NPASS Natural Product

Natural Product: NPC262050

Natural Product ID:	NPC262050
Common Name:	Esculeoside A
IUPAC Name:
Synonyms:
Molecular Formula:	C58H95NO29
Standard InCHIKey:	VSQBWNYALURFOT-VAAHUVDQSA-N
Standard InCHI:	InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23+,24+,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-,52+,53-,54-,55+,56+,57+,58+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@@H](C)[C@@]3(O2)NC[C@H](C[C@@H]3OC(=O)C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)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
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	25	%	20853874
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	45	%	20853874
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	52	%	20853874

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 NPC262050 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	132
0.1-0.2	1784
0.2-0.3	10470
0.3-0.4	10456
0.4-0.5	5278
0.5-0.6	2039
0.6-0.7	619
0.7-0.8	108
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8296	Intermediate Similarity	NPC287885
0.8	Intermediate Similarity	NPC147753
0.8	Intermediate Similarity	NPC150057
0.7926	Intermediate Similarity	NPC122819
0.7852	Intermediate Similarity	NPC25455
0.7852	Intermediate Similarity	NPC15249
0.7836	Intermediate Similarity	NPC309249
0.7805	Intermediate Similarity	NPC317534
0.7355	Intermediate Similarity	NPC470864
0.7355	Intermediate Similarity	NPC470865
0.7355	Intermediate Similarity	NPC98018
0.7355	Intermediate Similarity	NPC30856
0.7355	Intermediate Similarity	NPC284104
0.7355	Intermediate Similarity	NPC470863
0.7355	Intermediate Similarity	NPC475643
0.7355	Intermediate Similarity	NPC128572
0.7355	Intermediate Similarity	NPC84111
0.7355	Intermediate Similarity	NPC132080
0.7355	Intermediate Similarity	NPC160426
0.7355	Intermediate Similarity	NPC116756
0.7355	Intermediate Similarity	NPC287483
0.7355	Intermediate Similarity	NPC103616
0.7355	Intermediate Similarity	NPC470866
0.7355	Intermediate Similarity	NPC475625
0.7355	Intermediate Similarity	NPC97700
0.7355	Intermediate Similarity	NPC184617
0.7355	Intermediate Similarity	NPC232037
0.7308	Intermediate Similarity	NPC28224
0.7295	Intermediate Similarity	NPC470862
0.7295	Intermediate Similarity	NPC470591
0.7295	Intermediate Similarity	NPC83137
0.7295	Intermediate Similarity	NPC303069
0.7295	Intermediate Similarity	NPC307534
0.7295	Intermediate Similarity	NPC232611
0.7295	Intermediate Similarity	NPC476112
0.7295	Intermediate Similarity	NPC210157
0.7295	Intermediate Similarity	NPC115165
0.7295	Intermediate Similarity	NPC470861
0.7295	Intermediate Similarity	NPC51520
0.7279	Intermediate Similarity	NPC296686
0.7273	Intermediate Similarity	NPC107188
0.7273	Intermediate Similarity	NPC206003
0.7273	Intermediate Similarity	NPC473610
0.7273	Intermediate Similarity	NPC475351
0.7273	Intermediate Similarity	NPC6295
