Natural Product: NPC93888

Natural Product ID:  NPC93888
Common Name:   Threonine
IUPAC Name:   (2S,3R)-2-amino-3-hydroxybutanoic acid
Synonyms:   L-Threonine; Threonine
Molecular Formula:   C4H9NO3
Standard InCHIKey:  AYFVYJQAPQTCCC-GBXIJSLDSA-N
Standard InCHI:  InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Canonical SMILES:  C[C@H]([C@@H](C(=O)O)N)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
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO523 Tussilago farfara Species Asteraceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota breast milk PMID[24027187]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19309105]
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[7729054]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[12097436]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23940645]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[21359215]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO26530 Passiflora bryonioides Species Passifloraceae Eukaryota UNPD*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[4616942]
NPO26756 Karlodinium veneficum Species Kareniaceae Eukaryota UNPD*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO25841 Caulophyllum thalictroides Species Berberidaceae Eukaryota UNPD*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[22289691]
NPO25652 Clavulinopsis pulchra Species Clavariaceae Eukaryota UNPD*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO26402 Caesalpinia crista Species Fabaceae Eukaryota UNPD*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO25867 Malpighia emarginata Species Malpighiaceae Eukaryota UNPD*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO24543 Platymiscium floribundum Species Fabaceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO26158 Aspergillus carbonarius Species Aspergillaceae Eukaryota UNPD*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TM-MC*
NPO7552 Alligator mississippiensis Species Alligatoridae Eukaryota UNPD*
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota TM-MC*
NPO26748 Leptoclinides dubius Species Didemnidae Eukaryota UNPD*
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota TM-MC*
NPO26831 Buxus harlandi Species Buxaceae Eukaryota UNPD*
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota TM-MC*
NPO28160 Alchemilla vulgaris Species Rosaceae Eukaryota UNPD*
NPO25267 Ardisia brevicaulis Species Primulaceae Eukaryota UNPD*
NPO14964 Calvatia gigantea Species Lycoperdaceae Eukaryota TM-MC*
NPO4737 Arum ternatum thunb Species Araceae Eukaryota TCMSP*
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota TM-MC*
NPO5800 Radix salviae Species Lymnaeidae Eukaryota TCMSP*
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota TM-MC*
NPO16497 Trichosanthes kirilowii maxim Species Cucurbitaceae Eukaryota TCMSP*
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota TM-MC*
NPO29587 Euryales semen NA NA NA TCMSP*
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota TM-MC*
NPO29555 Evodiae fructus NA NA NA TCMSP*
NPO784 Sinapis alba Species Brassicaceae Eukaryota TM-MC*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO17691 Santalum album Species Santalaceae Eukaryota TCMSP*
NPO27952 Rhizoma dioscoreae NA NA NA TCMSP*
NPO26902 Vigna radiata Species Fabaceae Eukaryota TCMSP*
NPO2088 Bamusaeconcretiosilicea NA NA NA TCMSP*
NPO31886 Streptomyces nrrl 5331 Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 61 % 10450958
