NPASS Natural Product

Natural Product: NPC314293

Natural Product ID:	NPC314293
Common Name:	Clethramycin
IUPAC Name:	(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-(diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
Synonyms:	Clethramycin
Molecular Formula:	C63H99N3O18S
Standard InCHIKey:	OQRILZSNZMAVTK-MZAOIEPISA-N
Standard InCHI:	InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+
Canonical SMILES:	OC(CC(CC(=O)C(C(OS(=O)(=O)O)C/C=C/C=C/C=C/C=C/C=C/C=C/C(C(C(C(/C=C/CC/C=C/C=C/C=C(/C(=O)O)C)C)O)C)O)C)O)/C=C/CC(CC(CC(/C=C/CC(CC(/C=C/CC(CC(CCCNC(=N)N)O)O)O)O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13391.63	Streptomyces hygroscopicus tp-a0623	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO10997.1	Streptomyces mediocidicus atcc 23936	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO9685.5	Streptomyces violaceusniger dsm 4137	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
MIC	14

Activity Type	# Activity
Organism	14

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	4	ug/ml	17315962
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	16	ug/ml	17315962
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	16	ug/ml	17315962
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	=	8	ug/ml	17315962
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	2	ug/ml	17315962
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	>	128	ug/ml	17315962
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	4	ug/ml	17315962
NPT3153	Organism	Kluyveromyces marxianus	Kluyveromyces marxianus	MIC	=	2	ug/ml	17315962
NPT820	Organism	Clavispora lusitaniae	Clavispora lusitaniae	MIC	=	4	ug/ml	17315962
NPT3613	Organism	Candida rugosa	Candida rugosa	MIC	=	4	ug/ml	17315962

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 NPC314293 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	62
0.1-0.2	380
0.2-0.3	2314
0.3-0.4	14356
0.4-0.5	11177
0.5-0.6	2521
0.6-0.7	74
0.7-0.8	2
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8829	High Similarity	NPC315531
0.8596	High Similarity	NPC477997
0.8378	Intermediate Similarity	NPC316250
0.768	Intermediate Similarity	NPC314482
0.7069	Intermediate Similarity	NPC5418
0.6949	Remote Similarity	NPC165332
0.6949	Remote Similarity	NPC180722
0.6949	Remote Similarity	NPC195645
0.6905	Remote Similarity	NPC21713
0.6905	Remote Similarity	NPC475608
0.6769	Remote Similarity	NPC475642
0.6696	Remote Similarity	NPC477959
0.6691	Remote Similarity	NPC314361
0.6615	Remote Similarity	NPC471645
0.6589	Remote Similarity	NPC469865
0.6567	Remote Similarity	NPC475383
0.6567	Remote Similarity	NPC156379
0.6552	Remote Similarity	NPC86005
0.6541	Remote Similarity	NPC241050
0.6525	Remote Similarity	NPC313670
0.6508	Remote Similarity	NPC471259
0.6471	Remote Similarity	NPC315783
0.6449	Remote Similarity	NPC473249
0.6418	Remote Similarity	NPC313802
0.6418	Remote Similarity	NPC477515
0.6418	Remote Similarity	NPC67917
0.6418	Remote Similarity	NPC314268
0.6393	Remote Similarity	NPC471257
0.6391	Remote Similarity	NPC316325
0.6391	Remote Similarity	NPC6531
0.6357	Remote Similarity	NPC473578
0.635	Remote Similarity	NPC314629
0.6328	Remote Similarity	NPC251330
0.6316	Remote Similarity	NPC30196
0.6279	Remote Similarity	NPC475150
0.627	Remote Similarity	NPC471258
0.6269	Remote Similarity	NPC477121
0.625	Remote Similarity	NPC472615
0.6241	Remote Similarity	NPC315387
0.6241	Remote Similarity	NPC316205
0.6231	Remote Similarity	NPC133729
0.6212	Remote Similarity	NPC1111
0.6212	Remote Similarity	NPC261750
0.621	Remote Similarity	NPC476344
0.6186	Remote Similarity	NPC315395
0.6186	Remote Similarity	NPC316426
0.6179	Remote Similarity	NPC150041
0.6176	Remote Similarity	NPC471261
0.6174	Remote Similarity	NPC315731
0.6172	Remote Similarity	NPC472616
0.617	Remote Similarity	NPC477793
0.617	Remote Similarity	NPC329919
0.616	Remote Similarity	NPC161855
0.6143	Remote Similarity	NPC471263
0.6136	Remote Similarity	NPC147238
0.6129	Remote Similarity	NPC473291
0.6124	Remote Similarity	NPC271269
0.609	Remote Similarity	NPC60432
0.6087	Remote Similarity	NPC315915
0.608	Remote Similarity	NPC475438
0.6071	Remote Similarity	NPC313342
0.6071	Remote Similarity	NPC313333
0.6071	Remote Similarity	NPC314451
0.6071	Remote Similarity	NPC314512
0.6068	Remote Similarity	NPC16488
0.6066	Remote Similarity	NPC314500
0.605	Remote Similarity	NPC164393
0.6042	Remote Similarity	NPC261730
0.6042	Remote Similarity	NPC316401
0.6034	Remote Similarity	NPC184208
0.6034	Remote Similarity	NPC8538
0.6031	Remote Similarity	NPC307903
0.6031	Remote Similarity	NPC193765
0.6031	Remote Similarity	NPC140251
0.6016	Remote Similarity	NPC72401
0.6016	Remote Similarity	NPC325339
0.6	Remote Similarity	NPC316133
0.6	Remote Similarity	NPC154601
0.6	Remote Similarity	NPC318445
0.5986	Remote Similarity	NPC314282
0.5985	Remote Similarity	NPC156336
0.5985	Remote Similarity	NPC200412
0.5985	Remote Similarity	NPC120599
0.5984	Remote Similarity	NPC473224
0.597	Remote Similarity	NPC275100
0.597	Remote Similarity	NPC474497
0.5969	Remote Similarity	NPC472755
0.5969	Remote Similarity	NPC474563
0.5952	Remote Similarity	NPC40812
0.5942	Remote Similarity	NPC35037
0.594	Remote Similarity	NPC476290
0.5935	Remote Similarity	NPC142838
0.5929	Remote Similarity	NPC471262
0.5924	Remote Similarity	NPC300443
0.5923	Remote Similarity	NPC477000
0.5923	Remote Similarity	NPC477001
0.5921	Remote Similarity	NPC142761
0.592	Remote Similarity	NPC314009
0.592	Remote Similarity	NPC54905
0.5918	Remote Similarity	NPC471256
0.5917	Remote Similarity	NPC122502
0.5913	Remote Similarity	NPC192006
0.5912	Remote Similarity	NPC27413
0.5912	Remote Similarity	NPC271621
0.5912	Remote Similarity	NPC59751
0.5906	Remote Similarity	NPC308567
0.5906	Remote Similarity	NPC261377
0.5906	Remote Similarity	NPC255592
0.5906	Remote Similarity	NPC234542
0.5902	Remote Similarity	NPC256902
0.5902	Remote Similarity	NPC118193
0.5902	Remote Similarity	NPC304455
0.5899	Remote Similarity	NPC477140
0.5899	Remote Similarity	NPC477143
0.5891	Remote Similarity	NPC472754
0.5891	Remote Similarity	NPC473596
0.5887	Remote Similarity	NPC109406
0.5887	Remote Similarity	NPC159092
0.5887	Remote Similarity	NPC476049
0.5882	Remote Similarity	NPC50694
0.5878	Remote Similarity	NPC476740
0.5878	Remote Similarity	NPC236644
0.5878	Remote Similarity	NPC476738
0.5873	Remote Similarity	NPC475503
0.5873	Remote Similarity	NPC175614
0.587	Remote Similarity	NPC296361
0.5868	Remote Similarity	NPC471738
0.5865	Remote Similarity	NPC298484
0.5854	Remote Similarity	NPC71533
0.5854	Remote Similarity	NPC106510
0.5852	Remote Similarity	NPC476269
0.5852	Remote Similarity	NPC66108
0.5846	Remote Similarity	NPC471260
0.5846	Remote Similarity	NPC475367
0.5846	Remote Similarity	NPC474581
0.5846	Remote Similarity	NPC473816
0.5846	Remote Similarity	NPC55336
0.5845	Remote Similarity	NPC469494
0.5844	Remote Similarity	NPC316249
0.5844	Remote Similarity	NPC477519
0.5833	Remote Similarity	NPC242233
0.5833	Remote Similarity	NPC137033
0.5833	Remote Similarity	NPC261380
0.5833	Remote Similarity	NPC315426
0.5822	Remote Similarity	NPC120335
0.5821	Remote Similarity	NPC196073
0.5821	Remote Similarity	NPC195435
0.582	Remote Similarity	NPC201046
0.5814	Remote Similarity	NPC472753
0.5814	Remote Similarity	NPC469851
0.5806	Remote Similarity	NPC206679
0.5806	Remote Similarity	NPC476075
0.5806	Remote Similarity	NPC300312
0.5806	Remote Similarity	NPC261607
0.5806	Remote Similarity	NPC471324
0.5806	Remote Similarity	NPC111114
0.5806	Remote Similarity	NPC476084
0.5806	Remote Similarity	NPC114172
0.5804	Remote Similarity	NPC309525
0.5802	Remote Similarity	NPC74035
0.5798	Remote Similarity	NPC69469
0.5797	Remote Similarity	NPC201968
0.5794	Remote Similarity	NPC471142
0.5794	Remote Similarity	NPC36954
0.5794	Remote Similarity	NPC272050
0.5794	Remote Similarity	NPC300710
0.5789	Remote Similarity	NPC473807
0.5789	Remote Similarity	NPC122471
0.5785	Remote Similarity	NPC258824
0.5783	Remote Similarity	NPC63040
0.5781	Remote Similarity	NPC83895
0.5781	Remote Similarity	NPC187761
0.5781	Remote Similarity	NPC132931
0.5781	Remote Similarity	NPC141191
0.5781	Remote Similarity	NPC475653
0.5772	Remote Similarity	NPC295312
0.5772	Remote Similarity	NPC212598
0.5769	Remote Similarity	NPC149371
0.576	Remote Similarity	NPC162205
0.576	Remote Similarity	NPC295204
0.576	Remote Similarity	NPC273579
0.576	Remote Similarity	NPC288240
0.5758	Remote Similarity	NPC210377
0.5758	Remote Similarity	NPC469852
0.5758	Remote Similarity	NPC5719
0.5758	Remote Similarity	NPC217804
0.5758	Remote Similarity	NPC473252
0.5758	Remote Similarity	NPC22883
0.575	Remote Similarity	NPC219966
0.5748	Remote Similarity	NPC255410
0.5748	Remote Similarity	NPC476315
0.5748	Remote Similarity	NPC230800
0.5745	Remote Similarity	NPC469515
0.5739	Remote Similarity	NPC469880
0.5738	Remote Similarity	NPC199382
0.5736	Remote Similarity	NPC316730
0.5736	Remote Similarity	NPC288876
0.5736	Remote Similarity	NPC475053
0.5735	Remote Similarity	NPC76660
0.5735	Remote Similarity	NPC276995

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314293 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	62
0.1-0.2	236
0.2-0.3	2160
0.3-0.4	4657
0.4-0.5	1830
0.5-0.6	194
0.6-0.7	22
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6949	Remote Similarity	NPD7839	Suspended
0.6519	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD7623	Phase 3
0.6471	Remote Similarity	NPD7983	Approved
0.6471	Remote Similarity	NPD7829	Approved
0.6471	Remote Similarity	NPD7830	Approved
0.6449	Remote Similarity	NPD7747	Phase 1
0.6449	Remote Similarity	NPD7746	Phase 1
0.6444	Remote Similarity	NPD8444	Approved
0.6444	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD7500	Approved
0.6222	Remote Similarity	NPD7641	Discontinued
0.6148	Remote Similarity	NPD5778	Approved
0.6148	Remote Similarity	NPD5779	Approved
0.6143	Remote Similarity	NPD8273	Phase 1
0.6143	Remote Similarity	NPD4816	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD8342	Approved
0.6071	Remote Similarity	NPD8299	Approved
0.6071	Remote Similarity	NPD8340	Approved
0.6071	Remote Similarity	NPD8341	Approved
0.6	Remote Similarity	NPD7642	Approved
0.5986	Remote Similarity	NPD8448	Approved
0.5972	Remote Similarity	NPD8391	Approved
0.5972	Remote Similarity	NPD8390	Approved
0.5972	Remote Similarity	NPD8392	Approved
0.5966	Remote Similarity	NPD5363	Approved
0.5915	Remote Similarity	NPD8451	Approved
0.5899	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD7838	Discovery
0.5821	Remote Similarity	NPD6421	Discontinued
0.5785	Remote Similarity	NPD5786	Approved
0.5776	Remote Similarity	NPD3732	Approved
0.5753	Remote Similarity	NPD6914	Discontinued
0.5726	Remote Similarity	NPD5785	Approved
0.5714	Remote Similarity	NPD4269	Approved
0.5714	Remote Similarity	NPD4270	Approved
0.5659	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5645	Remote Similarity	NPD6101	Approved
0.5645	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD869	Approved
0.56	Remote Similarity	NPD6698	Approved
0.56	Remote Similarity	NPD46	Approved
0.56	Remote Similarity	NPD8415	Approved

