Natural Product: NPC56298

Natural Product ID:  NPC56298
Common Name:   2-[4,6-Diamino-3-[3-Amino-6-[1-(Methylamino)Ethyl]Oxan-2-Yl]Oxy-2-Hydroxycyclohexyl]Oxy-5-Methyl-4-(Methylamino)Oxane-3,5-Diol
IUPAC Name:   2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Synonyms:  
Molecular Formula:   C21H43N5O7
Standard InCHIKey:  CEAZRRDELHUEMR-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3
Canonical SMILES:  CNC(C1CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N)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
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 14950.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9432.9 nM 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 NPC56298 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC471628
0.9167 High Similarity NPC315036
0.8602 High Similarity NPC43850
0.8602 High Similarity NPC477060
0.8602 High Similarity NPC314007
0.8602 High Similarity NPC123746
0.8602 High Similarity NPC314408
0.8421 Intermediate Similarity NPC195969
0.8421 Intermediate Similarity NPC176381
0.8318 Intermediate Similarity NPC241597
0.8261 Intermediate Similarity NPC263058
0.8211 Intermediate Similarity NPC214376
0.8208 Intermediate Similarity NPC121479
0.8208 Intermediate Similarity NPC57436
0.8182 Intermediate Similarity NPC330590
0.8163 Intermediate Similarity NPC315334
0.8152 Intermediate Similarity NPC315969
0.8105 Intermediate Similarity NPC313552
0.7981 Intermediate Similarity NPC221148
0.7732 Intermediate Similarity NPC306838
0.7653 Intermediate Similarity NPC470282
0.7579 Intermediate Similarity NPC271772
0.7579 Intermediate Similarity NPC36927
0.7553 Intermediate Similarity NPC318258
0.7436 Intermediate Similarity NPC94319
0.7368 Intermediate Similarity NPC70574
0.732 Intermediate Similarity NPC165119
0.7292 Intermediate Similarity NPC471420
0.7263 Intermediate Similarity NPC98750
0.7083 Intermediate Similarity NPC150557
0.7059 Intermediate Similarity NPC470284
0.701 Intermediate Similarity NPC100204
0.701 Intermediate Similarity NPC83248
0.7 Intermediate Similarity NPC20035
0.6907 Remote Similarity NPC316807
0.6748 Remote Similarity NPC75839
0.6748 Remote Similarity NPC68327
0.6729 Remote Similarity NPC470283
0.6721 Remote Similarity NPC139857
0.6667 Remote Similarity NPC317534
0.663 Remote Similarity NPC291650
0.663 Remote Similarity NPC322801
0.663 Remote Similarity NPC129100
0.6542 Remote Similarity NPC328646
0.6542 Remote Similarity NPC270005
0.6542 Remote Similarity NPC208537
0.6526 Remote Similarity NPC476696
0.6526 Remote Similarity NPC476694
0.6526 Remote Similarity NPC476695
0.6525 Remote Similarity NPC314306
0.6505 Remote Similarity NPC476523
0.6505 Remote Similarity NPC192025
0.6505 Remote Similarity NPC253975
0.6505 Remote Similarity NPC125253
0.65 Remote Similarity NPC313813
0.6442 Remote Similarity NPC83839
0.6364 Remote Similarity NPC313762
0.6316 Remote Similarity NPC268922
0.6263 Remote Similarity NPC244539
0.625 Remote Similarity NPC327486
0.625 Remote Similarity NPC223174
0.625 Remote Similarity NPC327753
0.6239 Remote Similarity NPC59589
0.6211 Remote Similarity NPC471418