NPT2 Others Unspecified Potency 3349.1 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 316.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16353.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 41.4 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 6309.6 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 5623.4 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 NPC93888 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 NPC270805
0.8542 High Similarity NPC327542
0.8444 Intermediate Similarity NPC226265
0.8444 Intermediate Similarity NPC219143
0.8222 Intermediate Similarity NPC168375
0.8222 Intermediate Similarity NPC326992
0.8222 Intermediate Similarity NPC121517
0.7959 Intermediate Similarity NPC181588
0.7872 Intermediate Similarity NPC167986
0.7872 Intermediate Similarity NPC291186
0.7818 Intermediate Similarity NPC112224
0.7818 Intermediate Similarity NPC93861
0.7818 Intermediate Similarity NPC327895
0.7818 Intermediate Similarity NPC43169
0.7708 Intermediate Similarity NPC126925
0.7708 Intermediate Similarity NPC325097
0.7708 Intermediate Similarity NPC132307
0.76 Intermediate Similarity NPC136159
0.7551 Intermediate Similarity NPC118459
0.7551 Intermediate Similarity NPC327698
0.7547 Intermediate Similarity NPC329495
0.75 Intermediate Similarity NPC107645
0.75 Intermediate Similarity NPC190385
0.7447 Intermediate Similarity NPC66043
0.7447 Intermediate Similarity NPC53449
0.74 Intermediate Similarity NPC309658
0.7333 Intermediate Similarity NPC272614
0.7333 Intermediate Similarity NPC116709
0.7333 Intermediate Similarity NPC21290
0.7308 Intermediate Similarity NPC286989
0.72 Intermediate Similarity NPC329263
0.717 Intermediate Similarity NPC198398
0.717 Intermediate Similarity NPC27359
0.717 Intermediate Similarity NPC295832
0.7111 Intermediate Similarity NPC191084
0.7111 Intermediate Similarity NPC250870
0.7111 Intermediate Similarity NPC168052
0.7059 Intermediate Similarity NPC136476
0.7059 Intermediate Similarity NPC49952
0.7 Intermediate Similarity NPC198301
0.6981 Remote Similarity NPC84636
0.6981 Remote Similarity NPC245027
0.6981 Remote Similarity NPC174246
0.6981 Remote Similarity NPC170739
0.6981 Remote Similarity NPC152451
0.6981 Remote Similarity NPC62045
0.6981 Remote Similarity NPC193989
0.6981 Remote Similarity NPC226027
0.6981 Remote Similarity NPC162620
0.6981 Remote Similarity NPC43204
0.6949 Remote Similarity NPC68974
0.6863 Remote Similarity NPC208793
0.6863 Remote Similarity NPC285322
0.6852 Remote Similarity NPC315977
0.6825 Remote Similarity NPC118524
0.6809 Remote Similarity NPC63621
0.6792 Remote Similarity NPC153370
0.6792 Remote Similarity NPC93081
0.6792 Remote Similarity NPC140872
0.6786 Remote Similarity NPC60672
0.6786 Remote Similarity NPC322091
0.6735 Remote Similarity NPC237525
0.6735 Remote Similarity NPC326212
0.6731 Remote Similarity NPC297220
0.6667 Remote Similarity NPC324825
0.6667 Remote Similarity NPC2801
0.6667 Remote Similarity NPC18188
0.6667 Remote Similarity NPC112890
0.6667 Remote Similarity NPC315199
0.6667 Remote Similarity NPC328378
0.6667 Remote Similarity NPC316231
0.6613 Remote Similarity NPC106216
0.6613 Remote Similarity NPC88898
0.6607 Remote Similarity NPC317815
0.6604 Remote Similarity NPC204364
0.6596 Remote Similarity NPC9294
0.6545 Remote Similarity NPC125736
0.6545 Remote Similarity NPC273330
0.6545 Remote Similarity NPC137958