0.7273	Intermediate Similarity	NPC155985
0.7273	Intermediate Similarity	NPC211354
0.7273	Intermediate Similarity	NPC107962
0.7273	Intermediate Similarity	NPC473727
0.7273	Intermediate Similarity	NPC19400
0.7258	Intermediate Similarity	NPC475574
0.7246	Intermediate Similarity	NPC476497
0.7236	Intermediate Similarity	NPC473518
0.7236	Intermediate Similarity	NPC291548
0.7213	Intermediate Similarity	NPC195297
0.7213	Intermediate Similarity	NPC473601
0.7197	Intermediate Similarity	NPC476955
0.7194	Intermediate Similarity	NPC476967
0.719	Intermediate Similarity	NPC217205
0.719	Intermediate Similarity	NPC291203
0.719	Intermediate Similarity	NPC264101
0.719	Intermediate Similarity	NPC471464
0.7174	Intermediate Similarity	NPC476501
0.7154	Intermediate Similarity	NPC274200
0.7143	Intermediate Similarity	NPC221196
0.7143	Intermediate Similarity	NPC39485
0.7133	Intermediate Similarity	NPC297058
0.712	Intermediate Similarity	NPC472081
0.712	Intermediate Similarity	NPC108227
0.712	Intermediate Similarity	NPC476512
0.7107	Intermediate Similarity	NPC141769
0.7107	Intermediate Similarity	NPC477451
0.7107	Intermediate Similarity	NPC48339
0.7107	Intermediate Similarity	NPC477547
0.7107	Intermediate Similarity	NPC250393
0.7107	Intermediate Similarity	NPC249204
0.7107	Intermediate Similarity	NPC234352
0.7107	Intermediate Similarity	NPC325828
0.7107	Intermediate Similarity	NPC297348
0.7107	Intermediate Similarity	NPC177834
0.7073	Intermediate Similarity	NPC296936
0.7073	Intermediate Similarity	NPC237071
0.7073	Intermediate Similarity	NPC304011
0.7073	Intermediate Similarity	NPC139271
0.7073	Intermediate Similarity	NPC203434
0.7073	Intermediate Similarity	NPC121453
0.7073	Intermediate Similarity	NPC238796
0.7068	Intermediate Similarity	NPC476502
0.7063	Intermediate Similarity	NPC310138
0.7063	Intermediate Similarity	NPC470029
0.7063	Intermediate Similarity	NPC114700
0.7063	Intermediate Similarity	NPC134967
0.7049	Intermediate Similarity	NPC294686
0.7049	Intermediate Similarity	NPC253268
0.7049	Intermediate Similarity	NPC174024
0.7049	Intermediate Similarity	NPC473851
0.7049	Intermediate Similarity	NPC222731
0.7049	Intermediate Similarity	NPC131693
0.7049	Intermediate Similarity	NPC312678
0.7049	Intermediate Similarity	NPC291547
0.7049	Intermediate Similarity	NPC475436
0.7049	Intermediate Similarity	NPC179859
0.7008	Intermediate Similarity	NPC476837
0.7008	Intermediate Similarity	NPC139181
0.7008	Intermediate Similarity	NPC97260
0.7	Intermediate Similarity	NPC92297
0.7	Intermediate Similarity	NPC473817
0.7	Intermediate Similarity	NPC220836
0.7	Intermediate Similarity	NPC233433
0.7	Intermediate Similarity	NPC94086
0.7	Intermediate Similarity	NPC273002
0.6992	Remote Similarity	NPC474399
0.6984	Remote Similarity	NPC476839
0.6984	Remote Similarity	NPC476838
0.6967	Remote Similarity	NPC137004
0.6967	Remote Similarity	NPC149400
0.6967	Remote Similarity	NPC172838
0.6967	Remote Similarity	NPC88962
0.6967	Remote Similarity	NPC144790
0.6923	Remote Similarity	NPC92890
0.6923	Remote Similarity	NPC202898
0.6923	Remote Similarity	NPC475319
0.6911	Remote Similarity	NPC305418
0.6911	Remote Similarity	NPC473774
0.6911	Remote Similarity	NPC252253
0.6911	Remote Similarity	NPC45959
0.6911	Remote Similarity	NPC24960
0.6905	Remote Similarity	NPC471426
0.6905	Remote Similarity	NPC471427
0.6905	Remote Similarity	NPC471428
0.688	Remote Similarity	NPC477223
0.688	Remote Similarity	NPC477222
0.6857	Remote Similarity	NPC48886
0.6857	Remote Similarity	NPC94881
0.6857	Remote Similarity	NPC265275
0.6855	Remote Similarity	NPC57964
0.6855	Remote Similarity	NPC94582
0.6846	Remote Similarity	NPC475152
0.6846	Remote Similarity	NPC475584
0.6846	Remote Similarity	NPC475394
0.6825	Remote Similarity	NPC471374
0.6825	Remote Similarity	NPC471375
0.6825	Remote Similarity	NPC209798
0.6803	Remote Similarity	NPC65550
0.6803	Remote Similarity	NPC473542
0.68	Remote Similarity	NPC142264
0.68	Remote Similarity	NPC475892
0.68	Remote Similarity	NPC476510
0.6797	Remote Similarity	NPC310031
0.6797	Remote Similarity	NPC80191
0.6772	Remote Similarity	NPC51579
0.6772	Remote Similarity	NPC470030
0.6769	Remote Similarity	NPC215408
0.6767	Remote Similarity	NPC246399
0.6767	Remote Similarity	NPC34977
0.6759	Remote Similarity	NPC477072
0.6757	Remote Similarity	NPC265908
0.6748	Remote Similarity	NPC229801
0.6748	Remote Similarity	NPC307167
0.6748	Remote Similarity	NPC149966
0.6748	Remote Similarity	NPC204881
0.6748	Remote Similarity	NPC473830
0.6748	Remote Similarity	NPC210759
0.6748	Remote Similarity	NPC5632
0.6746	Remote Similarity	NPC470028
0.6746	Remote Similarity	NPC233649
0.6746	Remote Similarity	NPC475207
0.6741	Remote Similarity	NPC477808
0.6739	Remote Similarity	NPC96080
0.6739	Remote Similarity	NPC208118
0.6739	Remote Similarity	NPC99905
0.6715	Remote Similarity	NPC475887
0.6712	Remote Similarity	NPC235772
0.6712	Remote Similarity	NPC280941
0.6711	Remote Similarity	NPC172365
0.6711	Remote Similarity	NPC82931
0.6711	Remote Similarity	NPC210729
0.6694	Remote Similarity	NPC311246
0.6694	Remote Similarity	NPC473726
0.6694	Remote Similarity	NPC167644
0.6693	Remote Similarity	NPC473616
0.6692	Remote Similarity	NPC469827
0.6692	Remote Similarity	NPC470867
0.6667	Remote Similarity	NPC49032
0.6667	Remote Similarity	NPC51172
0.6667	Remote Similarity	NPC162910
0.6667	Remote Similarity	NPC125324
0.6667	Remote Similarity	NPC476503
0.6667	Remote Similarity	NPC156377
0.6644	Remote Similarity	NPC302276
0.6642	Remote Similarity	NPC179429
0.6642	Remote Similarity	NPC469824
0.6642	Remote Similarity	NPC477807
0.6641	Remote Similarity	NPC20028
0.664	Remote Similarity	NPC191915
0.664	Remote Similarity	NPC151214
0.664	Remote Similarity	NPC3538
0.664	Remote Similarity	NPC477224
0.664	Remote Similarity	NPC309866
0.664	Remote Similarity	NPC113500

