Natural Product: NPC233364

Natural Product ID:  NPC233364
Common Name:   N-Methyl-4-Deoxy-Beta-Homonojirimycin
IUPAC Name:   (2R,3S,5R,6S)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,5-diol
Synonyms:  
Molecular Formula:   C8H17NO4
Standard InCHIKey:  CDGKBGOAPNEEAH-SOSBWXJGSA-N
Standard InCHI:  InChI=1S/C8H17NO4/c1-9-5(3-10)7(12)2-8(13)6(9)4-11/h5-8,10-13H,2-4H2,1H3/t5-,6+,7+,8-
Canonical SMILES:  OC[C@@H]1[C@@H](O)C[C@H]([C@@H](N1C)CO)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
NPO25280 Suregada glomerulata Species Euphorbiaceae Eukaryota Leaves PMID[23993676]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 22170 nM 26034885

  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 NPC233364 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 NPC471421
0.931 High Similarity NPC163134
0.931 High Similarity NPC471419
0.8621 High Similarity NPC170172
0.8281 Intermediate Similarity NPC268922
0.8125 Intermediate Similarity NPC471418
0.8125 Intermediate Similarity NPC34291
0.8125 Intermediate Similarity NPC126664
0.8095 Intermediate Similarity NPC286851
0.8095 Intermediate Similarity NPC303798
0.803 Intermediate Similarity NPC476695
0.803 Intermediate Similarity NPC476696
0.803 Intermediate Similarity NPC476694
0.7937 Intermediate Similarity NPC142290
0.7937 Intermediate Similarity NPC75435
0.7937 Intermediate Similarity NPC471892
0.7937 Intermediate Similarity NPC471780
0.7937 Intermediate Similarity NPC223386
0.7937 Intermediate Similarity NPC198341
0.7759 Intermediate Similarity NPC277072
0.7759 Intermediate Similarity NPC178263
0.7656 Intermediate Similarity NPC233034
0.7619 Intermediate Similarity NPC218150
0.7619 Intermediate Similarity NPC306462
0.7619 Intermediate Similarity NPC2432
0.7619 Intermediate Similarity NPC150680
0.7619 Intermediate Similarity NPC69669
0.7619 Intermediate Similarity NPC22774
0.75 Intermediate Similarity NPC150557
0.7353 Intermediate Similarity NPC163538
0.7353 Intermediate Similarity NPC115800
0.7313 Intermediate Similarity NPC171850
0.7297 Intermediate Similarity NPC471420
0.7273 Intermediate Similarity NPC315980
0.7258 Intermediate Similarity NPC204709
0.7246 Intermediate Similarity NPC28959
0.7246 Intermediate Similarity NPC285014
0.7246 Intermediate Similarity NPC137554
0.7246 Intermediate Similarity NPC255535
0.7246 Intermediate Similarity NPC299603
0.7206 Intermediate Similarity NPC475127
0.7206 Intermediate Similarity NPC475715
0.7206 Intermediate Similarity NPC473419
0.7143 Intermediate Similarity NPC143809
0.7143 Intermediate Similarity NPC76726
0.7143 Intermediate Similarity NPC290106
0.7143 Intermediate Similarity NPC193593
0.7101 Intermediate Similarity NPC475694
0.7101 Intermediate Similarity NPC473710
0.7059 Intermediate Similarity NPC474469
0.7059 Intermediate Similarity NPC266242
0.7059 Intermediate Similarity NPC254617
0.7059 Intermediate Similarity NPC306763
0.7059 Intermediate Similarity NPC74555
0.7049 Intermediate Similarity NPC471442
0.7049 Intermediate Similarity NPC471423
0.7 Intermediate Similarity NPC306973
0.6912 Remote Similarity NPC141156
0.6912 Remote Similarity NPC59221
0.6912 Remote Similarity NPC184150
0.6885 Remote Similarity NPC270041
0.6825 Remote Similarity NPC471605
0.6825 Remote Similarity NPC471443
0.6765 Remote Similarity NPC101746
0.6765 Remote Similarity NPC12514
0.6765 Remote Similarity NPC473952
0.6765 Remote Similarity NPC116377
0.6765 Remote Similarity NPC77191
0.6765 Remote Similarity NPC69798
0.6765 Remote Similarity NPC294883
0.6753 Remote Similarity NPC36927
0.6753 Remote Similarity NPC271772
0.6721 Remote Similarity NPC123814
0.6714 Remote Similarity NPC23721
0.6667 Remote Similarity NPC474468
0.6622 Remote Similarity NPC477002
0.6618 Remote Similarity NPC474928
0.6618 Remote Similarity NPC472609
0.6615 Remote Similarity NPC319991
0.661 Remote Similarity NPC121062
0.661 Remote Similarity NPC29222
0.661 Remote Similarity NPC96966
0.6579 Remote Similarity NPC98750
0.6562 Remote Similarity NPC293551
0.6508 Remote Similarity NPC275727
0.6494 Remote Similarity NPC70574
0.6486 Remote Similarity NPC470992
0.6486 Remote Similarity NPC470993
0.6452 Remote Similarity NPC474322
0.6418 Remote Similarity NPC112398
0.6324 Remote Similarity NPC145627
0.6308 Remote Similarity NPC8979
0.6269 Remote Similarity NPC319131
0.625 Remote Similarity NPC165119
0.622 Remote Similarity NPC469363
0.6176 Remote Similarity NPC57846
0.6176 Remote Similarity NPC30126
0.6176 Remote Similarity NPC62507
0.6176 Remote Similarity NPC474014
0.6176 Remote Similarity NPC8087
0.6164 Remote Similarity NPC327753
0.6164 Remote Similarity NPC223174
0.6164 Remote Similarity NPC327486
0.6133 Remote Similarity NPC26932
0.6094 Remote Similarity NPC272396
0.6076 Remote Similarity NPC100204
0.6076 Remote Similarity NPC83248
0.6029 Remote Similarity NPC328786
0.6029 Remote Similarity NPC474627
0.6029 Remote Similarity NPC201338
0.6 Remote Similarity NPC471917
0.5952 Remote Similarity NPC306838
0.5938 Remote Similarity NPC470664
0.5921 Remote Similarity NPC208657
0.589 Remote Similarity NPC195165
0.589 Remote Similarity NPC107224
0.5889 Remote Similarity NPC313821
0.5875 Remote Similarity NPC90839
0.5857 Remote Similarity NPC17455
0.5857 Remote Similarity NPC47333
0.5823 Remote Similarity NPC314772
0.5823 Remote Similarity NPC314968
0.5821 Remote Similarity NPC10262
0.5821 Remote Similarity NPC311668
0.5821 Remote Similarity NPC65832
0.5802 Remote Similarity NPC209232
0.5802 Remote Similarity NPC219340
0.5789 Remote Similarity NPC55274
0.5753 Remote Similarity NPC322801
0.5753 Remote Similarity NPC129100
0.5753 Remote Similarity NPC291650
0.575 Remote Similarity NPC475363
0.575 Remote Similarity NPC473972
0.575 Remote Similarity NPC316807
0.575 Remote Similarity NPC473971
0.5735 Remote Similarity NPC168308
0.5735 Remote Similarity NPC302569
0.5732 Remote Similarity NPC81006
0.5714 Remote Similarity NPC277918
0.5714 Remote Similarity NPC315806
0.5698 Remote Similarity NPC168017
0.5663 Remote Similarity NPC93630
0.5658 Remote Similarity NPC477200
0.5645 Remote Similarity NPC289484
0.5645 Remote Similarity NPC319709
0.5645 Remote Similarity NPC81384
0.5641 Remote Similarity NPC470994
0.5625 Remote Similarity NPC27359
0.5625 Remote Similarity NPC295832
0.5625 Remote Similarity NPC198398
0.5616 Remote Similarity NPC322319
0.5616 Remote Similarity NPC238646
0.5616 Remote Similarity NPC326651
0.5616 Remote Similarity NPC325117

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC233364 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
0.8966 High Similarity NPD393 Approved
0.8793 High Similarity NPD9455 Approved
0.8125 Intermediate Similarity NPD9443 Clinical (unspecified phase)
0.7656 Intermediate Similarity NPD9440 Discontinued
0.7619 Intermediate Similarity NPD9028 Phase 2
0.7619 Intermediate Similarity NPD9029 Phase 3
0.7619 Intermediate Similarity NPD9027 Phase 3
0.7619 Intermediate Similarity NPD9026 Phase 2
0.7105 Intermediate Similarity NPD882 Phase 2
0.7105 Intermediate Similarity NPD883 Phase 2
0.7059 Intermediate Similarity NPD9444 Discontinued
0.6769 Remote Similarity NPD9239 Approved
0.6769 Remote Similarity NPD9240 Approved
0.6721 Remote Similarity NPD3215 Phase 1
0.6667 Remote Similarity NPD6706 Discontinued
0.6667 Remote Similarity NPD6704 Discontinued
0.6562 Remote Similarity NPD6439 Phase 3
0.6393 Remote Similarity NPD3214 Discontinued
0.6316 Remote Similarity NPD372 Clinical (unspecified phase)
0.619 Remote Similarity NPD9668 Phase 2
0.6164 Remote Similarity NPD9445 Approved
0.6133 Remote Similarity NPD355 Phase 2
0.6098 Remote Similarity NPD9401 Discovery
0.6024 Remote Similarity NPD394 Phase 3
0.5942 Remote Similarity NPD9022 Phase 2
0.5942 Remote Similarity NPD9024 Phase 2
0.5889 Remote Similarity NPD3191 Approved
0.5889 Remote Similarity NPD3189 Approved
0.5889 Remote Similarity NPD3190 Approved
0.5823 Remote Similarity NPD9435 Approved
0.5823 Remote Similarity NPD9434 Approved
0.5789 Remote Similarity NPD3187 Discontinued
0.5753 Remote Similarity NPD9030 Approved
0.5753 Remote Similarity NPD9032 Approved
0.5753 Remote Similarity NPD9031 Approved
0.5753 Remote Similarity NPD9033 Approved
0.5738 Remote Similarity NPD1152 Phase 2
0.5733 Remote Similarity NPD2696 Approved
0.5733 Remote Similarity NPD2695 Approved
0.5733 Remote Similarity NPD2697 Approved
0.5733 Remote Similarity NPD2694 Approved
0.5714 Remote Similarity NPD9653 Clinical (unspecified phase)
0.5694 Remote Similarity NPD1457 Discontinued
0.5694 Remote Similarity NPD4272 Discontinued
0.5672 Remote Similarity NPD9659 Approved
0.5672 Remote Similarity NPD6950 Discontinued
0.5658 Remote Similarity NPD7535 Discontinued
0.5645 Remote Similarity NPD399 Approved
0.5645 Remote Similarity NPD3211 Approved
0.5645 Remote Similarity NPD400 Approved
0.5645 Remote Similarity NPD9462 Approved
0.5645 Remote Similarity NPD398 Approved
0.5645 Remote Similarity NPD9463 Phase 3
0.5625 Remote Similarity NPD9226 Approved
0.5625 Remote Similarity NPD9225 Phase 3

Structure

External Identifiers

PubChem CID   72204015
ChEMBL   CHEMBL2442253
ZINC  

Physicochemical Properties

Molecular Weight:  191.12
ALogP:  -2.1921
MLogP:  1.79
XLogP:  -1.619
# Rotatable Bonds:  7
Polar Surface Area:  84.16
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  13

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