NPASS Natural Product

Natural Product: NPC30289

Natural Product ID:	NPC30289
Common Name:	Nephelioside Vi
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	Nephelioside VI
Molecular Formula:	C47H78O16
Standard InCHIKey:	DCXLHBGAGGUFMT-IVMZQGOASA-N
Standard InCHI:	InChI=1S/C47H78O16/c1-42(2)15-16-44(5)23(17-42)22-9-10-28-45(6)13-12-30(43(3,4)27(45)11-14-46(28,7)47(22,8)18-29(44)51)61-41-38(63-40-36(57)34(55)32(53)25(19-48)59-40)37(33(54)26(20-49)60-41)62-39-35(56)31(52)24(50)21-58-39/h9,23-41,48-57H,10-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,44-,45-,46+,47+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)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
NPO19602	Nephelium maingayi	Species	Sapindaceae	Eukaryota	bark			PMID[14987059]

Biological Activity

Activity Type	# Activity
ED50	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT737	Cell Line	HUVEC	Homo sapiens	ED50	>	20	ug/ml	PubChem BioAssay data set
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	20	ug/ml	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	20	ug/ml	PubChem BioAssay data set
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	20	ug/ml	PubChem BioAssay data set

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 NPC30289 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	168
0.1-0.2	1169
0.2-0.3	3487
0.3-0.4	8112
0.4-0.5	8629
0.5-0.6	4605
0.6-0.7	2725
0.7-0.8	1237
0.8-0.85	310
0.85-0.9	325
0.9-0.95	106
0.95-1	16

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC76497
1.0	High Similarity	NPC213674
1.0	High Similarity	NPC256133
0.9895	High Similarity	NPC123796
0.9894	High Similarity	NPC117714
0.9894	High Similarity	NPC263756
0.9792	High Similarity	NPC230948
0.9792	High Similarity	NPC471434
0.9792	High Similarity	NPC473734
0.9792	High Similarity	NPC148603
0.9792	High Similarity	NPC471435
0.9691	High Similarity	NPC173859
0.9691	High Similarity	NPC138057
0.9691	High Similarity	NPC470512
0.9592	High Similarity	NPC78034
0.9592	High Similarity	NPC281939
0.9485	High Similarity	NPC162354
0.9394	High Similarity	NPC257964
0.9388	High Similarity	NPC110656
0.9388	High Similarity	NPC203354
0.9388	High Similarity	NPC473127
0.9388	High Similarity	NPC173583
0.93	High Similarity	NPC126147
0.9293	High Similarity	NPC160816
0.9293	High Similarity	NPC269627
0.9293	High Similarity	NPC208594
0.9293	High Similarity	NPC69737
0.9293	High Similarity	NPC208477
0.9293	High Similarity	NPC194842
0.9293	High Similarity	NPC127801
0.9293	High Similarity	NPC152584
0.9286	High Similarity	NPC473123
0.9286	High Similarity	NPC473124
0.92	High Similarity	NPC190395
0.92	High Similarity	NPC14946
0.92	High Similarity	NPC208650
0.92	High Similarity	NPC63368
0.92	High Similarity	NPC181467
0.9192	High Similarity	NPC109792
0.9192	High Similarity	NPC57065
0.9192	High Similarity	NPC54521
0.9184	High Similarity	NPC312553
0.9184	High Similarity	NPC159036
0.9184	High Similarity	NPC288694
0.9126	High Similarity	NPC475516
0.9126	High Similarity	NPC471383
0.9126	High Similarity	NPC292677
0.9126	High Similarity	NPC79718
0.9126	High Similarity	NPC469946
0.9126	High Similarity	NPC101744
0.9126	High Similarity	NPC475504
0.9126	High Similarity	NPC473373
0.9126	High Similarity	NPC104400
0.9126	High Similarity	NPC324875
0.9126	High Similarity	NPC276093
0.9126	High Similarity	NPC10320
0.9126	High Similarity	NPC257468
0.9126	High Similarity	NPC104071
0.9126	High Similarity	NPC102439
0.9126	High Similarity	NPC139044
0.9126	High Similarity	NPC109079
0.9109	High Similarity	NPC159005
0.9109	High Similarity	NPC246124
0.9109	High Similarity	NPC180183
0.9109	High Similarity	NPC6931
0.9109	High Similarity	NPC220427
0.91	High Similarity	NPC309448
0.9091	High Similarity	NPC16573
0.9091	High Similarity	NPC473129
0.9091	High Similarity	NPC31907
0.9091	High Similarity	NPC472252
0.9091	High Similarity	NPC16520
0.9091	High Similarity	NPC286969
0.9091	High Similarity	NPC8039
0.9091	High Similarity	NPC211879
0.9091	High Similarity	NPC120123
0.9091	High Similarity	NPC131479
0.9091	High Similarity	NPC245280
0.9091	High Similarity	NPC155010
0.9091	High Similarity	NPC99627
0.9091	High Similarity	NPC157659
0.9091	High Similarity	NPC189852
0.9091	High Similarity	NPC473020
0.9091	High Similarity	NPC114874
0.9053	High Similarity	NPC72817
0.9053	High Similarity	NPC477927
0.9053	High Similarity	NPC305160
0.9038	High Similarity	NPC163183
0.9038	High Similarity	NPC151543
0.9038	High Similarity	NPC473343
0.9038	High Similarity	NPC475287
0.9038	High Similarity	NPC155410
0.9038	High Similarity	NPC219180
0.9038	High Similarity	NPC114304
0.9038	High Similarity	NPC166422
0.9038	High Similarity	NPC258885
0.9038	High Similarity	NPC133818
0.9038	High Similarity	NPC309714
0.9038	High Similarity	NPC241909
0.9038	High Similarity	NPC295823
0.9038	High Similarity	NPC475467
0.9038	High Similarity	NPC251263
0.9038	High Similarity	NPC192600
0.9038	High Similarity	NPC114287
0.9038	High Similarity	NPC134835
0.9038	High Similarity	NPC96641
0.9038	High Similarity	NPC46665
0.9038	High Similarity	NPC150400
0.9038	High Similarity	NPC473826
0.9038	High Similarity	NPC124296
0.9038	High Similarity	NPC174720
0.9038	High Similarity	NPC323341
0.9038	High Similarity	NPC73318
0.9029	High Similarity	NPC164419
0.9029	High Similarity	NPC157474
0.9029	High Similarity	NPC110494
0.902	High Similarity	NPC302057
0.9	High Similarity	NPC273879
0.9	High Similarity	NPC187400
0.9	High Similarity	NPC165033
0.9	High Similarity	NPC221562
0.9	High Similarity	NPC470885
0.898	High Similarity	NPC64348
0.898	High Similarity	NPC473200
0.898	High Similarity	NPC7341
0.898	High Similarity	NPC473790
0.8952	High Similarity	NPC298034
0.8952	High Similarity	NPC4328
0.8952	High Similarity	NPC236638
0.8952	High Similarity	NPC309907
0.8952	High Similarity	NPC43550
0.8952	High Similarity	NPC161717
0.8952	High Similarity	NPC164389
0.8952	High Similarity	NPC294453
0.8952	High Similarity	NPC475486
0.8952	High Similarity	NPC70809
0.8952	High Similarity	NPC476068
0.8952	High Similarity	NPC65105
0.8952	High Similarity	NPC473714
0.8952	High Similarity	NPC79643
0.8952	High Similarity	NPC204414
0.8952	High Similarity	NPC224381
0.8952	High Similarity	NPC67857
0.8952	High Similarity	NPC475140
0.8952	High Similarity	NPC227551
0.8952	High Similarity	NPC471550
0.8952	High Similarity	NPC76972
0.8952	High Similarity	NPC123199
0.8952	High Similarity	NPC293330
0.8952	High Similarity	NPC71065
0.8952	High Similarity	NPC119592
0.8952	High Similarity	NPC57484
0.8952	High Similarity	NPC471385
0.8952	High Similarity	NPC60557
0.8952	High Similarity	NPC54636
0.8952	High Similarity	NPC250247
0.8952	High Similarity	NPC305981
0.8952	High Similarity	NPC475160
0.8952	High Similarity	NPC202828
0.8952	High Similarity	NPC41061
0.8952	High Similarity	NPC469782
0.8952	High Similarity	NPC261506
0.8952	High Similarity	NPC100639
0.8942	High Similarity	NPC476305
0.8942	High Similarity	NPC473383
0.8942	High Similarity	NPC139894
0.8932	High Similarity	NPC136877
0.8932	High Similarity	NPC127056
0.8932	High Similarity	NPC475296
0.8932	High Similarity	NPC29069
0.8932	High Similarity	NPC56713
0.8932	High Similarity	NPC279554
0.8932	High Similarity	NPC164194
0.8932	High Similarity	NPC174679
0.8932	High Similarity	NPC90856
0.8932	High Similarity	NPC59804
0.8932	High Similarity	NPC270667
0.8932	High Similarity	NPC474589
0.8911	High Similarity	NPC242748
0.8889	High Similarity	NPC4831
0.8889	High Similarity	NPC309425
0.8889	High Similarity	NPC160734
0.8889	High Similarity	NPC472023
0.8889	High Similarity	NPC88000
0.8889	High Similarity	NPC129372
0.8889	High Similarity	NPC47566
0.8878	High Similarity	NPC234287
0.8878	High Similarity	NPC280825
0.8868	High Similarity	NPC37134
0.8868	High Similarity	NPC291903
0.8868	High Similarity	NPC161674
0.8868	High Similarity	NPC288205
0.8868	High Similarity	NPC26626
0.8868	High Similarity	NPC476992
0.8868	High Similarity	NPC471384
0.8868	High Similarity	NPC75287
0.8868	High Similarity	NPC160415
0.8868	High Similarity	NPC51465
0.8868	High Similarity	NPC305267
0.8868	High Similarity	NPC58448

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC30289 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1677
0.2-0.3	4091
0.3-0.4	2188
0.4-0.5	632
0.5-0.6	285
0.6-0.7	89
0.7-0.8	22
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8158	Intermediate Similarity	NPD8328	Phase 3
0.8053	Intermediate Similarity	NPD8294	Approved
0.8053	Intermediate Similarity	NPD8377	Approved
0.7982	Intermediate Similarity	NPD8335	Approved
0.7982	Intermediate Similarity	NPD8378	Approved
0.7982	Intermediate Similarity	NPD8380	Approved
0.7982	Intermediate Similarity	NPD8379	Approved
0.7982	Intermediate Similarity	NPD8296	Approved
0.7963	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7946	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7838	Intermediate Similarity	NPD8133	Approved
0.7826	Intermediate Similarity	NPD8033	Approved
0.7766	Intermediate Similarity	NPD7645	Phase 2
0.7647	Intermediate Similarity	NPD8171	Discontinued
0.7615	Intermediate Similarity	NPD6412	Phase 2
0.7565	Intermediate Similarity	NPD7327	Approved
0.7565	Intermediate Similarity	NPD7328	Approved
0.75	Intermediate Similarity	NPD7516	Approved
0.7373	Intermediate Similarity	NPD7503	Approved
0.7232	Intermediate Similarity	NPD6686	Approved
0.7143	Intermediate Similarity	NPD8450	Suspended
0.7131	Intermediate Similarity	NPD7507	Approved
0.7075	Intermediate Similarity	NPD7748	Approved
0.7063	Intermediate Similarity	NPD8449	Approved
0.7037	Intermediate Similarity	NPD7902	Approved
0.697	Remote Similarity	NPD7525	Registered
0.6964	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.696	Remote Similarity	NPD7319	Approved
0.6942	Remote Similarity	NPD8513	Phase 3
0.6942	Remote Similarity	NPD8515	Approved
0.6942	Remote Similarity	NPD8517	Approved
0.6942	Remote Similarity	NPD8516	Approved
0.6887	Remote Similarity	NPD7515	Phase 2
0.688	Remote Similarity	NPD7736	Approved
0.6759	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD7900	Approved
0.6748	Remote Similarity	NPD6370	Approved
0.6667	Remote Similarity	NPD8293	Discontinued
0.6667	Remote Similarity	NPD7638	Approved
0.6607	Remote Similarity	NPD7640	Approved
0.6607	Remote Similarity	NPD7639	Approved
0.6585	Remote Similarity	NPD6059	Approved
0.6585	Remote Similarity	NPD6054	Approved
0.656	Remote Similarity	NPD6067	Discontinued
0.6531	Remote Similarity	NPD1811	Approved
0.6531	Remote Similarity	NPD1810	Approved
0.6509	Remote Similarity	NPD7524	Approved
0.6471	Remote Similarity	NPD6928	Phase 2
0.6471	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD6942	Approved
0.6465	Remote Similarity	NPD7339	Approved
0.6422	Remote Similarity	NPD8034	Phase 2
0.6422	Remote Similarity	NPD8035	Phase 2
0.6417	Remote Similarity	NPD6882	Approved
0.6417	Remote Similarity	NPD8297	Approved
0.64	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.64	Remote Similarity	NPD6016	Approved
0.64	Remote Similarity	NPD6015	Approved
0.6381	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD7492	Approved
0.6349	Remote Similarity	NPD5988	Approved
0.6341	Remote Similarity	NPD6009	Approved
0.633	Remote Similarity	NPD3168	Discontinued
0.6328	Remote Similarity	NPD6616	Approved
0.632	Remote Similarity	NPD6319	Approved
0.6303	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD7625	Phase 1
0.6286	Remote Similarity	NPD6695	Phase 3
0.6279	Remote Similarity	NPD7078	Approved
0.623	Remote Similarity	NPD4632	Approved
0.6228	Remote Similarity	NPD4225	Approved
0.6224	Remote Similarity	NPD2687	Approved
0.6224	Remote Similarity	NPD2686	Approved
0.6224	Remote Similarity	NPD2254	Approved
0.6218	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD6399	Phase 3
0.6204	Remote Similarity	NPD7750	Discontinued
0.6186	Remote Similarity	NPD5739	Approved
0.6186	Remote Similarity	NPD6675	Approved
0.6186	Remote Similarity	NPD7128	Approved
0.6186	Remote Similarity	NPD6402	Approved
0.6168	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD6373	Approved
0.6167	Remote Similarity	NPD6372	Approved
0.6148	Remote Similarity	NPD6430	Approved
0.6148	Remote Similarity	NPD6429	Approved
0.6132	Remote Similarity	NPD3669	Approved
0.6132	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD5344	Discontinued
0.6116	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD3618	Phase 1
0.6107	Remote Similarity	NPD6033	Approved
0.6091	Remote Similarity	NPD5328	Approved
0.6087	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6083	Remote Similarity	NPD6899	Approved
0.6083	Remote Similarity	NPD6881	Approved
0.6083	Remote Similarity	NPD7320	Approved
0.608	Remote Similarity	NPD7115	Discovery
0.6078	Remote Similarity	NPD6933	Approved
0.6075	Remote Similarity	NPD4786	Approved
0.6068	Remote Similarity	NPD7632	Discontinued
0.6066	Remote Similarity	NPD6650	Approved
0.6066	Remote Similarity	NPD8130	Phase 1
0.6066	Remote Similarity	NPD6649	Approved
0.6061	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD6929	Approved
0.6055	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD3667	Approved
0.6031	Remote Similarity	NPD8074	Phase 3
0.6	Remote Similarity	NPD6930	Phase 2
0.6	Remote Similarity	NPD5701	Approved
0.6	Remote Similarity	NPD4755	Approved
0.6	Remote Similarity	NPD6931	Approved
0.6	Remote Similarity	NPD5697	Approved
0.5984	Remote Similarity	NPD7290	Approved
0.5984	Remote Similarity	NPD6883	Approved
0.5984	Remote Similarity	NPD4634	Approved
0.5984	Remote Similarity	NPD7102	Approved
0.5982	Remote Similarity	NPD6079	Approved
0.5982	Remote Similarity	NPD6411	Approved
0.598	Remote Similarity	NPD8264	Approved
0.596	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.5935	Remote Similarity	NPD6847	Approved
0.5935	Remote Similarity	NPD6869	Approved
0.5935	Remote Similarity	NPD6617	Approved
0.5929	Remote Similarity	NPD4202	Approved
0.5923	Remote Similarity	NPD7604	Phase 2
0.5917	Remote Similarity	NPD5357	Phase 1
0.5902	Remote Similarity	NPD6014	Approved
0.5902	Remote Similarity	NPD6012	Approved
0.5902	Remote Similarity	NPD6013	Approved
0.5897	Remote Similarity	NPD4700	Approved
0.5897	Remote Similarity	NPD5285	Approved
0.5897	Remote Similarity	NPD4696	Approved
0.5897	Remote Similarity	NPD5286	Approved
0.5893	Remote Similarity	NPD46	Approved
0.5893	Remote Similarity	NPD6698	Approved
0.5893	Remote Similarity	NPD7838	Discovery
0.5891	Remote Similarity	NPD5983	Phase 2
0.5882	Remote Similarity	NPD6926	Approved
0.5882	Remote Similarity	NPD6924	Approved
0.5868	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.5865	Remote Similarity	NPD5776	Phase 2
0.5865	Remote Similarity	NPD6925	Approved
0.5865	Remote Similarity	NPD6932	Approved
0.5862	Remote Similarity	NPD6084	Phase 2
0.5862	Remote Similarity	NPD6083	Phase 2
0.5856	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD7509	Discontinued
0.5847	Remote Similarity	NPD4159	Approved
0.5842	Remote Similarity	NPD4243	Approved
0.5841	Remote Similarity	NPD7087	Discontinued
0.5833	Remote Similarity	NPD6336	Discontinued
0.5826	Remote Similarity	NPD7991	Discontinued
0.582	Remote Similarity	NPD6011	Approved
0.581	Remote Similarity	NPD7145	Approved
0.5806	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5804	Remote Similarity	NPD6101	Approved
0.5804	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5798	Remote Similarity	NPD5224	Approved
0.5798	Remote Similarity	NPD5226	Approved
0.5798	Remote Similarity	NPD5211	Phase 2
0.5798	Remote Similarity	NPD5225	Approved
0.5798	Remote Similarity	NPD4633	Approved
0.5789	Remote Similarity	NPD6123	Approved
0.5785	Remote Similarity	NPD4768	Approved
0.5785	Remote Similarity	NPD6008	Approved
0.5785	Remote Similarity	NPD4767	Approved
0.578	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.578	Remote Similarity	NPD3133	Approved
0.578	Remote Similarity	NPD3665	Phase 1
0.578	Remote Similarity	NPD3666	Approved
0.5776	Remote Similarity	NPD4697	Phase 3
0.5776	Remote Similarity	NPD5221	Approved
0.5776	Remote Similarity	NPD5222	Approved
0.5776	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD371	Approved
0.5769	Remote Similarity	NPD6921	Approved
0.5766	Remote Similarity	NPD3573	Approved
0.5764	Remote Similarity	NPD6674	Discontinued
0.5763	Remote Similarity	NPD6648	Approved
0.5755	Remote Similarity	NPD6683	Phase 2
0.5752	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.575	Remote Similarity	NPD5175	Approved
0.575	Remote Similarity	NPD5174	Approved
0.5748	Remote Similarity	NPD6940	Discontinued
0.5728	Remote Similarity	NPD4784	Approved
0.5728	Remote Similarity	NPD4785	Approved
0.5727	Remote Similarity	NPD6893	Approved
0.5726	Remote Similarity	NPD5173	Approved
0.5725	Remote Similarity	NPD5125	Phase 3
0.5725	Remote Similarity	NPD5126	Approved
0.5714	Remote Similarity	NPD5223	Approved
0.5702	Remote Similarity	NPD5141	Approved
0.5702	Remote Similarity	NPD7983	Approved
0.5702	Remote Similarity	NPD7637	Suspended
0.5701	Remote Similarity	NPD7332	Phase 2
0.5701	Remote Similarity	NPD7514	Phase 3
0.5701	Remote Similarity	NPD4748	Discontinued
0.5691	Remote Similarity	NPD4729	Approved

Structure

NPC30289 OpenBabel07101719202D 63 70 0 0 1 0 0 0 0 0999 V2000 1.0105 3.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 3.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -2.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -2.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2459 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0998 -0.4930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2691 -3.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8306 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5615 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7077 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7077 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2691 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0998 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2691 -4.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6845 -0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1230 -4.9296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2459 -1.9718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9768 -4.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6845 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8306 -1.9718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3921 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9768 -3.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9768 -1.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7077 2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 0.9859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5615 -0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8538 -0.4930 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 -2.5615 -3.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6845 1.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 -0.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9536 -1.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -4.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 -5.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2459 -2.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 -4.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3921 -0.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 -2.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -0.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 -1.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 -1.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 -2.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 4 43 1 0 0 0 0 7 46 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 29 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 44 1 6 0 0 0 24 31 1 0 0 0 0 24 50 1 1 0 0 0 25 19 1 6 0 0 0 25 32 1 0 0 0 0 25 59 1 0 0 0 0 26 20 1 1 0 0 0 26 33 1 0 0 0 0 26 60 1 0 0 0 0 27 43 1 0 0 0 0 27 45 1 1 0 0 0 28 45 1 1 0 0 0 28 46 1 0 0 0 0 29 44 1 1 0 0 0 29 51 1 0 0 0 0 30 43 1 0 0 0 0 30 61 1 1 0 0 0 31 35 1 0 0 0 0 31 52 1 1 0 0 0 32 34 1 0 0 0 0 32 53 1 1 0 0 0 33 37 1 0 0 0 0 33 54 1 6 0 0 0 34 36 1 0 0 0 0 34 55 1 6 0 0 0 35 39 1 0 0 0 0 35 56 1 6 0 0 0 36 40 1 0 0 0 0 36 57 1 1 0 0 0 37 38 1 0 0 0 0 37 62 1 1 0 0 0 38 41 1 0 0 0 0 38 63 1 6 0 0 0 39 58 1 0 0 0 0 39 62 1 1 0 0 0 40 59 1 0 0 0 0 40 63 1 6 0 0 0 41 60 1 0 0 0 0 41 61 1 1 0 0 0 44 5 1 1 0 0 0 45 6 1 1 0 0 0 46 47 1 6 0 0 0 47 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21575020
ChEMBL	CHEMBL475194
ZINC

Physicochemical Properties

Molecular Weight:	898.53
ALogP:	-2.2915
MLogP:	4.87
XLogP:	5.1
# Rotatable Bonds:	26
Polar Surface Area:	257.68
# H-Bond Aceptor:	16
# H-Bond Donor:	10
# Rings:	8
# Heavy Atoms:	63

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