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC262050 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	91
0.1-0.2	1308
0.2-0.3	4636
0.3-0.4	2408
0.4-0.5	521
0.5-0.6	148
0.6-0.7	42
0.7-0.8	6
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
0.8	Intermediate Similarity	NPD8450	Suspended
0.7926	Intermediate Similarity	NPD8449	Approved
0.7239	Intermediate Similarity	NPD8347	Approved
0.7239	Intermediate Similarity	NPD8346	Approved
0.7239	Intermediate Similarity	NPD8345	Approved
0.7131	Intermediate Similarity	NPD7991	Discontinued
0.7107	Intermediate Similarity	NPD8171	Discontinued
0.694	Remote Similarity	NPD6940	Discontinued
0.6846	Remote Similarity	NPD7646	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6794	Remote Similarity	NPD8174	Phase 2
0.6615	Remote Similarity	NPD7987	Approved
0.6615	Remote Similarity	NPD7986	Approved
0.6615	Remote Similarity	NPD7911	Approved
0.6615	Remote Similarity	NPD7912	Approved
0.6569	Remote Similarity	NPD7755	Approved
0.6569	Remote Similarity	NPD7754	Approved
0.6567	Remote Similarity	NPD8087	Discontinued
0.6515	Remote Similarity	NPD8040	Discontinued
0.6466	Remote Similarity	NPD7990	Approved
0.6466	Remote Similarity	NPD7989	Approved
0.6434	Remote Similarity	NPD577	Phase 3
0.6434	Remote Similarity	NPD591	Approved
0.6343	Remote Similarity	NPD8307	Discontinued
0.6343	Remote Similarity	NPD8140	Approved
0.6304	Remote Similarity	NPD8133	Approved
0.6268	Remote Similarity	NPD8377	Approved
0.6268	Remote Similarity	NPD8294	Approved
0.6241	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD8077	Approved
0.6232	Remote Similarity	NPD8078	Approved
0.6224	Remote Similarity	NPD8378	Approved
0.6224	Remote Similarity	NPD8335	Approved
0.6224	Remote Similarity	NPD8379	Approved
0.6224	Remote Similarity	NPD8296	Approved
0.6224	Remote Similarity	NPD8380	Approved
0.621	Remote Similarity	NPD8308	Discontinued
0.6136	Remote Similarity	NPD4836	Approved
0.6136	Remote Similarity	NPD4837	Approved
0.6136	Remote Similarity	NPD4835	Approved
0.6136	Remote Similarity	NPD4838	Approved
0.6116	Remote Similarity	NPD6928	Phase 2
0.6111	Remote Similarity	NPD8033	Approved
0.6107	Remote Similarity	NPD7919	Phase 3
0.6107	Remote Similarity	NPD7920	Phase 3
0.6061	Remote Similarity	NPD8088	Phase 1
0.6029	Remote Similarity	NPD8393	Approved
0.6	Remote Similarity	NPD8275	Approved
0.6	Remote Similarity	NPD8276	Approved
0.5985	Remote Similarity	NPD4282	Approved
0.5938	Remote Similarity	NPD7625	Phase 1
0.5926	Remote Similarity	NPD8082	Approved
0.5926	Remote Similarity	NPD8139	Approved
0.5926	Remote Similarity	NPD8084	Approved
0.5926	Remote Similarity	NPD8086	Approved
0.5926	Remote Similarity	NPD8083	Approved
0.5926	Remote Similarity	NPD8138	Approved
0.5926	Remote Similarity	NPD8085	Approved
0.5912	Remote Similarity	NPD6920	Discontinued
0.5903	Remote Similarity	NPD7328	Approved
0.5903	Remote Similarity	NPD7327	Approved
0.5887	Remote Similarity	NPD6430	Approved
0.5887	Remote Similarity	NPD6429	Approved
0.5862	Remote Similarity	NPD7516	Approved
0.5839	Remote Similarity	NPD8081	Approved
0.5797	Remote Similarity	NPD5376	Approved
0.5778	Remote Similarity	NPD8418	Phase 2
0.5762	Remote Similarity	NPD8336	Approved
0.5762	Remote Similarity	NPD8337	Approved
0.5745	Remote Similarity	NPD4833	Approved
0.5745	Remote Similarity	NPD35	Approved
0.5734	Remote Similarity	NPD8298	Phase 2
0.5725	Remote Similarity	NPD2700	Approved
0.5714	Remote Similarity	NPD6415	Discontinued
0.5704	Remote Similarity	NPD2690	Discontinued
0.5674	Remote Similarity	NPD8306	Approved
0.5674	Remote Similarity	NPD8305	Approved
0.5635	Remote Similarity	NPD883	Phase 2
0.5635	Remote Similarity	NPD882	Phase 2
0.5629	Remote Similarity	NPD7507	Approved
0.5616	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD3710	Phase 2

Structure

CID262050 OpenBabel06191716062D 88 98 0 0 1 0 0 0 0 0999 V2000 1.5161 5.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 2.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 3.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 -0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 7.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 0.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 8.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 11.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 9.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 5.8447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6313 5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 8.4903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6278 1.3522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4467 -0.3703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8143 3.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2265 2.3703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4076 4.0929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9332 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0712 5.6755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1313 11.9544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3904 2.9362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8476 -0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1313 6.7582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2051 5.1755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0856 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6313 12.8204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3904 3.9149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6952 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6313 12.8204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5428 4.4043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5428 1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2380 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1313 11.9544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6952 3.9149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3904 0.9787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6952 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8476 1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6313 11.0883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2380 1.4681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3904 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6952 2.9362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6333 1.4568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4131 4.1974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1313 6.7582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3687 7.6242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 12.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 5.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 -0.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 13.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 4.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 13.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 5.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 11.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 4.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 10.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 5.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 11.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 2.4468 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 -2.5428 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 6.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 0 0 0 0 11 23 1 0 0 0 0 11 35 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 28 1 0 0 0 0 14 23 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 19 77 1 0 0 0 0 20 29 1 0 0 0 0 20 78 1 0 0 0 0 21 36 1 0 0 0 0 21 58 1 6 0 0 0 22 64 2 0 0 0 0 22 79 1 0 0 0 0 23 19 1 1 0 0 0 24 56 1 6 0 0 0 25 80 1 6 0 0 0 26 6 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 56 1 6 0 0 0 28 57 1 6 0 0 0 29 37 1 0 0 0 0 29 65 1 1 0 0 0 30 13 1 6 0 0 0 30 36 1 0 0 0 0 30 88 1 0 0 0 0 31 15 1 1 0 0 0 31 38 1 0 0 0 0 31 81 1 0 0 0 0 32 16 1 1 0 0 0 32 39 1 0 0 0 0 32 82 1 0 0 0 0 33 17 1 1 0 0 0 33 40 1 0 0 0 0 33 83 1 0 0 0 0 34 18 1 1 0 0 0 34 48 1 0 0 0 0 34 84 1 0 0 0 0 35 58 1 6 0 0 0 35 79 1 0 0 0 0 36 57 1 6 0 0 0 37 44 1 0 0 0 0 37 66 1 6 0 0 0 38 41 1 0 0 0 0 38 67 1 6 0 0 0 39 42 1 0 0 0 0 39 68 1 6 0 0 0 40 49 1 0 0 0 0 40 69 1 6 0 0 0 41 45 1 0 0 0 0 41 70 1 1 0 0 0 42 46 1 0 0 0 0 42 71 1 1 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 43 72 1 1 0 0 0 44 52 1 0 0 0 0 44 73 1 1 0 0 0 45 51 1 0 0 0 0 45 74 1 6 0 0 0 46 54 1 0 0 0 0 46 75 1 6 0 0 0 47 53 1 0 0 0 0 47 76 1 6 0 0 0 48 85 1 1 0 0 0 49 50 1 0 0 0 0 49 86 1 1 0 0 0 50 55 1 0 0 0 0 50 87 1 6 0 0 0 51 77 1 1 0 0 0 51 81 1 0 0 0 0 52 78 1 0 0 0 0 52 86 1 6 0 0 0 53 80 1 1 0 0 0 53 84 1 0 0 0 0 54 82 1 0 0 0 0 54 87 1 6 0 0 0 55 83 1 0 0 0 0 55 85 1 1 0 0 0 56 3 1 6 0 0 0 57 4 1 6 0 0 0 58 59 1 1 0 0 0 58 88 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	52942032
ChEMBL	CHEMBL1269162
ZINC

Physicochemical Properties

Molecular Weight:	1269.60
ALogP:	-8.8811
MLogP:	4.54
XLogP:	-1.325
# Rotatable Bonds:	37
Polar Surface Area:	463.54
# H-Bond Aceptor:	30
# H-Bond Donor:	17
# Rings:	11
# Heavy Atoms:	88

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