0.65 Remote Similarity NPC473599
0.6491 Remote Similarity NPC316889
0.6491 Remote Similarity NPC321118
0.6444 Remote Similarity NPC84444
0.6444 Remote Similarity NPC145217
0.6429 Remote Similarity NPC315780
0.6415 Remote Similarity NPC213876
0.6415 Remote Similarity NPC185755
0.6415 Remote Similarity NPC198196
0.6379 Remote Similarity NPC102815
0.6316 Remote Similarity NPC197087
0.6316 Remote Similarity NPC190184
0.6308 Remote Similarity NPC196359
0.6308 Remote Similarity NPC78312
0.6308 Remote Similarity NPC135539
0.6308 Remote Similarity NPC221764
0.6275 Remote Similarity NPC326808
0.6275 Remote Similarity NPC254482
0.6275 Remote Similarity NPC110533
0.6275 Remote Similarity NPC317691
0.6271 Remote Similarity NPC38463
0.6226 Remote Similarity NPC191136
0.6222 Remote Similarity NPC141902
0.6212 Remote Similarity NPC107224
0.6207 Remote Similarity NPC279661
0.6207 Remote Similarity NPC183845
0.6167 Remote Similarity NPC278209
0.6154 Remote Similarity NPC276294
0.614 Remote Similarity NPC155156
0.614 Remote Similarity NPC200550
0.6102 Remote Similarity NPC327831
0.6066 Remote Similarity NPC176164
0.6066 Remote Similarity NPC189301
0.6038 Remote Similarity NPC323974
0.6034 Remote Similarity NPC123814
0.6 Remote Similarity NPC101249
0.6 Remote Similarity NPC325985
0.5968 Remote Similarity NPC321468
0.5968 Remote Similarity NPC254541
0.5968 Remote Similarity NPC317143
0.5968 Remote Similarity NPC316826
0.5968 Remote Similarity NPC327748
0.5965 Remote Similarity NPC114990
0.5962 Remote Similarity NPC35661
0.5957 Remote Similarity NPC114517
0.5918 Remote Similarity NPC5505
0.5902 Remote Similarity NPC318260
0.5902 Remote Similarity NPC317147
0.5893 Remote Similarity NPC96966
0.5893 Remote Similarity NPC227850
0.5893 Remote Similarity NPC29222
0.5893 Remote Similarity NPC121062
0.5882 Remote Similarity NPC474298
0.5882 Remote Similarity NPC28348
0.5882 Remote Similarity NPC473985
0.5882 Remote Similarity NPC475808
0.5882 Remote Similarity NPC474299
0.5873 Remote Similarity NPC329564
0.5873 Remote Similarity NPC327170
0.5873 Remote Similarity NPC321419
0.5846 Remote Similarity NPC145658
0.5833 Remote Similarity NPC322573
0.5818 Remote Similarity NPC228932
0.5806 Remote Similarity NPC302003
0.5806 Remote Similarity NPC245346
0.5806 Remote Similarity NPC11433
0.5778 Remote Similarity NPC126681
0.5775 Remote Similarity NPC476248
0.5763 Remote Similarity NPC325180
0.5763 Remote Similarity NPC474322
0.5763 Remote Similarity NPC35816
0.5758 Remote Similarity NPC160661
0.5758 Remote Similarity NPC472609
0.5745 Remote Similarity NPC313303
0.5714 Remote Similarity NPC276928
0.5714 Remote Similarity NPC64250
0.5714 Remote Similarity NPC316168
0.5714 Remote Similarity NPC320598
0.5714 Remote Similarity NPC321536
0.5714 Remote Similarity NPC268927
0.5714 Remote Similarity NPC118187
0.569 Remote Similarity NPC319175
0.5667 Remote Similarity NPC145235
0.5667 Remote Similarity NPC272396
0.566 Remote Similarity NPC24751
0.566 Remote Similarity NPC19044
0.566 Remote Similarity NPC121018
0.566 Remote Similarity NPC100742
0.566 Remote Similarity NPC97444
0.566 Remote Similarity NPC192402
0.5652 Remote Similarity NPC472579
0.5645 Remote Similarity NPC8979
0.5634 Remote Similarity NPC185084
0.5634 Remote Similarity NPC55274
0.5625 Remote Similarity NPC143722
0.5625 Remote Similarity NPC177191
0.5614 Remote Similarity NPC318523
0.5614 Remote Similarity NPC200618
0.5614 Remote Similarity NPC131770

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC93888 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 NPD8624 Approved
0.8444 Intermediate Similarity NPD8217 Clinical (unspecified phase)
0.8444 Intermediate Similarity NPD8216 Approved
0.7959 Intermediate Similarity NPD8810 Clinical (unspecified phase)
0.7872 Intermediate Similarity NPD8805 Approved
0.7872 Intermediate Similarity NPD8804 Approved
0.7708 Intermediate Similarity NPD8798 Approved
0.75 Intermediate Similarity NPD9023 Clinical (unspecified phase)
0.7458 Intermediate Similarity NPD1151 Approved
0.7333 Intermediate Similarity NPD8210 Phase 3
0.7333 Intermediate Similarity NPD8211 Approved
0.717 Intermediate Similarity NPD9226 Approved
0.717 Intermediate Similarity NPD9225 Phase 3
0.7059 Intermediate Similarity NPD8801 Approved
0.6981 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6981 Remote Similarity NPD8802 Approved
0.6981 Remote Similarity NPD9018 Approved
0.6981 Remote Similarity NPD9017 Approved
0.6981 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6981 Remote Similarity NPD9021 Approved
0.6863 Remote Similarity NPD8610 Approved
0.6852 Remote Similarity NPD9025 Approved
0.6792 Remote Similarity NPD8808 Approved
0.6792 Remote Similarity NPD8809 Approved
0.6792 Remote Similarity NPD8614 Approved
0.6667 Remote Similarity NPD9044 Approved
0.6667 Remote Similarity NPD8623 Phase 1
0.6667 Remote Similarity NPD9442 Clinical (unspecified phase)
0.6562 Remote Similarity NPD8842 Clinical (unspecified phase)
0.6545 Remote Similarity NPD8871 Approved
0.6545 Remote Similarity NPD8872 Phase 3
0.6415 Remote Similarity NPD9020 Approved
0.6415 Remote Similarity NPD8982 Approved
0.6316 Remote Similarity NPD8849 Clinical (unspecified phase)
0.6316 Remote Similarity NPD8851 Phase 1
0.6316 Remote Similarity NPD8785 Approved
0.6308 Remote Similarity NPD8868 Approved
0.6275 Remote Similarity NPD8215 Approved
0.6275 Remote Similarity NPD8609 Approved
0.6275 Remote Similarity NPD8214 Approved
0.6271 Remote Similarity NPD9659 Approved
0.6182 Remote Similarity NPD8873 Approved
0.6102 Remote Similarity NPD8812 Phase 3
0.6102 Remote Similarity NPD8813 Phase 3
0.6066 Remote Similarity NPD9433 Approved
0.6038 Remote Similarity NPD9019 Approved
0.6034 Remote Similarity NPD3215 Phase 1
0.6 Remote Similarity NPD8867 Approved
0.6 Remote Similarity NPD8866 Approved
0.5932 Remote Similarity NPD9419 Clinical (unspecified phase)
0.5806 Remote Similarity NPD8865 Approved
0.5789 Remote Similarity NPD8947 Approved
0.5789 Remote Similarity NPD8946 Approved
0.5778 Remote Similarity NPD7371 Approved
0.5763 Remote Similarity NPD9660 Approved
0.5745 Remote Similarity NPD8558 Approved
0.5745 Remote Similarity NPD8557 Approved
0.5738 Remote Similarity NPD8979 Approved
0.5738 Remote Similarity NPD8980 Approved
0.5738 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8209 Phase 2
0.5714 Remote Similarity NPD398 Approved
0.5714 Remote Similarity NPD8208 Clinical (unspecified phase)
0.5714 Remote Similarity NPD399 Approved
0.5714 Remote Similarity NPD400 Approved
0.5714 Remote Similarity NPD8850 Approved
0.5714 Remote Similarity NPD8973 Approved
0.5714 Remote Similarity NPD8972 Approved
0.569 Remote Similarity NPD3214 Discontinued
0.566 Remote Similarity NPD8602 Approved
0.566 Remote Similarity NPD8604 Approved
0.566 Remote Similarity NPD8605 Approved
0.566 Remote Similarity NPD8601 Approved
0.566 Remote Similarity NPD8603 Approved
0.566 Remote Similarity NPD8600 Approved
0.566 Remote Similarity NPD8598 Approved
0.566 Remote Similarity NPD8599 Approved

Structure

External Identifiers

PubChem CID   6288;6971019
ChEMBL   CHEMBL291747
ZINC  

Physicochemical Properties

Molecular Weight:  119.06
ALogP:  -1.6062
MLogP:  1.46
XLogP:  -3.496
# Rotatable Bonds:  6
Polar Surface Area:  83.55
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  8

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs