Natural Product: NPC316807

Natural Product ID:  NPC316807
Common Name:   N,N'-Diacetylchitobiose
IUPAC Name:   N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Synonyms:   N,N'-Diacetylchitobiose
Molecular Formula:   C16H28N2O11
Standard InCHIKey:  CDOJPCSDOXYJJF-CBTAGEKQSA-N
Standard InCHI:  InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
Canonical SMILES:  OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N=C(O)C)O)O)O)N=C(O)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
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 750000 nM 20056550

  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 NPC316807 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
0.8889 High Similarity NPC327753
0.8889 High Similarity NPC327486
0.8889 High Similarity NPC223174
0.8554 High Similarity NPC470284
0.8354 Intermediate Similarity NPC318258
0.8068 Intermediate Similarity NPC470283
0.8046 Intermediate Similarity NPC270005
0.8046 Intermediate Similarity NPC208537
0.8025 Intermediate Similarity NPC471420
0.8 Intermediate Similarity NPC150557
0.7978 Intermediate Similarity NPC330590
0.7875 Intermediate Similarity NPC314772
0.7875 Intermediate Similarity NPC314968
0.7857 Intermediate Similarity NPC476523
0.7683 Intermediate Similarity NPC70574
0.7586 Intermediate Similarity NPC43850
0.7586 Intermediate Similarity NPC470282
0.7586 Intermediate Similarity NPC314408
0.7586 Intermediate Similarity NPC477060
0.7586 Intermediate Similarity NPC123746
0.7586 Intermediate Similarity NPC314007
0.7561 Intermediate Similarity NPC98750
0.7553 Intermediate Similarity NPC188453
0.7553 Intermediate Similarity NPC42320
0.75 Intermediate Similarity NPC315969
0.75 Intermediate Similarity NPC271772
0.75 Intermediate Similarity NPC291650
0.75 Intermediate Similarity NPC36927
0.75 Intermediate Similarity NPC322801
0.75 Intermediate Similarity NPC129100
0.7471 Intermediate Similarity NPC306838
0.7471 Intermediate Similarity NPC313552
0.7416 Intermediate Similarity NPC195969
0.7416 Intermediate Similarity NPC176381
0.7412 Intermediate Similarity NPC263058
0.7386 Intermediate Similarity NPC214376
0.7347 Intermediate Similarity NPC59589
0.7262 Intermediate Similarity NPC100204
0.7262 Intermediate Similarity NPC83248
0.7253 Intermediate Similarity NPC61894
0.7253 Intermediate Similarity NPC328646
0.7253 Intermediate Similarity NPC475603
0.7209 Intermediate Similarity NPC165119
0.7174 Intermediate Similarity NPC315334
0.7111 Intermediate Similarity NPC292345
0.7083 Intermediate Similarity NPC315036
0.7071 Intermediate Similarity NPC475918
0.6944 Remote Similarity NPC303727
0.6907 Remote Similarity NPC471628
0.6907 Remote Similarity NPC56298
0.6892 Remote Similarity NPC472025
0.6854 Remote Similarity NPC253975
0.6854 Remote Similarity NPC192025
0.6854 Remote Similarity NPC125253
0.6806 Remote Similarity NPC67660
0.6806 Remote Similarity NPC89145
0.6806 Remote Similarity NPC165198
0.6806 Remote Similarity NPC58629
0.6806 Remote Similarity NPC107914
0.6806 Remote Similarity NPC242073
0.6806 Remote Similarity NPC145112
0.6806 Remote Similarity NPC157514
0.6806 Remote Similarity NPC269166
0.6806 Remote Similarity NPC246558
0.6778 Remote Similarity NPC83839
0.6774 Remote Similarity NPC43074
0.6774 Remote Similarity NPC139782
0.6774 Remote Similarity NPC242503
0.6774 Remote Similarity NPC74672
0.6774 Remote Similarity NPC209047
0.6771 Remote Similarity NPC189629
0.6735 Remote Similarity NPC271207
0.6735 Remote Similarity NPC206711
0.6735 Remote Similarity NPC225978
0.6735 Remote Similarity NPC255175
0.6702 Remote Similarity NPC15851
0.6702 Remote Similarity NPC111567
0.6702 Remote Similarity NPC309898
0.6702 Remote Similarity NPC473604
0.6702 Remote Similarity NPC475125
0.6702 Remote Similarity NPC263545
0.6702 Remote Similarity NPC282705
0.6702 Remote Similarity NPC186840
0.6702 Remote Similarity NPC473950
0.6702 Remote Similarity NPC182632
0.6702 Remote Similarity NPC473581
0.6636 Remote Similarity NPC313813
0.6623 Remote Similarity NPC477762
0.6623 Remote Similarity NPC477755
0.6623 Remote Similarity NPC477750
0.6623 Remote Similarity NPC477753
0.6623 Remote Similarity NPC477763
0.6623 Remote Similarity NPC477757
0.66 Remote Similarity NPC477198
0.6579 Remote Similarity NPC290179
0.6579 Remote Similarity NPC34877
0.6579 Remote Similarity NPC317023
0.6562 Remote Similarity NPC70323
0.6562 Remote Similarity NPC157353
0.6562 Remote Similarity NPC23454
0.6562 Remote Similarity NPC256570
0.6562 Remote Similarity NPC3568
0.6562 Remote Similarity NPC262312
0.6562 Remote Similarity NPC158445
0.6562 Remote Similarity NPC156782
0.6562 Remote Similarity NPC282088
0.6562 Remote Similarity NPC17290
0.6562 Remote Similarity NPC54961
0.6562 Remote Similarity NPC192066
0.6562 Remote Similarity NPC35269
0.6535 Remote Similarity NPC221148
0.6528 Remote Similarity NPC326533
0.6528 Remote Similarity NPC23134
0.6528 Remote Similarity NPC233726
0.6528 Remote Similarity NPC124963
0.6494 Remote Similarity NPC143326
0.6476 Remote Similarity NPC57436
0.6476 Remote Similarity NPC121479
0.6429 Remote Similarity NPC183449
0.6429 Remote Similarity NPC197294
0.6429 Remote Similarity NPC45313
0.6429 Remote Similarity NPC8098
0.6396 Remote Similarity NPC305261
0.6351 Remote Similarity NPC130683
0.6351 Remote Similarity NPC323361
0.6329 Remote Similarity NPC145627
0.6316 Remote Similarity NPC148424
0.6311 Remote Similarity NPC189854
0.6311 Remote Similarity NPC322449
0.6311 Remote Similarity NPC166242
0.6311 Remote Similarity NPC62845
0.6311 Remote Similarity NPC92874
0.6296 Remote Similarity NPC76881
0.6296 Remote Similarity NPC471760
0.6296 Remote Similarity NPC147292
0.6296 Remote Similarity NPC12040
0.6296 Remote Similarity NPC471761
0.6296 Remote Similarity NPC190418
0.6263 Remote Similarity NPC313821
0.625 Remote Similarity NPC10897
0.625 Remote Similarity NPC325900
0.625 Remote Similarity NPC42503
0.625 Remote Similarity NPC471419
0.625 Remote Similarity NPC163134
0.625 Remote Similarity NPC299781
0.625 Remote Similarity NPC157193
0.625 Remote Similarity NPC282143
0.6234 Remote Similarity NPC219040
0.622 Remote Similarity NPC477764
0.622 Remote Similarity NPC477756
0.622 Remote Similarity NPC477751
0.622 Remote Similarity NPC477752
0.6214 Remote Similarity NPC314413
0.6214 Remote Similarity NPC239705
0.6214 Remote Similarity NPC314398
0.6203 Remote Similarity NPC472026
0.619 Remote Similarity NPC317534
0.6173 Remote Similarity NPC6848
0.6154 Remote Similarity NPC170172
0.6145 Remote Similarity NPC477761
0.6145 Remote Similarity NPC477754
0.6145 Remote Similarity NPC477758
0.6145 Remote Similarity NPC477759
0.6145 Remote Similarity NPC477760
0.6145 Remote Similarity NPC316445
0.6111 Remote Similarity NPC14144
0.6071 Remote Similarity NPC250619
0.6071 Remote Similarity NPC67099
0.6071 Remote Similarity NPC50228
0.6071 Remote Similarity NPC97736
0.6 Remote Similarity NPC241265
0.6 Remote Similarity NPC469943
0.6 Remote Similarity NPC211428
0.6 Remote Similarity NPC241597
0.6 Remote Similarity NPC285003
0.5972 Remote Similarity NPC277475
0.5972 Remote Similarity NPC321087
0.5962 Remote Similarity NPC227622
0.5952 Remote Similarity NPC195165
0.5952 Remote Similarity NPC171850
0.5949 Remote Similarity NPC322855
0.5949 Remote Similarity NPC320032
0.5946 Remote Similarity NPC323574
0.5943 Remote Similarity NPC201128
0.5941 Remote Similarity NPC475503
0.593 Remote Similarity NPC476696
0.593 Remote Similarity NPC474078
0.593 Remote Similarity NPC53760
0.593 Remote Similarity NPC476694
0.593 Remote Similarity NPC52268
0.593 Remote Similarity NPC476695
0.5921 Remote Similarity NPC270041
0.5909 Remote Similarity NPC314306
0.5905 Remote Similarity NPC55336
0.5904 Remote Similarity NPC315980
0.5882 Remote Similarity NPC28348
0.5882 Remote Similarity NPC475808
0.5882 Remote Similarity NPC268922
0.5882 Remote Similarity NPC474299
0.5882 Remote Similarity NPC473985

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC316807 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
0.8889 High Similarity NPD9445 Approved
0.809 Intermediate Similarity NPD6428 Approved
0.8 Intermediate Similarity NPD4759 Clinical (unspecified phase)
0.7978 Intermediate Similarity NPD5381 Approved
0.7978 Intermediate Similarity NPD5377 Approved
0.7978 Intermediate Similarity NPD5378 Approved
0.7955 Intermediate Similarity NPD1446 Phase 3
0.7955 Intermediate Similarity NPD1447 Phase 3
0.7875 Intermediate Similarity NPD9434 Approved
0.7875 Intermediate Similarity NPD9435 Approved
0.7816 Intermediate Similarity NPD3716 Discontinued
0.7717 Intermediate Similarity NPD2255 Approved
0.7674 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.766 Intermediate Similarity NPD7140 Approved
0.766 Intermediate Similarity NPD7139 Approved
0.766 Intermediate Similarity NPD7141 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD3208 Approved
0.7586 Intermediate Similarity NPD3203 Approved
0.7586 Intermediate Similarity NPD3207 Approved
0.7586 Intermediate Similarity NPD3202 Approved
0.7586 Intermediate Similarity NPD3209 Approved
0.7586 Intermediate Similarity NPD3201 Approved
0.7579 Intermediate Similarity NPD8045 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9032 Approved
0.75 Intermediate Similarity NPD9031 Approved
0.75 Intermediate Similarity NPD9030 Approved
0.75 Intermediate Similarity NPD9033 Approved
0.7423 Intermediate Similarity NPD5376 Approved
0.7416 Intermediate Similarity NPD5794 Approved
0.7416 Intermediate Similarity NPD5798 Approved
0.7416 Intermediate Similarity NPD5797 Approved
0.7416 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.7416 Intermediate Similarity NPD5795 Approved
0.7386 Intermediate Similarity NPD2698 Approved
0.72 Intermediate Similarity NPD6941 Approved
0.716 Intermediate Similarity NPD9034 Approved
0.716 Intermediate Similarity NPD67 Phase 2
0.7111 Intermediate Similarity NPD618 Clinical (unspecified phase)
0.7053 Intermediate Similarity NPD4282 Approved
0.7045 Intermediate Similarity NPD361 Discontinued
0.6907 Remote Similarity NPD4838 Approved
0.6907 Remote Similarity NPD4837 Approved
0.6907 Remote Similarity NPD4836 Approved
0.6907 Remote Similarity NPD4835 Approved
0.6869 Remote Similarity NPD1407 Approved
0.6806 Remote Similarity NPD893 Approved
0.6806 Remote Similarity NPD888 Phase 3
0.6806 Remote Similarity NPD891 Phase 3
0.6806 Remote Similarity NPD892 Phase 3
0.6806 Remote Similarity NPD890 Clinical (unspecified phase)
0.6774 Remote Similarity NPD8522 Clinical (unspecified phase)
0.6765 Remote Similarity NPD8174 Phase 2
0.6706 Remote Similarity NPD372 Clinical (unspecified phase)
0.6582 Remote Similarity NPD1457 Discontinued
0.6535 Remote Similarity NPD1450 Approved
0.6535 Remote Similarity NPD1449 Approved
0.6531 Remote Similarity NPD881 Approved
0.6528 Remote Similarity NPD905 Approved
0.6528 Remote Similarity NPD904 Phase 3
0.6505 Remote Similarity NPD8307 Discontinued
0.6476 Remote Similarity NPD35 Approved
0.6476 Remote Similarity NPD4833 Approved
0.6471 Remote Similarity NPD2700 Approved
0.6438 Remote Similarity NPD2269 Approved
0.6437 Remote Similarity NPD3160 Suspended