0.6174 Remote Similarity NPC227622
0.617 Remote Similarity NPC286851
0.617 Remote Similarity NPC303798
0.6139 Remote Similarity NPC314968
0.6139 Remote Similarity NPC314772
0.6136 Remote Similarity NPC262050
0.6122 Remote Similarity NPC474468
0.6087 Remote Similarity NPC42320
0.6087 Remote Similarity NPC188453
0.6082 Remote Similarity NPC475694
0.6082 Remote Similarity NPC473710
0.6068 Remote Similarity NPC189854
0.6068 Remote Similarity NPC92874
0.6068 Remote Similarity NPC166242
0.6068 Remote Similarity NPC62845
0.6068 Remote Similarity NPC322449
0.6064 Remote Similarity NPC471892
0.6064 Remote Similarity NPC223386
0.6064 Remote Similarity NPC471780
0.6064 Remote Similarity NPC75435
0.6064 Remote Similarity NPC142290
0.6064 Remote Similarity NPC198341
0.6031 Remote Similarity NPC476967
0.602 Remote Similarity NPC285014
0.602 Remote Similarity NPC137554
0.602 Remote Similarity NPC28959
0.602 Remote Similarity NPC299603
0.602 Remote Similarity NPC255535
0.6017 Remote Similarity NPC10897
0.6017 Remote Similarity NPC325900
0.6 Remote Similarity NPC297058
0.6 Remote Similarity NPC315980
0.5983 Remote Similarity NPC314398
0.5983 Remote Similarity NPC239705
0.5983 Remote Similarity NPC314413
0.5983 Remote Similarity NPC55336
0.5966 Remote Similarity NPC137453
0.5966 Remote Similarity NPC315426
0.5882 Remote Similarity NPC475918
0.5877 Remote Similarity NPC313821
0.5862 Remote Similarity NPC206711
0.5862 Remote Similarity NPC255175
0.5862 Remote Similarity NPC271207
0.5862 Remote Similarity NPC225978
0.5851 Remote Similarity NPC218150
0.5851 Remote Similarity NPC69669
0.5851 Remote Similarity NPC306462
0.5851 Remote Similarity NPC2432
0.5851 Remote Similarity NPC150680
0.5851 Remote Similarity NPC22774
0.5846 Remote Similarity NPC296686
0.5833 Remote Similarity NPC77191
0.5833 Remote Similarity NPC69798
0.5833 Remote Similarity NPC116377
0.5833 Remote Similarity NPC101746
0.5833 Remote Similarity NPC319537
0.5833 Remote Similarity NPC473952
0.5833 Remote Similarity NPC313272
0.5794 Remote Similarity NPC221196
0.5794 Remote Similarity NPC39485
0.5789 Remote Similarity NPC163134
0.5789 Remote Similarity NPC471419
0.5784 Remote Similarity NPC477002
0.5776 Remote Similarity NPC315170
0.5773 Remote Similarity NPC477751
0.5773 Remote Similarity NPC477752
0.5773 Remote Similarity NPC477756
0.5773 Remote Similarity NPC477764
0.5755 Remote Similarity NPC81006
0.5739 Remote Similarity NPC189629
0.5729 Remote Similarity NPC474928
0.5714 Remote Similarity NPC477760
0.5714 Remote Similarity NPC477761
0.5714 Remote Similarity NPC477758
0.5714 Remote Similarity NPC477759
0.5714 Remote Similarity NPC477754
0.5701 Remote Similarity NPC93630
0.5684 Remote Similarity NPC17455
0.5664 Remote Similarity NPC475603
0.5664 Remote Similarity NPC61894
0.5659 Remote Similarity NPC96080
0.5659 Remote Similarity NPC208118
0.5659 Remote Similarity NPC99905
0.563 Remote Similarity NPC477198
0.5625 Remote Similarity NPC475887
0.5607 Remote Similarity NPC149908
0.5607 Remote Similarity NPC31313
0.5607 Remote Similarity NPC288415
0.5607 Remote Similarity NPC45906