Structure

CID314293 OpenBabel06191716122D 85 84 0 0 1 0 0 0 0 0999 V2000 15.0000 8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 7.7942 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0000 6.9282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -13.5000 2.5981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -12.0000 1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -16.5000 4.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.0000 3.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -18.0000 3.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.5000 4.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.0000 6.9282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.5000 7.7942 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5000 4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 8.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 27 2 0 0 0 0 20 28 1 0 0 0 0 21 36 2 0 0 0 0 22 37 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 2 0 0 0 0 25 33 1 0 0 0 0 25 34 2 0 0 0 0 26 35 1 0 0 0 0 26 38 1 0 0 0 0 27 45 1 0 0 0 0 28 46 2 0 0 0 0 29 49 1 0 0 0 0 30 51 1 0 0 0 0 31 50 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 58 1 0 0 0 0 37 60 1 0 0 0 0 38 66 1 0 0 0 0 39 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 40 55 1 0 0 0 0 41 52 1 0 0 0 0 41 56 1 0 0 0 0 42 53 1 0 0 0 0 42 56 1 0 0 0 0 43 54 1 0 0 0 0 43 57 1 0 0 0 0 44 57 1 0 0 0 0 44 59 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 47 59 1 0 0 0 0 47 60 1 0 0 0 0 48 58 1 0 0 0 0 48 61 1 0 0 0 0 49 67 1 0 0 0 0 50 68 1 0 0 0 0 51 69 1 0 0 0 0 52 70 1 0 0 0 0 53 71 1 0 0 0 0 54 72 1 0 0 0 0 55 73 1 0 0 0 0 56 74 1 0 0 0 0 57 75 1 0 0 0 0 58 76 1 0 0 0 0 59 77 2 0 0 0 0 60 84 1 0 0 0 0 61 78 1 0 0 0 0 62 79 2 0 0 0 0 62 80 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 81 85 1 0 0 0 0 82 85 2 0 0 0 0 83 85 2 0 0 0 0 84 85 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11094420
ChEMBL	CHEMBL374857
ZINC

Physicochemical Properties

Molecular Weight:	1217.66
ALogP:	-0.4969
MLogP:	5.97
XLogP:	3.656
# Rotatable Bonds:	66
Polar Surface Area:	410.78
# H-Bond Aceptor:	21
# H-Bond Donor:	16
# Rings:	0
# Heavy Atoms:	85

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