Natural Product: NPC121479

Natural Product ID:  NPC121479
Common Name:   Dihydrostreptomycin Sulfate
IUPAC Name:   2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid
Synonyms:   Dihydrostreptomycin; Dihydrostreptomycin Sulfate
Molecular Formula:   2C21H41N7O12.3H2O4S
Standard InCHIKey:  CZWJCQXZZJHHRH-YCRXJPFRSA-N
Standard InCHI:  InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1
Canonical SMILES:  OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC
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
NPO27957 Pinus densiflora Species Pinaceae Eukaryota TM-MC*
NPO12422 Pinus massoniana Species Pinaceae Eukaryota TM-MC*
NPO5462 Pinus tabuliformis Species Pinaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 78.79 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 99.04 % 23571415
NPT2 Others Unspecified Potency 11883.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33491.5 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 NPC121479 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 NPC57436
0.9018 High Similarity NPC94319
0.8208 Intermediate Similarity NPC56298
0.8208 Intermediate Similarity NPC471628
0.802 Intermediate Similarity NPC214376
0.7921 Intermediate Similarity NPC313552
0.787 Intermediate Similarity NPC315036
0.7864 Intermediate Similarity NPC195969
0.7864 Intermediate Similarity NPC176381
0.767 Intermediate Similarity NPC43850
0.767 Intermediate Similarity NPC314408
0.767 Intermediate Similarity NPC477060
0.767 Intermediate Similarity NPC123746
0.767 Intermediate Similarity NPC314007
0.7642 Intermediate Similarity NPC315334
0.7525 Intermediate Similarity NPC263058
0.75 Intermediate Similarity NPC330590
0.7426 Intermediate Similarity NPC315969
0.7373 Intermediate Similarity NPC241597
0.7345 Intermediate Similarity NPC221148
0.72 Intermediate Similarity NPC68327
0.7075 Intermediate Similarity NPC306838
0.7063 Intermediate Similarity NPC75839
0.704 Intermediate Similarity NPC139857
0.6983 Remote Similarity NPC189854
0.6983 Remote Similarity NPC322449
0.6983 Remote Similarity NPC62845
0.6983 Remote Similarity NPC92874
0.6983 Remote Similarity NPC166242
0.6923 Remote Similarity NPC325900
0.6923 Remote Similarity NPC10897
0.6897 Remote Similarity NPC314413
0.6897 Remote Similarity NPC314398
0.6897 Remote Similarity NPC239705
0.6893 Remote Similarity NPC100204
0.6893 Remote Similarity NPC83248
0.6857 Remote Similarity NPC165119
0.6757 Remote Similarity NPC328646
0.6731 Remote Similarity NPC70574
0.6731 Remote Similarity NPC318258
0.6697 Remote Similarity NPC470282
0.6635 Remote Similarity NPC98750
0.6604 Remote Similarity NPC271772
0.6604 Remote Similarity NPC36927
0.656 Remote Similarity NPC313813
0.6476 Remote Similarity NPC316807
0.6446 Remote Similarity NPC59589
0.6385 Remote Similarity NPC20035
0.6385 Remote Similarity NPC471262
0.6355 Remote Similarity NPC471420
0.6349 Remote Similarity NPC259586
0.6339 Remote Similarity NPC470284
0.6299 Remote Similarity NPC222481
0.6299 Remote Similarity NPC470621
0.6241 Remote Similarity NPC471263
0.6226 Remote Similarity NPC314772
0.6226 Remote Similarity NPC314968
0.6168 Remote Similarity NPC150557
0.6068 Remote Similarity NPC470283
0.6048 Remote Similarity NPC317534
0.604 Remote Similarity NPC291650
0.604 Remote Similarity NPC322801
0.604 Remote Similarity NPC129100
0.6034 Remote Similarity NPC208537
0.6034 Remote Similarity NPC270005
0.6 Remote Similarity NPC471256
0.597 Remote Similarity NPC471255
0.5865 Remote Similarity NPC327753
0.5865 Remote Similarity NPC327486
0.5865 Remote Similarity NPC223174
0.5841 Remote Similarity NPC476523
0.5841 Remote Similarity NPC253975
0.5841 Remote Similarity NPC125253
0.5841 Remote Similarity NPC192025
0.5789 Remote Similarity NPC83839
0.5779 Remote Similarity NPC477398
0.5755 Remote Similarity NPC474468
0.5745 Remote Similarity NPC262050
0.5702 Remote Similarity NPC313821
0.5692 Remote Similarity NPC314306
0.5688 Remote Similarity NPC313762
0.5669 Remote Similarity NPC315426
0.566 Remote Similarity NPC476694
0.566 Remote Similarity NPC476696
0.566 Remote Similarity NPC476695
0.5643 Remote Similarity NPC476967

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC121479 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 NPD35 Approved
1.0 High Similarity NPD4833 Approved
0.9018 High Similarity NPD4827 Approved
0.9018 High Similarity NPD4828 Approved
0.9018 High Similarity NPD4826 Approved
0.8365 Intermediate Similarity NPD4282 Approved
0.8208 Intermediate Similarity NPD4836 Approved
0.8208 Intermediate Similarity NPD4835 Approved
0.8208 Intermediate Similarity NPD4838 Approved
0.8208 Intermediate Similarity NPD4837 Approved
0.8165 Intermediate Similarity NPD5376 Approved
0.802 Intermediate Similarity NPD2698 Approved
0.7864 Intermediate Similarity NPD5798 Approved
0.7864 Intermediate Similarity NPD5794 Approved
0.7864 Intermediate Similarity NPD5795 Approved
0.7864 Intermediate Similarity NPD5797 Approved
0.7864 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD3203 Approved
0.767 Intermediate Similarity NPD3201 Approved
0.767 Intermediate Similarity NPD3208 Approved
0.767 Intermediate Similarity NPD3209 Approved
0.767 Intermediate Similarity NPD3202 Approved
0.767 Intermediate Similarity NPD3207 Approved
0.7607 Intermediate Similarity NPD3204 Clinical (unspecified phase)
0.7573 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5377 Approved
0.75 Intermediate Similarity NPD5381 Approved
0.75 Intermediate Similarity NPD5378 Approved
0.7395 Intermediate Similarity NPD4831 Approved
0.7395 Intermediate Similarity NPD4830 Approved
0.7395 Intermediate Similarity NPD4832 Approved
0.7373 Intermediate Similarity NPD3731 Phase 3
0.7345 Intermediate Similarity NPD1449 Approved
0.7345 Intermediate Similarity NPD1450 Approved
0.7177 Intermediate Similarity NPD6436 Phase 3
0.713 Intermediate Similarity NPD2700 Approved
0.7063 Intermediate Similarity NPD591 Approved
0.7063 Intermediate Similarity NPD577 Phase 3
0.7059 Intermediate Similarity NPD2690 Discontinued
0.6752 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6379 Remote Similarity NPD6428 Approved
0.6364 Remote Similarity NPD394 Phase 3
0.629 Remote Similarity NPD8087 Discontinued
0.6231 Remote Similarity NPD8347 Approved
0.6231 Remote Similarity NPD8345 Approved
0.6231 Remote Similarity NPD8346 Approved
0.6226 Remote Similarity NPD9434 Approved
0.6226 Remote Similarity NPD9435 Approved
0.6111 Remote Similarity NPD9429 Discontinued
0.6048 Remote Similarity NPD8307 Discontinued
0.604 Remote Similarity NPD9032 Approved
0.604 Remote Similarity NPD9033 Approved
0.604 Remote Similarity NPD9031 Approved
0.604 Remote Similarity NPD373 Approved
0.604 Remote Similarity NPD374 Approved
0.604 Remote Similarity NPD9030 Approved
0.6 Remote Similarity NPD3716 Discontinued
0.592 Remote Similarity NPD8140 Approved
0.5865 Remote Similarity NPD9445 Approved
0.5849 Remote Similarity NPD67 Phase 2
0.5849 Remote Similarity NPD9034 Approved
0.5841 Remote Similarity NPD361 Discontinued
0.5827 Remote Similarity NPD6941 Approved
0.5826 Remote Similarity NPD4759 Clinical (unspecified phase)
0.575 Remote Similarity NPD7844 Discontinued
0.5741 Remote Similarity NPD9407 Approved
0.5702 Remote Similarity NPD3190 Approved
0.5702 Remote Similarity NPD3191 Approved
0.5702 Remote Similarity NPD3189 Approved
0.5692 Remote Similarity NPD6430 Approved
0.5692 Remote Similarity NPD6429 Approved
0.5659 Remote Similarity NPD1804 Phase 2
0.5659 Remote Similarity NPD1805 Phase 2
0.5625 Remote Similarity NPD8174 Phase 2

Structure

External Identifiers

PubChem CID   21653
ChEMBL   CHEMBL3188576
ZINC  

Physicochemical Properties

Molecular Weight:  583.28
ALogP:  -6.1067
MLogP:  1.68
XLogP:  -3.775
# Rotatable Bonds:  23
Polar Surface Area:  334.59
# H-Bond Aceptor:  19
# H-Bond Donor:  15
# Rings:  3
# Heavy Atoms:  40

Download Data

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Similar NPs/Drugs