NPASS Natural Product

Natural Product: NPC94272

Natural Product ID:	NPC94272
Common Name:	Spongiosides A
IUPAC Name:	(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Synonyms:
Molecular Formula:	C51H86O21
Standard InCHIKey:	CMVKGKGHOKTWFO-JIOSVILMSA-N
Standard InCHI:	InChI=1S/C51H86O21/c1-20(2)8-11-29(54)21(3)33-30(68-48-42(63)39(60)36(57)31(18-52)69-48)17-28-26-10-9-24-16-25(12-14-50(24,6)27(26)13-15-51(28,33)7)67-49-45(72-47-41(62)38(59)35(56)23(5)66-47)43(64)44(32(19-53)70-49)71-46-40(61)37(58)34(55)22(4)65-46/h9,20-23,25-49,52-64H,8,10-19H2,1-7H3/t21-,22+,23+,25+,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49-,50+,51+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3[C@@H]([C@H](CCC(C)C)O)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[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
NPO10541	Dioscorea spongiosa	Species	Dioscoreaceae	Eukaryota	Rhizomes			PMID[12762799]

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	63.6	%	10.6019/CHEMBL1201861
NPT2	Others	Unspecified	Activity	=	30.9	%	17723297
NPT2	Others	Unspecified	Activity	=	17.1	%	17723297

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 NPC94272 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	1154
0.2-0.3	3608
0.3-0.4	9054
0.4-0.5	7673
0.5-0.6	4545
0.6-0.7	2859
0.7-0.8	1207
0.8-0.85	334
0.85-0.9	157
0.9-0.95	72
0.95-1	58