0.641 Remote Similarity NPD6123 Approved
0.641 Remote Similarity NPD393 Approved
0.6351 Remote Similarity NPD889 Approved
0.6351 Remote Similarity NPD894 Approved
0.6351 Remote Similarity NPD895 Approved
0.6351 Remote Similarity NPD887 Approved
0.6346 Remote Similarity NPD8140 Approved
0.6321 Remote Similarity NPD8087 Discontinued
0.6283 Remote Similarity NPD6436 Phase 3
0.6282 Remote Similarity NPD9455 Approved
0.6264 Remote Similarity NPD882 Phase 2
0.6264 Remote Similarity NPD883 Phase 2
0.6263 Remote Similarity NPD3191 Approved
0.6263 Remote Similarity NPD3190 Approved
0.6263 Remote Similarity NPD3189 Approved
0.6262 Remote Similarity NPD2690 Discontinued
0.6235 Remote Similarity NPD6704 Discontinued
0.6226 Remote Similarity NPD8305 Approved
0.6226 Remote Similarity NPD8306 Approved
0.6224 Remote Similarity NPD8394 Approved
0.6162 Remote Similarity NPD7844 Discontinued
0.6091 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6058 Remote Similarity NPD8276 Approved
0.6058 Remote Similarity NPD8275 Approved
0.6053 Remote Similarity NPD7346 Approved
0.6049 Remote Similarity NPD9211 Clinical (unspecified phase)
0.6024 Remote Similarity NPD5380 Approved
0.6 Remote Similarity NPD3731 Phase 3
0.5965 Remote Similarity NPD8347 Approved
0.5965 Remote Similarity NPD8345 Approved
0.5965 Remote Similarity NPD8346 Approved
0.5962 Remote Similarity NPD8138 Approved
0.5962 Remote Similarity NPD8086 Approved
0.5962 Remote Similarity NPD8083 Approved
0.5962 Remote Similarity NPD8082 Approved
0.5962 Remote Similarity NPD8084 Approved
0.5962 Remote Similarity NPD8139 Approved
0.5962 Remote Similarity NPD8085 Approved
0.5943 Remote Similarity NPD8393 Approved
0.593 Remote Similarity NPD9446 Approved
0.5909 Remote Similarity NPD6429 Approved
0.5909 Remote Similarity NPD6430 Approved
0.5897 Remote Similarity NPD2267 Suspended
0.5895 Remote Similarity NPD619 Phase 3
0.5893 Remote Similarity NPD4831 Approved
0.5893 Remote Similarity NPD4830 Approved
0.5893 Remote Similarity NPD4832 Approved
0.5862 Remote Similarity NPD4828 Approved
0.5862 Remote Similarity NPD4827 Approved
0.5862 Remote Similarity NPD4826 Approved
0.5862 Remote Similarity NPD3187 Discontinued
0.5849 Remote Similarity NPD8081 Approved
0.5833 Remote Similarity NPD8997 Approved
0.5833 Remote Similarity NPD9000 Phase 3
0.5833 Remote Similarity NPD8998 Phase 2
0.5833 Remote Similarity NPD8999 Phase 3
0.5833 Remote Similarity NPD8993 Phase 1
0.5823 Remote Similarity NPD369 Approved
0.5806 Remote Similarity NPD2691 Clinical (unspecified phase)
0.5765 Remote Similarity NPD9443 Clinical (unspecified phase)
0.5732 Remote Similarity NPD9028 Phase 2
0.5732 Remote Similarity NPD9029 Phase 3
0.5732 Remote Similarity NPD9026 Phase 2
0.5732 Remote Similarity NPD9027 Phase 3
0.5679 Remote Similarity NPD9240 Approved
0.5679 Remote Similarity NPD9239 Approved
0.5676 Remote Similarity NPD8966 Approved
0.5676 Remote Similarity NPD8965 Approved
0.567 Remote Similarity NPD241 Discontinued
0.5663 Remote Similarity NPD847 Phase 1
0.566 Remote Similarity NPD3183 Approved
0.566 Remote Similarity NPD3184 Approved
0.566 Remote Similarity NPD3182 Approved
0.566 Remote Similarity NPD3185 Approved
0.5618 Remote Similarity NPD3181 Approved
0.5618 Remote Similarity NPD389 Phase 3
0.5618 Remote Similarity NPD9653 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   439544
ChEMBL   CHEMBL1169569
ZINC  

Physicochemical Properties

Molecular Weight:  424.17
ALogP:  -3.7073
MLogP:  1.79
XLogP:  -3.564
# Rotatable Bonds:  16
Polar Surface Area:  214.25
# H-Bond Aceptor:  13
# H-Bond Donor:  8
# Rings:  2
# Heavy Atoms:  29

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs