NPASS Natural Product

Natural Product: NPC173583

Natural Product ID:	NPC173583
Common Name:	Erythrodiol 3-O-(6''-Acetyl)-Beta-D-Glucopyranosyl-(3->1)-Beta-D-Xylopyranoside
IUPAC Name:	[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Synonyms:
Molecular Formula:	C43H70O12
Standard InCHIKey:	VNRAJKRWKFXCIO-XTEZVFGGSA-N
Standard InCHI:	InChI=1S/C43H70O12/c1-23(45)51-21-27-31(47)32(48)33(49)37(53-27)55-35-26(46)20-52-36(34(35)50)54-30-12-13-40(6)28(39(30,4)5)11-14-42(8)29(40)10-9-24-25-19-38(2,3)15-17-43(25,22-44)18-16-41(24,42)7/h9,25-37,44,46-50H,10-22H2,1-8H3/t25-,26+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,40-,41+,42+,43+/m0/s1
Canonical SMILES:	OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O)O)[C@@H]2CC(CC1)(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
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
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	20	ug/ml	7807120
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	20	ug/ml	7807120
NPT737	Cell Line	HUVEC	Homo sapiens	ED50	>	20	ug/ml	7807120
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	20	ug/ml	9214729

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 NPC173583 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	157
0.1-0.2	966
0.2-0.3	3181
0.3-0.4	6967
0.4-0.5	8886
0.5-0.6	4750
0.6-0.7	3439
0.7-0.8	1570
0.8-0.85	498
0.85-0.9	258
0.9-0.95	205
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9505	High Similarity	NPC59804
0.9505	High Similarity	NPC174679
0.9505	High Similarity	NPC164194
0.9505	High Similarity	NPC90856
0.9505	High Similarity	NPC56713
0.9505	High Similarity	NPC127056
0.9505	High Similarity	NPC270667
0.9505	High Similarity	NPC29069
0.9505	High Similarity	NPC475296
0.9505	High Similarity	NPC136877
0.9505	High Similarity	NPC279554
0.9505	High Similarity	NPC474589
0.9485	High Similarity	NPC117714
0.9485	High Similarity	NPC263756
0.9412	High Similarity	NPC108748
0.9412	High Similarity	NPC297208
0.9412	High Similarity	NPC179434
0.9412	High Similarity	NPC30397
0.9412	High Similarity	NPC235841
0.9412	High Similarity	NPC211798
0.9412	High Similarity	NPC164419
0.9412	High Similarity	NPC473481
0.9406	High Similarity	NPC57362
0.9406	High Similarity	NPC167383
0.9406	High Similarity	NPC237503
0.9406	High Similarity	NPC306746
0.9406	High Similarity	NPC204407
0.94	High Similarity	NPC234160
0.9388	High Similarity	NPC76497
0.9388	High Similarity	NPC30289
0.9388	High Similarity	NPC213674
0.9388	High Similarity	NPC256133
0.932	High Similarity	NPC10320
0.932	High Similarity	NPC276093
0.932	High Similarity	NPC139044
0.932	High Similarity	NPC109079
0.932	High Similarity	NPC128925
0.932	High Similarity	NPC80843
0.932	High Similarity	NPC475504
0.932	High Similarity	NPC324875
0.932	High Similarity	NPC102439
0.932	High Similarity	NPC256798
0.932	High Similarity	NPC257468
0.932	High Similarity	NPC473383
0.932	High Similarity	NPC469946
0.932	High Similarity	NPC101744
0.932	High Similarity	NPC104400
0.932	High Similarity	NPC139894
0.932	High Similarity	NPC104071
0.932	High Similarity	NPC473373
0.932	High Similarity	NPC1046
0.932	High Similarity	NPC471383
0.932	High Similarity	NPC79718
0.932	High Similarity	NPC475516
0.932	High Similarity	NPC292677
0.9314	High Similarity	NPC68419
0.9314	High Similarity	NPC110139
0.9314	High Similarity	NPC78046
0.9314	High Similarity	NPC476887
0.9314	High Similarity	NPC476884
0.9314	High Similarity	NPC476880
0.9314	High Similarity	NPC274507
0.9314	High Similarity	NPC75747
0.9314	High Similarity	NPC269095
0.9314	High Similarity	NPC476883
0.9314	High Similarity	NPC199457
0.9314	High Similarity	NPC476881
0.9314	High Similarity	NPC476885
0.9314	High Similarity	NPC108709
0.9314	High Similarity	NPC476886
0.9314	High Similarity	NPC476882
0.9314	High Similarity	NPC7870
0.9314	High Similarity	NPC102914
0.9307	High Similarity	NPC284807
0.9307	High Similarity	NPC38217
0.9307	High Similarity	NPC476123
0.9307	High Similarity	NPC28198
0.9307	High Similarity	NPC177246
0.9307	High Similarity	NPC472988
0.9293	High Similarity	NPC123796
0.9293	High Similarity	NPC162354
0.9278	High Similarity	NPC477928
0.9231	High Similarity	NPC251263
0.9231	High Similarity	NPC192600
0.9231	High Similarity	NPC475467
0.9231	High Similarity	NPC238935
0.9231	High Similarity	NPC150400
0.9231	High Similarity	NPC473826
0.9231	High Similarity	NPC124296
0.9231	High Similarity	NPC166422
0.9231	High Similarity	NPC73318
0.9231	High Similarity	NPC47063
0.9231	High Similarity	NPC134835
0.9231	High Similarity	NPC163183
0.9231	High Similarity	NPC96641
0.9231	High Similarity	NPC174720
0.9231	High Similarity	NPC475208
0.9231	High Similarity	NPC295823
0.9231	High Similarity	NPC151543
0.9231	High Similarity	NPC114304
0.9231	High Similarity	NPC155410
0.9231	High Similarity	NPC475287
0.9231	High Similarity	NPC309714
0.9231	High Similarity	NPC114287
0.9231	High Similarity	NPC241909
0.9231	High Similarity	NPC258885
0.9231	High Similarity	NPC133818
0.9231	High Similarity	NPC473343
0.9231	High Similarity	NPC219180
0.9231	High Similarity	NPC189884
0.9231	High Similarity	NPC323341
0.9231	High Similarity	NPC46665
0.9231	High Similarity	NPC204458
0.9231	High Similarity	NPC138334
0.9223	High Similarity	NPC191763
0.9223	High Similarity	NPC31839
0.9223	High Similarity	NPC114188
0.9216	High Similarity	NPC51925
0.9216	High Similarity	NPC137917
0.9216	High Similarity	NPC296761
0.9216	High Similarity	NPC127853
0.9216	High Similarity	NPC154085
0.9216	High Similarity	NPC125361
0.9216	High Similarity	NPC43976
0.9208	High Similarity	NPC283849
0.9208	High Similarity	NPC473538
0.92	High Similarity	NPC473127
0.92	High Similarity	NPC110656
0.92	High Similarity	NPC471435
0.92	High Similarity	NPC230948
0.92	High Similarity	NPC473734
0.92	High Similarity	NPC470768
0.92	High Similarity	NPC203354
0.92	High Similarity	NPC471434
0.92	High Similarity	NPC148603
0.9143	High Similarity	NPC471550
0.9143	High Similarity	NPC202828
0.9143	High Similarity	NPC41061
0.9143	High Similarity	NPC476068
0.9143	High Similarity	NPC469782
0.9143	High Similarity	NPC309907
0.9143	High Similarity	NPC236638
0.9143	High Similarity	NPC70809
0.9143	High Similarity	NPC60557
0.9143	High Similarity	NPC161717
0.9143	High Similarity	NPC305981
0.9143	High Similarity	NPC471385
0.9143	High Similarity	NPC79643
0.9143	High Similarity	NPC65105
0.9143	High Similarity	NPC71065
0.9143	High Similarity	NPC473714
0.9143	High Similarity	NPC43550
0.9143	High Similarity	NPC224381
0.9143	High Similarity	NPC475160
0.9143	High Similarity	NPC294453
0.9143	High Similarity	NPC67857
0.9143	High Similarity	NPC57484
0.9143	High Similarity	NPC227551
0.9143	High Similarity	NPC204414
0.9143	High Similarity	NPC475486
0.9143	High Similarity	NPC123199
0.9143	High Similarity	NPC119592
0.9143	High Similarity	NPC76972
0.9143	High Similarity	NPC293330
0.9143	High Similarity	NPC250247
0.9143	High Similarity	NPC54636
0.9143	High Similarity	NPC298034
0.9143	High Similarity	NPC4328
0.9143	High Similarity	NPC475140
0.9143	High Similarity	NPC261506
0.9143	High Similarity	NPC164389
0.9143	High Similarity	NPC100639
0.9135	High Similarity	NPC46388
0.9135	High Similarity	NPC37739
0.9135	High Similarity	NPC116794
0.9135	High Similarity	NPC48249
0.9135	High Similarity	NPC471967
0.9126	High Similarity	NPC242611
0.9126	High Similarity	NPC220984
0.9109	High Similarity	NPC475611
0.9109	High Similarity	NPC470767
0.9109	High Similarity	NPC470512
0.9109	High Similarity	NPC173859
0.9109	High Similarity	NPC138057
0.9109	High Similarity	NPC470763
0.9109	High Similarity	NPC473199
0.91	High Similarity	NPC473124
0.91	High Similarity	NPC473123
0.9062	High Similarity	NPC211238
0.9057	High Similarity	NPC51465
0.9057	High Similarity	NPC160415
0.9057	High Similarity	NPC75287
0.9057	High Similarity	NPC291903
0.9057	High Similarity	NPC476992
0.9057	High Similarity	NPC161674
0.9057	High Similarity	NPC288205
0.9057	High Similarity	NPC471384
0.9057	High Similarity	NPC305267
0.9057	High Similarity	NPC26626
0.9057	High Similarity	NPC37134

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC173583 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	166
0.1-0.2	1462
0.2-0.3	3969
0.3-0.4	2321
0.4-0.5	755
0.5-0.6	319
0.6-0.7	133
0.7-0.8	22
0.8-0.85	14
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8496	Intermediate Similarity	NPD8328	Phase 3
0.8491	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.8455	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.8393	Intermediate Similarity	NPD8294	Approved
0.8393	Intermediate Similarity	NPD8377	Approved
0.8319	Intermediate Similarity	NPD8296	Approved
0.8319	Intermediate Similarity	NPD8335	Approved
0.8319	Intermediate Similarity	NPD8380	Approved
0.8319	Intermediate Similarity	NPD8379	Approved
0.8319	Intermediate Similarity	NPD8378	Approved
0.8319	Intermediate Similarity	NPD8033	Approved
0.8053	Intermediate Similarity	NPD7327	Approved
0.8053	Intermediate Similarity	NPD7328	Approved
0.8018	Intermediate Similarity	NPD8133	Approved
0.7982	Intermediate Similarity	NPD7516	Approved
0.7845	Intermediate Similarity	NPD7503	Approved
0.7798	Intermediate Similarity	NPD6412	Phase 2
0.7727	Intermediate Similarity	NPD6686	Approved
0.7604	Intermediate Similarity	NPD7645	Phase 2
0.7596	Intermediate Similarity	NPD7748	Approved
0.7583	Intermediate Similarity	NPD7507	Approved
0.7547	Intermediate Similarity	NPD7902	Approved
0.7404	Intermediate Similarity	NPD7515	Phase 2
0.7398	Intermediate Similarity	NPD7319	Approved
0.7333	Intermediate Similarity	NPD8171	Discontinued
0.7317	Intermediate Similarity	NPD7736	Approved
0.7264	Intermediate Similarity	NPD7900	Approved
0.7264	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD8513	Phase 3
0.725	Intermediate Similarity	NPD8515	Approved
0.725	Intermediate Similarity	NPD8516	Approved
0.725	Intermediate Similarity	NPD8517	Approved
0.7156	Intermediate Similarity	NPD7638	Approved
0.7097	Intermediate Similarity	NPD8293	Discontinued
0.7091	Intermediate Similarity	NPD7640	Approved
0.7091	Intermediate Similarity	NPD7639	Approved
0.6991	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD8035	Phase 2
0.6916	Remote Similarity	NPD8034	Phase 2
0.6911	Remote Similarity	NPD6370	Approved
0.6864	Remote Similarity	NPD6882	Approved
0.6864	Remote Similarity	NPD8297	Approved
0.6832	Remote Similarity	NPD7525	Registered
0.6822	Remote Similarity	NPD8449	Approved
0.68	Remote Similarity	NPD7492	Approved
0.678	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD6009	Approved
0.6769	Remote Similarity	NPD8450	Suspended
0.6752	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD6054	Approved
0.6748	Remote Similarity	NPD6059	Approved
0.6748	Remote Similarity	NPD6319	Approved
0.6746	Remote Similarity	NPD6616	Approved
0.672	Remote Similarity	NPD6067	Discontinued
0.6697	Remote Similarity	NPD6399	Phase 3
0.6696	Remote Similarity	NPD4225	Approved
0.6693	Remote Similarity	NPD7078	Approved
0.6667	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4632	Approved
0.6667	Remote Similarity	NPD7625	Phase 1
0.6638	Remote Similarity	NPD6402	Approved
0.6638	Remote Similarity	NPD7128	Approved
0.6638	Remote Similarity	NPD5739	Approved
0.6638	Remote Similarity	NPD6675	Approved
0.6635	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD3669	Approved
0.661	Remote Similarity	NPD6372	Approved
0.661	Remote Similarity	NPD6373	Approved
0.6579	Remote Similarity	NPD5344	Discontinued
0.656	Remote Similarity	NPD6016	Approved
0.656	Remote Similarity	NPD6015	Approved
0.6555	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD6899	Approved
0.6525	Remote Similarity	NPD6881	Approved
0.6525	Remote Similarity	NPD7320	Approved
0.6522	Remote Similarity	NPD7632	Discontinued
0.6508	Remote Similarity	NPD5988	Approved
0.6504	Remote Similarity	NPD7115	Discovery
0.65	Remote Similarity	NPD6649	Approved
0.65	Remote Similarity	NPD8130	Phase 1
0.65	Remote Similarity	NPD6650	Approved
0.6455	Remote Similarity	NPD6411	Approved
0.6441	Remote Similarity	NPD5697	Approved
0.6441	Remote Similarity	NPD5701	Approved
0.6434	Remote Similarity	NPD8074	Phase 3
0.6417	Remote Similarity	NPD7290	Approved
0.6417	Remote Similarity	NPD6883	Approved
0.6417	Remote Similarity	NPD7102	Approved
0.64	Remote Similarity	NPD1811	Approved
0.64	Remote Similarity	NPD1810	Approved
0.6389	Remote Similarity	NPD7524	Approved
0.6364	Remote Similarity	NPD6698	Approved
0.6364	Remote Similarity	NPD46	Approved
0.6364	Remote Similarity	NPD6869	Approved
0.6364	Remote Similarity	NPD6847	Approved
0.6364	Remote Similarity	NPD6617	Approved
0.6364	Remote Similarity	NPD7838	Discovery
0.6346	Remote Similarity	NPD6928	Phase 2
0.6337	Remote Similarity	NPD6942	Approved
0.6337	Remote Similarity	NPD7339	Approved
0.6333	Remote Similarity	NPD6012	Approved
0.6333	Remote Similarity	NPD6013	Approved
0.6333	Remote Similarity	NPD6014	Approved
0.633	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD7604	Phase 2
0.6316	Remote Similarity	NPD6084	Phase 2
0.6316	Remote Similarity	NPD6083	Phase 2
0.6303	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6299	Remote Similarity	NPD5983	Phase 2
0.6296	Remote Similarity	NPD3618	Phase 1
0.6275	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD6101	Approved
0.6273	Remote Similarity	NPD5328	Approved
0.6273	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD4786	Approved
0.6262	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.626	Remote Similarity	NPD6033	Approved
0.625	Remote Similarity	NPD6011	Approved
0.6239	Remote Similarity	NPD3573	Approved
0.6231	Remote Similarity	NPD6336	Discontinued
0.623	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD3667	Approved
0.6218	Remote Similarity	NPD6008	Approved
0.6216	Remote Similarity	NPD3168	Discontinued
0.6207	Remote Similarity	NPD6648	Approved
0.6174	Remote Similarity	NPD4755	Approved
0.6172	Remote Similarity	NPD6921	Approved
0.6168	Remote Similarity	NPD6695	Phase 3
0.6161	Remote Similarity	NPD7637	Suspended
0.6161	Remote Similarity	NPD6079	Approved
0.6161	Remote Similarity	NPD7983	Approved
0.616	Remote Similarity	NPD6940	Discontinued
0.6148	Remote Similarity	NPD4634	Approved
0.6147	Remote Similarity	NPD5330	Approved
0.6147	Remote Similarity	NPD6409	Approved
0.6147	Remote Similarity	NPD7146	Approved
0.6147	Remote Similarity	NPD7521	Approved
0.6147	Remote Similarity	NPD6684	Approved
0.6147	Remote Similarity	NPD7334	Approved
0.6126	Remote Similarity	NPD6051	Approved
0.6126	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6106	Remote Similarity	NPD5779	Approved
0.6106	Remote Similarity	NPD5778	Approved
0.6106	Remote Similarity	NPD4202	Approved
0.61	Remote Similarity	NPD2687	Approved
0.61	Remote Similarity	NPD2254	Approved
0.61	Remote Similarity	NPD2686	Approved
0.6091	Remote Similarity	NPD7750	Discontinued
0.6068	Remote Similarity	NPD4700	Approved
0.6068	Remote Similarity	NPD4696	Approved
0.6068	Remote Similarity	NPD5286	Approved
0.6068	Remote Similarity	NPD5285	Approved
0.6036	Remote Similarity	NPD5737	Approved
0.6036	Remote Similarity	NPD6903	Approved
0.6036	Remote Similarity	NPD6672	Approved
0.6032	Remote Similarity	NPD6274	Approved
0.6016	Remote Similarity	NPD7100	Approved
0.6016	Remote Similarity	NPD7101	Approved
0.6015	Remote Similarity	NPD8336	Approved
0.6015	Remote Similarity	NPD8337	Approved
0.6	Remote Similarity	NPD5695	Phase 3
0.6	Remote Similarity	NPD6115	Approved
0.6	Remote Similarity	NPD6114	Approved
0.6	Remote Similarity	NPD6697	Approved
0.6	Remote Similarity	NPD6118	Approved
0.5984	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5983	Remote Similarity	NPD5696	Approved
0.5981	Remote Similarity	NPD1779	Approved
0.5981	Remote Similarity	NPD1780	Approved
0.5966	Remote Similarity	NPD5211	Phase 2
0.5966	Remote Similarity	NPD5225	Approved
0.5966	Remote Similarity	NPD4633	Approved
0.5966	Remote Similarity	NPD5226	Approved
0.5966	Remote Similarity	NPD5224	Approved
0.5963	Remote Similarity	NPD3133	Approved
0.5963	Remote Similarity	NPD3665	Phase 1
0.5963	Remote Similarity	NPD3666	Approved
0.5962	Remote Similarity	NPD6933	Approved
0.595	Remote Similarity	NPD4768	Approved
0.595	Remote Similarity	NPD4767	Approved
0.5948	Remote Similarity	NPD4697	Phase 3
0.5948	Remote Similarity	NPD5222	Approved
0.5948	Remote Similarity	NPD5221	Approved
0.5948	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.5943	Remote Similarity	NPD6929	Approved
0.5938	Remote Similarity	NPD6335	Approved
0.5923	Remote Similarity	NPD6909	Approved
0.5923	Remote Similarity	NPD6908	Approved
0.5917	Remote Similarity	NPD5174	Approved
0.5917	Remote Similarity	NPD5175	Approved
0.5909	Remote Similarity	NPD8299	Approved
0.5909	Remote Similarity	NPD8341	Approved
0.5909	Remote Similarity	NPD8342	Approved
0.5909	Remote Similarity	NPD8340	Approved
0.5906	Remote Similarity	NPD6868	Approved

Structure

NPC173583 OpenBabel07101719512D 55 61 0 0 1 0 0 0 0 0999 V2000 7.6685 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 4.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 4.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 1.9677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2603 -4.4274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6685 -2.4597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7041 -0.9839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8521 0.4919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4082 -0.9839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5206 -2.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5206 -3.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6685 -4.4274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1123 -2.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1123 -3.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2603 -2.4597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8165 -3.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5562 3.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8521 0.4919 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 -2.5562 1.4758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2603 1.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -5.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3726 -2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3726 -4.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 -5.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 -0.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -2.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 -2.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -1.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -4.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 7 41 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 40 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 21 51 1 0 0 0 0 22 44 1 0 0 0 0 23 45 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 1 0 0 0 26 35 1 0 0 0 0 26 46 1 6 0 0 0 27 21 1 6 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 6 0 0 0 29 40 1 6 0 0 0 29 42 1 0 0 0 0 30 39 1 0 0 0 0 30 54 1 6 0 0 0 31 32 1 0 0 0 0 31 47 1 1 0 0 0 32 33 1 0 0 0 0 32 48 1 6 0 0 0 33 37 1 0 0 0 0 33 49 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 50 1 6 0 0 0 35 55 1 1 0 0 0 36 52 1 0 0 0 0 36 54 1 1 0 0 0 37 53 1 0 0 0 0 37 55 1 6 0 0 0 40 6 1 6 0 0 0 41 42 1 6 0 0 0 42 8 1 6 0 0 0 43 22 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21575017
ChEMBL	CHEMBL508768
ZINC

Physicochemical Properties

Molecular Weight:	778.49
ALogP:	-0.6831
MLogP:	4.87
XLogP:	6.839
# Rotatable Bonds:	22
Polar Surface Area:	184.6
# H-Bond Aceptor:	12
# H-Bond Donor:	6
# Rings:	7
# Heavy Atoms:	55

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