Similarity Score	Similarity Level	Natural Product ID
0.98	High Similarity	NPC194207
0.98	High Similarity	NPC6806
0.98	High Similarity	NPC171073
0.98	High Similarity	NPC300557
0.98	High Similarity	NPC248746
0.98	High Similarity	NPC84956
0.98	High Similarity	NPC244086
0.98	High Similarity	NPC232054
0.98	High Similarity	NPC208383
0.98	High Similarity	NPC218571
0.98	High Similarity	NPC22779
0.98	High Similarity	NPC46190
0.98	High Similarity	NPC102016
0.98	High Similarity	NPC224098
0.98	High Similarity	NPC475550
0.98	High Similarity	NPC73243
0.98	High Similarity	NPC95051
0.98	High Similarity	NPC249265
0.98	High Similarity	NPC477809
0.98	High Similarity	NPC475333
0.98	High Similarity	NPC309278
0.98	High Similarity	NPC470433
0.98	High Similarity	NPC150372
0.9703	High Similarity	NPC477811
0.9703	High Similarity	NPC87998
0.9703	High Similarity	NPC269297
0.9703	High Similarity	NPC222202
0.9703	High Similarity	NPC224314
0.9703	High Similarity	NPC23808
0.97	High Similarity	NPC98696
0.9608	High Similarity	NPC124677
0.9608	High Similarity	NPC13193
0.9608	High Similarity	NPC477028
0.9608	High Similarity	NPC477032
0.9608	High Similarity	NPC475247
0.9608	High Similarity	NPC476547
0.9608	High Similarity	NPC294129
0.96	High Similarity	NPC470432
0.96	High Similarity	NPC230507
0.96	High Similarity	NPC161676
0.96	High Similarity	NPC305423
0.96	High Similarity	NPC283829
0.96	High Similarity	NPC113044
0.96	High Similarity	NPC14704
0.9515	High Similarity	NPC244431
0.9515	High Similarity	NPC210569
0.9515	High Similarity	NPC42171
0.9515	High Similarity	NPC308140
0.9515	High Similarity	NPC31896
0.9515	High Similarity	NPC263359
0.9515	High Similarity	NPC32361
0.951	High Similarity	NPC247037
0.95	High Similarity	NPC242748
0.95	High Similarity	NPC473923
0.95	High Similarity	NPC181845
0.95	High Similarity	NPC473476
0.95	High Similarity	NPC474569
0.95	High Similarity	NPC309448
0.9423	High Similarity	NPC307642
0.9423	High Similarity	NPC79900
0.9423	High Similarity	NPC476546
0.9417	High Similarity	NPC470748
0.9412	High Similarity	NPC306131
0.9412	High Similarity	NPC477026
0.9412	High Similarity	NPC477027
0.9412	High Similarity	NPC70204
0.9412	High Similarity	NPC475670
0.9412	High Similarity	NPC42482
0.9412	High Similarity	NPC302057
0.9412	High Similarity	NPC40440
0.9406	High Similarity	NPC190395
0.9394	High Similarity	NPC272015
0.9333	High Similarity	NPC477810
0.9333	High Similarity	NPC11548
0.9333	High Similarity	NPC32707
0.9333	High Similarity	NPC167183
0.9333	High Similarity	NPC208832
0.9333	High Similarity	NPC477808
0.9327	High Similarity	NPC254255
0.932	High Similarity	NPC141433
0.9314	High Similarity	NPC476539
0.9314	High Similarity	NPC295980
0.9314	High Similarity	NPC476541
0.9314	High Similarity	NPC476540
0.9314	High Similarity	NPC476538
0.9245	High Similarity	NPC63609
0.9245	High Similarity	NPC477031
0.9245	High Similarity	NPC477029
0.9245	High Similarity	NPC477030
0.9231	High Similarity	NPC197231
0.9216	High Similarity	NPC473469
0.9216	High Similarity	NPC63368
0.9216	High Similarity	NPC14946
0.9216	High Similarity	NPC208650
0.9208	High Similarity	NPC470885
0.9208	High Similarity	NPC187400
0.9208	High Similarity	NPC221562
0.9192	High Similarity	NPC282669
0.9184	High Similarity	NPC243728
0.9184	High Similarity	NPC473890
0.9159	High Similarity	NPC477807
0.9143	High Similarity	NPC19888
0.9143	High Similarity	NPC112274
0.9126	High Similarity	NPC159005
0.9126	High Similarity	NPC246124
0.9126	High Similarity	NPC180183
0.9126	High Similarity	NPC6931
0.9126	High Similarity	NPC7213
0.9118	High Similarity	NPC127801
0.9118	High Similarity	NPC208477
0.9118	High Similarity	NPC194842
0.9118	High Similarity	NPC208594
0.9118	High Similarity	NPC152584
0.9118	High Similarity	NPC269627
0.9118	High Similarity	NPC69737
0.9118	High Similarity	NPC160816
0.9091	High Similarity	NPC158088
0.9074	High Similarity	NPC475357
0.9065	High Similarity	NPC148965
0.9057	High Similarity	NPC476693
0.9057	High Similarity	NPC469347
0.9057	High Similarity	NPC469348
0.9057	High Similarity	NPC51154
0.9048	High Similarity	NPC13190
0.9048	High Similarity	NPC114188
0.9029	High Similarity	NPC226642
0.9029	High Similarity	NPC181467
0.901	High Similarity	NPC288694
0.901	High Similarity	NPC159036
0.901	High Similarity	NPC312553
0.8991	High Similarity	NPC229962
0.8991	High Similarity	NPC195560
0.8942	High Similarity	NPC220427
0.8942	High Similarity	NPC128123
0.8932	High Similarity	NPC26798
0.8922	High Similarity	NPC16520
0.8922	High Similarity	NPC8039
0.8922	High Similarity	NPC120123
0.8922	High Similarity	NPC131479
0.8922	High Similarity	NPC16573
0.8922	High Similarity	NPC31907
0.8922	High Similarity	NPC472252
0.8922	High Similarity	NPC211879
0.8922	High Similarity	NPC286969
0.8922	High Similarity	NPC157659
0.8922	High Similarity	NPC155010
0.8922	High Similarity	NPC123796
0.8922	High Similarity	NPC473020
0.8922	High Similarity	NPC245280
0.8922	High Similarity	NPC189852
0.8922	High Similarity	NPC114874
0.8911	High Similarity	NPC267510
0.8911	High Similarity	NPC470434
0.8909	High Similarity	NPC198325
0.8909	High Similarity	NPC473566
0.8909	High Similarity	NPC475358
0.8909	High Similarity	NPC207243
0.8909	High Similarity	NPC233391
0.8909	High Similarity	NPC50689
0.8889	High Similarity	NPC146652
0.8889	High Similarity	NPC279638
0.8889	High Similarity	NPC207617
0.8879	High Similarity	NPC476671
0.8868	High Similarity	NPC92710
0.8857	High Similarity	NPC476835
0.8846	High Similarity	NPC78034
0.8835	High Similarity	NPC75608
0.8835	High Similarity	NPC273879
0.8835	High Similarity	NPC148603
0.8835	High Similarity	NPC165033
0.8835	High Similarity	NPC93352
0.8829	High Similarity	NPC249553
0.8829	High Similarity	NPC476544
0.8829	High Similarity	NPC476543
0.8829	High Similarity	NPC182900
0.8829	High Similarity	NPC476545
0.8829	High Similarity	NPC475182
0.8824	High Similarity	NPC30289
0.8824	High Similarity	NPC256133
0.8824	High Similarity	NPC136816
0.8824	High Similarity	NPC76497
0.8824	High Similarity	NPC213674
0.8818	High Similarity	NPC473633
0.8818	High Similarity	NPC476085
0.8812	High Similarity	NPC7341
0.8812	High Similarity	NPC469942
0.8812	High Similarity	NPC473200
0.8807	High Similarity	NPC20979
0.88	High Similarity	NPC76486
0.8785	High Similarity	NPC472716
0.8762	High Similarity	NPC126147
0.8762	High Similarity	NPC49032
0.8762	High Similarity	NPC125324
0.8762	High Similarity	NPC51172
0.875	High Similarity	NPC305771
0.875	High Similarity	NPC470512
0.875	High Similarity	NPC173859
0.875	High Similarity	NPC169816
0.875	High Similarity	NPC94072
0.875	High Similarity	NPC43842

