952	High Similarity	NPC469946
0.8952	High Similarity	NPC292677
0.8952	High Similarity	NPC109079
0.8952	High Similarity	NPC10320
0.8952	High Similarity	NPC475504
0.8952	High Similarity	NPC104400
0.8952	High Similarity	NPC101744
0.8952	High Similarity	NPC104071
0.8952	High Similarity	NPC102439
0.8952	High Similarity	NPC475516
0.8952	High Similarity	NPC473373
0.8952	High Similarity	NPC276093
0.8952	High Similarity	NPC324875
0.8952	High Similarity	NPC79718
0.8932	High Similarity	NPC246124
0.8932	High Similarity	NPC159005
0.8932	High Similarity	NPC6931
0.8932	High Similarity	NPC220427
0.8932	High Similarity	NPC180183
0.8922	High Similarity	NPC309448
0.8911	High Similarity	NPC286969
0.8911	High Similarity	NPC31907
0.8911	High Similarity	NPC157659
0.8911	High Similarity	NPC155010
0.8911	High Similarity	NPC473020
0.8911	High Similarity	NPC189852
0.8911	High Similarity	NPC245280
0.8911	High Similarity	NPC114874
0.8911	High Similarity	NPC16520
0.8911	High Similarity	NPC99627
0.8911	High Similarity	NPC8039
0.8911	High Similarity	NPC472252
0.8911	High Similarity	NPC211879
0.8911	High Similarity	NPC473129
0.8911	High Similarity	NPC120123
0.8911	High Similarity	NPC16573
0.8911	High Similarity	NPC131479
0.8868	High Similarity	NPC323341
0.8868	High Similarity	NPC151543
0.8868	High Similarity	NPC124296
0.8868	High Similarity	NPC251263
0.8868	High Similarity	NPC114304
0.8868	High Similarity	NPC166422
0.8868	High Similarity	NPC473826
0.8868	High Similarity	NPC114287
0.8868	High Similarity	NPC241909
0.8868	High Similarity	NPC155410
0.8868	High Similarity	NPC295823
0.8868	High Similarity	NPC73318
0.8868	High Similarity	NPC150400
0.8868	High Similarity	NPC163183
0.8868	High Similarity	NPC475287
0.8868	High Similarity	NPC473343
0.8868	High Similarity	NPC46665
0.8868	High Similarity	NPC309714
0.8868	High Similarity	NPC475467
0.8868	High Similarity	NPC96641
0.8868	High Similarity	NPC134835
0.8868	High Similarity	NPC192600
0.8868	High Similarity	NPC258885
0.8868	High Similarity	NPC219180
0.8868	High Similarity	NPC174720
0.8868	High Similarity	NPC133818
0.8866	High Similarity	NPC477927
0.8866	High Similarity	NPC72817
0.8866	High Similarity	NPC305160
0.8857	High Similarity	NPC110494
0.8857	High Similarity	NPC157474
0.8857	High Similarity	NPC164419
0.8846	High Similarity	NPC302057
0.8824	High Similarity	NPC165033
0.8824	High Similarity	NPC470885
0.8824	High Similarity	NPC187400
0.8824	High Similarity	NPC273879
0.8824	High Similarity	NPC221562
0.88	High Similarity	NPC473790
0.88	High Similarity	NPC473200
0.88	High Similarity	NPC7341
0.88	High Similarity	NPC64348
0.8785	High Similarity	NPC79643
0.8785	High Similarity	NPC227551
0.8785	High Similarity	NPC119592
0.8785	High Similarity	NPC473714
0.8785	High Similarity	NPC250247
0.8785	High Similarity	NPC164389
0.8785	High Similarity	NPC236638
0.8785	High Similarity	NPC43550
0.8785	High Similarity	NPC204414
0.8785	High Similarity	NPC65105
0.8785	High Similarity	NPC4328
0.8785	High Similarity	NPC475486
0.8785	High Similarity	NPC67857
0.8785	High Similarity	NPC476068
0.8785	High Similarity	NPC161717
0.8785	High Similarity	NPC261506
0.8785	High Similarity	NPC100639
0.8785	High Similarity	NPC60557
0.8785	High Similarity	NPC76972
0.8785	High Similarity	NPC475140
0.8785	High Similarity	NPC294453
0.8785	High Similarity	NPC298034
0.8785	High Similarity	NPC305981
0.8785	High Similarity	NPC293330
0.8785	High Similarity	NPC123199
0.8785	High Similarity	NPC71065
0.8785	High Similarity	NPC70809
0.8785	High Similarity	NPC309907
0.8785	High Similarity	NPC57484
0.8785	High Similarity	NPC471385
0.8785	High Similarity	NPC475160
0.8785	High Similarity	NPC471550
0.8785	High Similarity	NPC202828
0.8785	High Similarity	NPC224381
0.8785	High Similarity	NPC41061
0.8785	High Similarity	NPC469782
0.8785	High Similarity	NPC54636
0.8774	High Similarity	NPC139894
0.8774	High Similarity	NPC473383
0.8774	High Similarity	NPC476305
0.8762	High Similarity	NPC164194
0.8762	High Similarity	NPC59804
0.8762	High Similarity	NPC127056
0.8762	High Similarity	NPC174679
0.8762	High Similarity	NPC475296
0.8762	High Similarity	NPC270667
0.8762	High Similarity	NPC56713
0.8762	High Similarity	NPC136877
0.8762	High Similarity	NPC279554
0.8762	High Similarity	NPC29069
0.8762	High Similarity	NPC474589
0.8762	High Similarity	NPC90856
0.875	High Similarity	NPC471433
0.875	High Similarity	NPC471432
0.8738	High Similarity	NPC242748
0.8713	High Similarity	NPC88000
0.8713	High Similarity	NPC129372
0.8713	High Similarity	NPC309425
0.8713	High Similarity	NPC4831
0.8713	High Similarity	NPC472023
0.8713	High Similarity	NPC160734
0.8713	High Similarity	NPC47566
0.8704	High Similarity	NPC471384
0.8704	High Similarity	NPC26626
0.8704	High Similarity	NPC160415
0.8704	High Similarity	NPC51465
0.8704	High Similarity	NPC75287
0.8704	High Similarity	NPC305267
0.8704	High Similarity	NPC476992
0.8704	High Similarity	NPC58448
0.8704	High Similarity	NPC37134
0.8704	High Similarity	NPC161674
0.8704	High Similarity	NPC291903

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471435 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	191
0.1-0.2	1712
0.2-0.3	4143
0.3-0.4	2128
0.4-0.5	619
0.5-0.6	276
0.6-0.7	70
0.7-0.8	21
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8017	Intermediate Similarity	NPD8328	Phase 3
0.7913	Intermediate Similarity	NPD8377	Approved
0.7913	Intermediate Similarity	NPD8294	Approved
0.7845	Intermediate Similarity	NPD8296	Approved
0.7845	Intermediate Similarity	NPD8335	Approved
0.7845	Intermediate Similarity	NPD8380	Approved
0.7845	Intermediate Similarity	NPD8378	Approved
0.7845	Intermediate Similarity	NPD8379	Approved
0.7818	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7807	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7699	Intermediate Similarity	NPD8133	Approved
0.7692	Intermediate Similarity	NPD8033	Approved
0.7604	Intermediate Similarity	NPD7645	Phase 2
0.75	Intermediate Similarity	NPD8171	Discontinued
0.7477	Intermediate Similarity	NPD6412	Phase 2
0.7436	Intermediate Similarity	NPD7327	Approved
0.7436	Intermediate Similarity	NPD7328	Approved
0.7373	Intermediate Similarity	NPD7516	Approved
0.725	Intermediate Similarity	NPD7503	Approved
0.7105	Intermediate Similarity	NPD6686	Approved
0.7031	Intermediate Similarity	NPD8450	Suspended
0.7016	Intermediate Similarity	NPD7507	Approved
0.6953	Remote Similarity	NPD8449	Approved
0.6944	Remote Similarity	NPD7748	Approved
0.6909	Remote Similarity	NPD7902	Approved
0.685	Remote Similarity	NPD7319	Approved
0.6842	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7525	Registered
0.6829	Remote Similarity	NPD8515	Approved
0.6829	Remote Similarity	NPD8516	Approved
0.6829	Remote Similarity	NPD8517	Approved
0.6829	Remote Similarity	NPD8513	Phase 3
0.6772	Remote Similarity	NPD7736	Approved
0.6759	Remote Similarity	NPD7515	Phase 2
0.6735	Remote Similarity	NPD1811	Approved
0.6735	Remote Similarity	NPD1810	Approved
0.664	Remote Similarity	NPD6370	Approved
0.6636	Remote Similarity	NPD7900	Approved
0.6636	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD8293	Discontinued
0.6549	Remote Similarity	NPD7638	Approved
0.6491	Remote Similarity	NPD7639	Approved
0.6491	Remote Similarity	NPD7640	Approved
0.648	Remote Similarity	NPD6059	Approved
0.648	Remote Similarity	NPD6054	Approved
0.6457	Remote Similarity	NPD6067	Discontinued
0.6429	Remote Similarity	NPD2254	Approved
0.6429	Remote Similarity	NPD2686	Approved
0.6429	Remote Similarity	NPD2687	Approved
0.6389	Remote Similarity	NPD7524	Approved
0.6364	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD6928	Phase 2
0.6337	Remote Similarity	NPD6942	Approved
0.6337	Remote Similarity	NPD7339	Approved
0.6321	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD3669	Approved
0.6311	Remote Similarity	NPD6882	Approved
0.6311	Remote Similarity	NPD8297	Approved
0.6306	Remote Similarity	NPD8034	Phase 2
0.6306	Remote Similarity	NPD8035	Phase 2
0.6299	Remote Similarity	NPD6015	Approved
0.6299	Remote Similarity	NPD6016	Approved
0.6279	Remote Similarity	NPD7492	Approved
0.6275	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5988	Approved
0.624	Remote Similarity	NPD6009	Approved
0.6231	Remote Similarity	NPD6616	Approved
0.622	Remote Similarity	NPD6319	Approved
0.6216	Remote Similarity	NPD3168	Discontinued
0.6198	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6197	Remote Similarity	NPD7625	Phase 1
0.6183	Remote Similarity	NPD7078	Approved
0.6168	Remote Similarity	NPD6695	Phase 3
0.6129	Remote Similarity	NPD4632	Approved
0.6121	Remote Similarity	NPD4225	Approved
0.6116	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD6399	Phase 3
0.6091	Remote Similarity	NPD7750	Discontinued
0.6083	Remote Similarity	NPD6402	Approved
0.6083	Remote Similarity	NPD7128	Approved
0.6083	Remote Similarity	NPD5739	Approved
0.6083	Remote Similarity	NPD6675	Approved
0.6066	Remote Similarity	NPD6372	Approved
0.6066	Remote Similarity	NPD6373	Approved
0.6055	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD6429	Approved
0.6048	Remote Similarity	NPD6430	Approved
0.6017	Remote Similarity	NPD5344	Discontinued
0.6016	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6015	Remote Similarity	NPD6033	Approved
0.6	Remote Similarity	NPD3618	Phase 1
0.5984	Remote Similarity	NPD6881	Approved
0.5984	Remote Similarity	NPD6899	Approved
0.5984	Remote Similarity	NPD7115	Discovery
0.5984	Remote Similarity	NPD7320	Approved
0.5983	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5982	Remote Similarity	NPD5328	Approved
0.5968	Remote Similarity	NPD6650	Approved
0.5968	Remote Similarity	NPD6649	Approved
0.5968	Remote Similarity	NPD8130	Phase 1
0.5966	Remote Similarity	NPD7632	Discontinued
0.5963	Remote Similarity	NPD4786	Approved
0.5962	Remote Similarity	NPD6933	Approved
0.5946	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD6929	Approved
0.5941	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.594	Remote Similarity	NPD8074	Phase 3
0.5926	Remote Similarity	NPD3667	Approved
0.5902	Remote Similarity	NPD5701	Approved
0.5902	Remote Similarity	NPD5697	Approved
0.5897	Remote Similarity	NPD4755	Approved
0.5888	Remote Similarity	NPD6931	Approved
0.5888	Remote Similarity	NPD6930	Phase 2
0.5887	Remote Similarity	NPD7102	Approved
0.5887	Remote Similarity	NPD7290	Approved
0.5887	Remote Similarity	NPD4634	Approved
0.5887	Remote Similarity	NPD6883	Approved
0.5877	Remote Similarity	NPD6411	Approved
0.5877	Remote Similarity	NPD6079	Approved
0.5865	Remote Similarity	NPD8264	Approved
0.5842	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.584	Remote Similarity	NPD6847	Approved
0.584	Remote Similarity	NPD6617	Approved
0.584	Remote Similarity	NPD6869	Approved
0.5833	Remote Similarity	NPD7604	Phase 2
0.5826	Remote Similarity	NPD4202	Approved
0.582	Remote Similarity	NPD5357	Phase 1
0.5806	Remote Similarity	NPD6014	Approved
0.5806	Remote Similarity	NPD6012	Approved
0.5806	Remote Similarity	NPD6013	Approved
0.5802	Remote Similarity	NPD5983	Phase 2
0.5798	Remote Similarity	NPD4700	Approved
0.5798	Remote Similarity	NPD5286	Approved
0.5798	Remote Similarity	NPD4696	Approved
0.5798	Remote Similarity	NPD5285	Approved
0.5789	Remote Similarity	NPD6698	Approved
0.5789	Remote Similarity	NPD46	Approved
0.5789	Remote Similarity	NPD7838	Discovery
0.5772	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD6926	Approved
0.5769	Remote Similarity	NPD6924	Approved
0.5763	Remote Similarity	NPD6083	Phase 2
0.5763	Remote Similarity	NPD6084	Phase 2
0.5755	Remote Similarity	NPD6925	Approved
0.5755	Remote Similarity	NPD5776	Phase 2
0.5755	Remote Similarity	NPD6932	Approved
0.5752	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.575	Remote Similarity	NPD4159	Approved
0.5746	Remote Similarity	NPD6336	Discontinued
0.5741	Remote Similarity	NPD7509	Discontinued
0.5739	Remote Similarity	NPD7087	Discontinued
0.5728	Remote Similarity	NPD4243	Approved
0.5726	Remote Similarity	NPD6011	Approved
0.5726	Remote Similarity	NPD7991	Discontinued
0.5714	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5702	Remote Similarity	NPD4633	Approved
0.5702	Remote Similarity	NPD5224	Approved
0.5702	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5702	Remote Similarity	NPD5225	Approved
0.5702	Remote Similarity	NPD5211	Phase 2
0.5702	Remote Similarity	NPD5226	Approved
0.5702	Remote Similarity	NPD6101	Approved
0.5701	Remote Similarity	NPD7145	Approved
0.5691	Remote Similarity	NPD4768	Approved
0.5691	Remote Similarity	NPD6008	Approved
0.5691	Remote Similarity	NPD4767	Approved
0.5688	Remote Similarity	NPD1780	Approved
0.5688	Remote Similarity	NPD1779	Approved
0.5685	Remote Similarity	NPD6674	Discontinued
0.5682	Remote Similarity	NPD6921	Approved
0.5678	Remote Similarity	NPD4697	Phase 3
0.5678	Remote Similarity	NPD5221	Approved
0.5678	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5678	Remote Similarity	NPD5222	Approved
0.5676	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD3666	Approved
0.5676	Remote Similarity	NPD3133	Approved
0.5676	Remote Similarity	NPD3665	Phase 1
0.567	Remote Similarity	NPD6123	Approved
0.5667	Remote Similarity	NPD6648	Approved
0.5664	Remote Similarity	NPD3573	Approved
0.5659	Remote Similarity	NPD6940	Discontinued
0.5657	Remote Similarity	NPD371	Approved
0.5656	Remote Similarity	NPD5175	Approved
0.5656	Remote Similarity	NPD5174	Approved
0.5652	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.5648	Remote Similarity	NPD6683	Phase 2
0.5639	Remote Similarity	NPD5126	Approved
0.5639	Remote Similarity	NPD5125	Phase 3
0.563	Remote Similarity	NPD5173	Approved
0.5625	Remote Similarity	NPD6893	Approved
0.562	Remote Similarity	NPD5223	Approved
0.5619	Remote Similarity	NPD4785	Approved
0.5619	Remote Similarity	NPD4784	Approved
0.561	Remote Similarity	NPD5141	Approved
0.5603	Remote Similarity	NPD7637	Suspended
0.5603	Remote Similarity	NPD7983	Approved
0.56	Remote Similarity	NPD4729	Approved
0.56	Remote Similarity	NPD4730	Approved

Structure

NPC471435 OpenBabel07101719162D 69 77 0 0 1 0 0 0 0 0999 V2000 -1.3765 6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 4.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 5.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 2.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 2.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2591 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6943 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 1.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2591 -1.