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC56298 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD4836 Approved
1.0 High Similarity NPD4838 Approved
1.0 High Similarity NPD4837 Approved
1.0 High Similarity NPD4835 Approved
0.9783 High Similarity NPD4282 Approved
0.9091 High Similarity NPD5376 Approved
0.8602 High Similarity NPD3208 Approved
0.8602 High Similarity NPD3207 Approved
0.8602 High Similarity NPD3209 Approved
0.8602 High Similarity NPD3201 Approved
0.8602 High Similarity NPD3202 Approved
0.8602 High Similarity NPD3203 Approved
0.8495 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD5798 Approved
0.8421 Intermediate Similarity NPD5794 Approved
0.8421 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD5795 Approved
0.8421 Intermediate Similarity NPD5797 Approved
0.8318 Intermediate Similarity NPD3731 Phase 3
0.8211 Intermediate Similarity NPD2698 Approved
0.8208 Intermediate Similarity NPD4833 Approved
0.8208 Intermediate Similarity NPD35 Approved
0.8182 Intermediate Similarity NPD5381 Approved
0.8182 Intermediate Similarity NPD5378 Approved
0.8182 Intermediate Similarity NPD5377 Approved
0.8165 Intermediate Similarity NPD4830 Approved
0.8165 Intermediate Similarity NPD4832 Approved
0.8165 Intermediate Similarity NPD4831 Approved
0.7981 Intermediate Similarity NPD1449 Approved
0.7981 Intermediate Similarity NPD1450 Approved
0.7963 Intermediate Similarity NPD2690 Discontinued
0.7739 Intermediate Similarity NPD6436 Phase 3
0.7736 Intermediate Similarity NPD2700 Approved
0.7436 Intermediate Similarity NPD4826 Approved
0.7436 Intermediate Similarity NPD4828 Approved
0.7436 Intermediate Similarity NPD4827 Approved
0.7281 Intermediate Similarity NPD3204 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD8087 Discontinued
0.7 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.6975 Remote Similarity NPD8345 Approved
0.6975 Remote Similarity NPD8347 Approved
0.6975 Remote Similarity NPD8346 Approved
0.6931 Remote Similarity NPD394 Phase 3
0.6759 Remote Similarity NPD6428 Approved
0.6667 Remote Similarity NPD8307 Discontinued
0.663 Remote Similarity NPD9032 Approved
0.663 Remote Similarity NPD9030 Approved
0.663 Remote Similarity NPD9031 Approved
0.663 Remote Similarity NPD9033 Approved
0.6613 Remote Similarity NPD577 Phase 3
0.6613 Remote Similarity NPD591 Approved
0.6525 Remote Similarity NPD6430 Approved
0.6525 Remote Similarity NPD6429 Approved
0.6522 Remote Similarity NPD8140 Approved
0.641 Remote Similarity NPD6941 Approved
0.6261 Remote Similarity NPD8276 Approved
0.6261 Remote Similarity NPD8275 Approved
0.625 Remote Similarity NPD9445 Approved
0.6224 Remote Similarity NPD9034 Approved
0.6224 Remote Similarity NPD67 Phase 2
0.6204 Remote Similarity NPD3716 Discontinued
0.6174 Remote Similarity NPD8139 Approved
0.6174 Remote Similarity NPD8082 Approved
0.6174 Remote Similarity NPD8085 Approved
0.6174 Remote Similarity NPD8086 Approved
0.6174 Remote Similarity NPD8083 Approved
0.6174 Remote Similarity NPD8138 Approved
0.6174 Remote Similarity NPD8084 Approved
0.6154 Remote Similarity NPD8393 Approved
0.6139 Remote Similarity NPD9434 Approved
0.6139 Remote Similarity NPD9435 Approved
0.6068 Remote Similarity NPD8081 Approved
0.605 Remote Similarity NPD8174 Phase 2
0.6019 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6 Remote Similarity NPD8306 Approved
0.6 Remote Similarity NPD8305 Approved
0.5897 Remote Similarity NPD7140 Approved
0.5897 Remote Similarity NPD7139 Approved
0.5897 Remote Similarity NPD7141 Clinical (unspecified phase)
0.5882 Remote Similarity NPD372 Clinical (unspecified phase)
0.5877 Remote Similarity NPD3189 Approved
0.5877 Remote Similarity NPD3190 Approved
0.5877 Remote Similarity NPD3191 Approved
0.5851 Remote Similarity NPD9029 Phase 3
0.5851 Remote Similarity NPD9028 Phase 2
0.5851 Remote Similarity NPD9027 Phase 3
0.5851 Remote Similarity NPD9026 Phase 2
0.5849 Remote Similarity NPD883 Phase 2
0.5849 Remote Similarity NPD882 Phase 2
0.5826 Remote Similarity NPD881 Approved
0.5806 Remote Similarity NPD9240 Approved
0.5806 Remote Similarity NPD9239 Approved
0.5752 Remote Similarity NPD1447 Phase 3
0.5752 Remote Similarity NPD1446 Phase 3
0.5652 Remote Similarity NPD7844 Discontinued
0.5641 Remote Similarity NPD2255 Approved
0.563 Remote Similarity NPD8300 Approved
0.563 Remote Similarity NPD8301 Approved

Structure

External Identifiers

PubChem CID   3467
ChEMBL   CHEMBL329592
ZINC  

Physicochemical Properties

Molecular Weight:  477.32
ALogP:  -5.7693
MLogP:  2.45
XLogP:  -2.88
# Rotatable Bonds:  17
Polar Surface Area:  199.73
# H-Bond Aceptor:  12
# H-Bond Donor:  8
# Rings:  3
# Heavy Atoms:  33

Download Data

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Similar NPs/Drugs