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC94272 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1630
0.2-0.3	4246
0.3-0.4	2114
0.4-0.5	546
0.5-0.6	254
0.6-0.7	155
0.7-0.8	19
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8246	Intermediate Similarity	NPD8377	Approved
0.8246	Intermediate Similarity	NPD8294	Approved
0.8174	Intermediate Similarity	NPD8378	Approved
0.8174	Intermediate Similarity	NPD8380	Approved
0.8174	Intermediate Similarity	NPD8379	Approved
0.8174	Intermediate Similarity	NPD8296	Approved
0.8174	Intermediate Similarity	NPD8033	Approved
0.8174	Intermediate Similarity	NPD8335	Approved
0.8148	Intermediate Similarity	NPD6412	Phase 2
0.8039	Intermediate Similarity	NPD8171	Discontinued
0.8033	Intermediate Similarity	NPD8450	Suspended
0.7951	Intermediate Similarity	NPD8449	Approved
0.7876	Intermediate Similarity	NPD8133	Approved
0.7759	Intermediate Similarity	NPD7327	Approved
0.7759	Intermediate Similarity	NPD7328	Approved
0.7712	Intermediate Similarity	NPD7503	Approved
0.7692	Intermediate Similarity	NPD7516	Approved
0.7368	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD7507	Approved
0.7295	Intermediate Similarity	NPD8328	Phase 3
0.7227	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7319	Approved
0.7143	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD6686	Approved
0.7073	Intermediate Similarity	NPD6370	Approved
0.7063	Intermediate Similarity	NPD7736	Approved
0.7048	Intermediate Similarity	NPD7524	Approved
0.7041	Intermediate Similarity	NPD7339	Approved
0.7041	Intermediate Similarity	NPD6942	Approved
0.6984	Remote Similarity	NPD8293	Discontinued
0.6923	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD6054	Approved
0.6911	Remote Similarity	NPD6059	Approved
0.6887	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7525	Registered
0.6863	Remote Similarity	NPD6928	Phase 2
0.6855	Remote Similarity	NPD8515	Approved
0.6855	Remote Similarity	NPD8517	Approved
0.6855	Remote Similarity	NPD8516	Approved
0.6827	Remote Similarity	NPD6695	Phase 3
0.6765	Remote Similarity	NPD7645	Phase 2
0.675	Remote Similarity	NPD8297	Approved
0.675	Remote Similarity	NPD6882	Approved
0.6746	Remote Similarity	NPD6067	Discontinued
0.6729	Remote Similarity	NPD7750	Discontinued
0.6727	Remote Similarity	NPD6399	Phase 3
0.672	Remote Similarity	NPD8513	Phase 3
0.672	Remote Similarity	NPD6016	Approved
0.672	Remote Similarity	NPD6015	Approved
0.6693	Remote Similarity	NPD7492	Approved
0.6667	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6009	Approved
0.6667	Remote Similarity	NPD5988	Approved
0.6641	Remote Similarity	NPD6616	Approved
0.664	Remote Similarity	NPD6319	Approved
0.6634	Remote Similarity	NPD6933	Approved
0.6604	Remote Similarity	NPD4786	Approved
0.6602	Remote Similarity	NPD6929	Approved
0.66	Remote Similarity	NPD4785	Approved
0.66	Remote Similarity	NPD4784	Approved
0.6589	Remote Similarity	NPD7078	Approved
0.6579	Remote Similarity	NPD7638	Approved
0.6566	Remote Similarity	NPD4243	Approved
0.6557	Remote Similarity	NPD4632	Approved
0.6538	Remote Similarity	NPD6931	Approved
0.6538	Remote Similarity	NPD6930	Phase 2
0.6525	Remote Similarity	NPD6402	Approved
0.6525	Remote Similarity	NPD5739	Approved
0.6525	Remote Similarity	NPD7128	Approved
0.6525	Remote Similarity	NPD6675	Approved
0.6522	Remote Similarity	NPD7640	Approved
0.6522	Remote Similarity	NPD7639	Approved
0.65	Remote Similarity	NPD6373	Approved
0.65	Remote Similarity	NPD6372	Approved
0.6491	Remote Similarity	NPD6084	Phase 2
0.6491	Remote Similarity	NPD6083	Phase 2
0.6454	Remote Similarity	NPD7625	Phase 1
0.6436	Remote Similarity	NPD6924	Approved
0.6436	Remote Similarity	NPD6926	Approved
0.6417	Remote Similarity	NPD6899	Approved
0.6417	Remote Similarity	NPD7320	Approved
0.6417	Remote Similarity	NPD6881	Approved
0.6415	Remote Similarity	NPD3667	Approved
0.6412	Remote Similarity	NPD6033	Approved
0.6408	Remote Similarity	NPD5776	Phase 2
0.6408	Remote Similarity	NPD6925	Approved
0.6408	Remote Similarity	NPD6932	Approved
0.6393	Remote Similarity	NPD8130	Phase 1
0.6393	Remote Similarity	NPD6650	Approved
0.6393	Remote Similarity	NPD6649	Approved
0.6381	Remote Similarity	NPD4748	Discontinued
0.6348	Remote Similarity	NPD4755	Approved
0.6346	Remote Similarity	NPD7145	Approved
0.6339	Remote Similarity	NPD7087	Discontinued
0.6333	Remote Similarity	NPD5701	Approved
0.6333	Remote Similarity	NPD5697	Approved
0.6311	Remote Similarity	NPD4634	Approved
0.6311	Remote Similarity	NPD7102	Approved
0.6311	Remote Similarity	NPD7290	Approved
0.6311	Remote Similarity	NPD6883	Approved
0.6306	Remote Similarity	NPD4753	Phase 2
0.6306	Remote Similarity	NPD6051	Approved
0.6296	Remote Similarity	NPD3666	Approved
0.6296	Remote Similarity	NPD3133	Approved
0.6296	Remote Similarity	NPD3665	Phase 1
0.6286	Remote Similarity	NPD6683	Phase 2
0.6283	Remote Similarity	NPD4202	Approved
0.627	Remote Similarity	NPD7115	Discovery
0.626	Remote Similarity	NPD6847	Approved
0.626	Remote Similarity	NPD6617	Approved
0.626	Remote Similarity	NPD6869	Approved
0.625	Remote Similarity	NPD6008	Approved
0.6239	Remote Similarity	NPD4696	Approved
0.6239	Remote Similarity	NPD6893	Approved
0.6239	Remote Similarity	NPD5285	Approved
0.6239	Remote Similarity	NPD5286	Approved
0.6239	Remote Similarity	NPD4700	Approved
0.6238	Remote Similarity	NPD7150	Approved
0.6238	Remote Similarity	NPD7152	Approved
0.6238	Remote Similarity	NPD7151	Approved
0.6231	Remote Similarity	NPD7604	Phase 2
0.623	Remote Similarity	NPD6012	Approved
0.623	Remote Similarity	NPD6013	Approved
0.623	Remote Similarity	NPD6014	Approved
0.6228	Remote Similarity	NPD7748	Approved
0.6226	Remote Similarity	NPD7514	Phase 3
0.6216	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6214	Remote Similarity	NPD4190	Phase 3
0.6214	Remote Similarity	NPD5275	Approved
0.6207	Remote Similarity	NPD7902	Approved
0.6202	Remote Similarity	NPD5983	Phase 2
0.62	Remote Similarity	NPD6922	Approved
0.62	Remote Similarity	NPD6923	Approved
0.6195	Remote Similarity	NPD8035	Phase 2
0.6195	Remote Similarity	NPD8034	Phase 2
0.6195	Remote Similarity	NPD7637	Suspended
0.6194	Remote Similarity	NPD5956	Approved
0.6186	Remote Similarity	NPD4159	Approved
0.6182	Remote Similarity	NPD6409	Approved
0.6182	Remote Similarity	NPD7334	Approved
0.6182	Remote Similarity	NPD7146	Approved
0.6182	Remote Similarity	NPD6684	Approved
0.6182	Remote Similarity	NPD5330	Approved
0.6182	Remote Similarity	NPD7521	Approved
0.6174	Remote Similarity	NPD5695	Phase 3
0.6174	Remote Similarity	NPD7991	Discontinued
0.6168	Remote Similarity	NPD6902	Approved
0.6161	Remote Similarity	NPD5328	Approved
0.6154	Remote Similarity	NPD5696	Approved
0.6148	Remote Similarity	NPD6011	Approved
0.6139	Remote Similarity	NPD7144	Approved
0.6139	Remote Similarity	NPD7143	Approved
0.6136	Remote Similarity	NPD6336	Discontinued
0.6134	Remote Similarity	NPD5224	Approved
0.6134	Remote Similarity	NPD4633	Approved
0.6134	Remote Similarity	NPD5226	Approved
0.6134	Remote Similarity	NPD5211	Phase 2
0.6134	Remote Similarity	NPD5225	Approved
0.6132	Remote Similarity	NPD4195	Approved
0.6129	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD4767	Approved
0.6116	Remote Similarity	NPD4768	Approved
0.6083	Remote Similarity	NPD5175	Approved
0.6083	Remote Similarity	NPD5174	Approved
0.608	Remote Similarity	NPD6053	Discontinued
0.6075	Remote Similarity	NPD7509	Discontinued
0.6075	Remote Similarity	NPD7332	Phase 2
0.6071	Remote Similarity	NPD6903	Approved
0.6053	Remote Similarity	NPD6079	Approved
0.6053	Remote Similarity	NPD7515	Phase 2
0.605	Remote Similarity	NPD5223	Approved
0.6045	Remote Similarity	NPD8336	Approved
0.6045	Remote Similarity	NPD8337	Approved
0.6036	Remote Similarity	NPD3618	Phase 1
0.6034	Remote Similarity	NPD5210	Approved
0.6034	Remote Similarity	NPD4629	Approved
0.6033	Remote Similarity	NPD5141	Approved
0.6019	Remote Similarity	NPD6898	Phase 1
0.6017	Remote Similarity	NPD4225	Approved
0.6017	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD4730	Approved
0.6016	Remote Similarity	NPD4729	Approved
0.6	Remote Similarity	NPD7632	Discontinued
0.6	Remote Similarity	NPD3668	Phase 3
0.5968	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD3168	Discontinued
0.5963	Remote Similarity	NPD4223	Phase 3
0.5963	Remote Similarity	NPD4221	Approved
0.5962	Remote Similarity	NPD1810	Approved
0.5962	Remote Similarity	NPD1811	Approved
0.595	Remote Similarity	NPD4754	Approved
0.5948	Remote Similarity	NPD7900	Approved
0.5948	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD5329	Approved
0.5946	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5938	Remote Similarity	NPD6274	Approved
0.5929	Remote Similarity	NPD6672	Approved
0.5929	Remote Similarity	NPD5737	Approved
0.5923	Remote Similarity	NPD7101	Approved