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9845 2.4679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6943 -0.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5648 -1.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7098 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7098 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2746 -1.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1140 -1.4808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1295 2.9615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8394 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1140 -0.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2746 2.4679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2591 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2746 1.4808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9845 -0.4936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4041 -0.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1295 0.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9845 -1.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3637 3.1068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4197 -1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 3.1806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5648 -0.4936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8549 -0.4936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7098 0.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1140 -3.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6943 2.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9689 -1.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9689 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 2.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2591 0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 3.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 -1.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 2.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 -1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5492 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -1.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 46 1 0 0 0 0 3 46 1 0 0 0 0 6 49 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 25 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 18 62 1 0 0 0 0 19 26 1 0 0 0 0 19 47 1 0 0 0 0 20 32 1 0 0 0 0 20 50 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 29 1 0 0 0 0 23 63 1 0 0 0 0 24 51 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 1 0 0 0 27 21 1 1 0 0 0 27 34 1 0 0 0 0 27 65 1 0 0 0 0 28 22 1 1 0 0 0 28 35 1 0 0 0 0 28 66 1 0 0 0 0 29 36 1 0 0 0 0 29 67 1 1 0 0 0 30 46 1 0 0 0 0 30 48 1 6 0 0 0 31 48 1 6 0 0 0 31 49 1 0 0 0 0 32 51 1 1 0 0 0 32 54 1 0 0 0 0 33 46 1 0 0 0 0 33 68 1 6 0 0 0 34 37 1 0 0 0 0 34 55 1 6 0 0 0 35 38 1 0 0 0 0 35 56 1 6 0 0 0 36 41 1 0 0 0 0 36 57 1 1 0 0 0 37 39 1 0 0 0 0 37 58 1 1 0 0 0 38 40 1 0 0 0 0 38 59 1 1 0 0 0 39 42 1 0 0 0 0 39 60 1 6 0 0 0 40 43 1 0 0 0 0 40 61 1 6 0 0 0 41 44 1 0 0 0 0 41 69 1 6 0 0 0 42 65 1 0 0 0 0 42 67 1 1 0 0 0 43 66 1 0 0 0 0 43 69 1 1 0 0 0 44 63 1 0 0 0 0 44 68 1 1 0 0 0 45 47 1 1 0 0 0 45 62 1 0 0 0 0 45 64 1 0 0 0 0 47 4 1 1 0 0 0 48 5 1 6 0 0 0 49 50 1 1 0 0 0 50 7 1 1 0 0 0 51 17 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	72544564
ChEMBL	CHEMBL2442992
ZINC

Physicochemical Properties

Molecular Weight:	984.57
ALogP:	-4.253
MLogP:	5.09
XLogP:	4.133
# Rotatable Bonds:	29
Polar Surface Area:	276.14
# H-Bond Aceptor:	18
# H-Bond Donor:	10
# Rings:	8
# Heavy Atoms:	69

Download Data

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