Structure

NPC94272 OpenBabel07101719512D 72 79 0 0 1 0 0 0 0 0999 V2000 8.4462 7.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0935 7.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1664 4.4680 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 -0.0000 5.0000 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 6.5215 3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 6.1622 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 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 5.9543 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 7.8793 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 -0.9641 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 9.1153 7.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 4.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 1 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 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5191 5.0032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4670 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9670 -0.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8793 3.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9670 -0.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4670 0.7679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9670 1.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9670 1.6340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9670 -1.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 4.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4670 -0.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4670 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4670 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 28 1 0 0 0 0 17 30 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 21 3 1 1 0 0 0 21 29 1 0 0 0 0 21 33 1 0 0 0 0 22 4 1 1 0 0 0 22 34 1 0 0 0 0 22 65 1 0 0 0 0 23 5 1 1 0 0 0 23 35 1 0 0 0 0 23 66 1 0 0 0 0 24 50 1 0 0 0 0 25 67 1 1 0 0 0 26 10 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 50 1 1 0 0 0 28 51 1 1 0 0 0 29 54 1 1 0 0 0 30 33 1 0 0 0 0 30 68 1 1 0 0 0 31 18 1 1 0 0 0 31 36 1 0 0 0 0 31 69 1 0 0 0 0 32 19 1 6 0 0 0 32 44 1 0 0 0 0 32 70 1 0 0 0 0 33 51 1 1 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 39 1 0 0 0 0 36 57 1 6 0 0 0 37 40 1 0 0 0 0 37 58 1 1 0 0 0 38 41 1 0 0 0 0 38 59 1 1 0 0 0 39 42 1 0 0 0 0 39 60 1 1 0 0 0 40 46 1 0 0 0 0 40 61 1 1 0 0 0 41 47 1 0 0 0 0 41 62 1 1 0 0 0 42 48 1 0 0 0 0 42 63 1 6 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 64 1 6 0 0 0 44 71 1 1 0 0 0 45 49 1 0 0 0 0 45 72 1 1 0 0 0 46 65 1 0 0 0 0 46 71 1 6 0 0 0 47 66 1 0 0 0 0 47 72 1 6 0 0 0 48 68 1 1 0 0 0 48 69 1 0 0 0 0 49 67 1 6 0 0 0 49 70 1 0 0 0 0 50 6 1 1 0 0 0 51 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11040408
ChEMBL	CHEMBL486480
ZINC

Physicochemical Properties

Molecular Weight:	1034.57
ALogP:	-5.9654
MLogP:	4.76
XLogP:	2.035
# Rotatable Bonds:	35
Polar Surface Area:	336.83
# H-Bond Aceptor:	21
# H-Bond Donor:	13
# Rings:	8
# Heavy Atoms:	72

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