Natural Product: NPC237812

Natural Product ID:  NPC237812
Common Name:   Histidine
IUPAC Name:   (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
Synonyms:   Histidine
Molecular Formula:   C6H9N3O2
Standard InCHIKey:  HNDVDQJCIGZPNO-YFKPBYRVSA-N
Standard InCHI:  InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Canonical SMILES:  N[C@H](C(=O)O)Cc1cnc[nH]1
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
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[22932811]
NPO17691 Santalum album Species Santalaceae Eukaryota TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota breast milk PMID[24027187]
NPO27952 Rhizoma dioscoreae NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[23857558]
NPO2088 Bamusaeconcretiosilicea NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[18953024]
NPO10330 Streptomyces coelicolor Species Streptomycetaceae Bacteria StreptomeDB*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[22435727]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO19048 Pinellia ternata Species Araceae Eukaryota TCM_Taiwan*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TM-MC*
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO14964 Calvatia gigantea Species Lycoperdaceae Eukaryota TM-MC*
NPO14959.1 Codonopsis pilosula subsp. tangshen Subspecies Campanulaceae Eukaryota TM-MC*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[8852895]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota TM-MC*
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota TM-MC*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO16741 Codonopsis pilosula Species Campanulaceae Eukaryota TM-MC*
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota TM-MC*
NPO4011 Chlamydomonas reinhardtii Species Chlamydomonadaceae Eukaryota PMID[25515814]
NPO784 Sinapis alba Species Brassicaceae Eukaryota TM-MC*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[8852895]
NPO17305 Oenanthe phellandrium Species Muscicapidae Eukaryota UNPD*
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO8210 Trigonella foenum-graecum Species Fabaceae Eukaryota TCM_Taiwan*
NPO14500 Pyrus pyraster Species Rosaceae Eukaryota UNPD*
NPO15688 Astragalus oxyphysus Species Fabaceae Eukaryota UNPD*
NPO8884 Cuscuta reflexa Species Convolvulaceae Eukaryota UNPD*
NPO3933 Lilium hansonii Species Liliaceae Eukaryota UNPD*
NPO8918 Plantago depressa Species Plantaginaceae Eukaryota UNPD*
NPO18559 Cucumaria okhotensis Species Cucumariidae Eukaryota UNPD*
NPO19801 Euphorbia armena Species Euphorbiaceae Eukaryota UNPD*
NPO8992 Strychnos diplotricha Species Loganiaceae Eukaryota UNPD*
NPO15485 Shorea uliginosa Species Dipterocarpaceae Eukaryota UNPD*
NPO16585 Sonchus microcarpus Species Asteraceae Eukaryota UNPD*
NPO19214 Polyscias scutellaria Species Araliaceae Eukaryota UNPD*
NPO19602 Nephelium maingayi Species Sapindaceae Eukaryota UNPD*
NPO19673 Galanthus nivalis Species Amaryllidaceae Eukaryota UNPD*
NPO19542 Grindelia havardii Species Asteraceae Eukaryota UNPD*
NPO18991 Senecio candollei Species Asteraceae Eukaryota UNPD*
NPO4737 Arum ternatum thunb Species Araceae Eukaryota TCMSP*
NPO5800 Radix salviae Species Lymnaeidae Eukaryota TCMSP*
NPO19343 Centaurea glastifolia Species Asteraceae Eukaryota UNPD*
NPO16497 Trichosanthes kirilowii maxim Species Cucurbitaceae Eukaryota TCMSP*
NPO19474 Clavaria pyxidata Species Clavariaceae Eukaryota UNPD*
NPO22562 Atractylodes macrocephala koidz Species Asteraceae Eukaryota TCMSP*
NPO10029 Prunus dulcis Species Rosaceae Eukaryota UNPD*
NPO914 Smilacis glabrae rhixoma NA NA NA TCMSP*
NPO17557 Hydrodictyon reticulatum Species Hydrodictyaceae Eukaryota UNPD*
NPO29587 Euryales semen NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio = 1170 10.1016/S0960-894X(97)00158-3
NPT2 Others Unspecified Ratio = 53100 10.1016/S0960-894X(97)00158-3
NPT2 Others Unspecified Ratio = 5310 10.1016/S0960-894X(97)00158-3
NPT2 Others Unspecified EC50 = 10000 nM 12729634
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Activity = 0.01 nM 16870440
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Activity = 30 nM 16870440
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 794.3 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 5972.8 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 6510.4 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens AC50 = 794.33 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 8436.8 nM PubChem BioAssay data set
NPT2 Others Unspecified EC50 = 100000 nM 23984871
NPT2 Others Unspecified EC50 = 6000 nM 23984871
NPT2 Others Unspecified IC50 >= 100000000 nM 209189

  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 NPC237812 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 NPC18223
0.9766 High Similarity NPC185903
0.9766 High Similarity NPC286696
0.96 High Similarity NPC235501
0.9398 High Similarity NPC327477
0.9375 High Similarity NPC126634
0.9141 High Similarity NPC25465
0.9091 High Similarity NPC210947
0.8846 High Similarity NPC470138
0.8828 High Similarity NPC180462
0.8759 High Similarity NPC174020
0.8582 High Similarity NPC470140
0.8472 Intermediate Similarity NPC60537
0.8394 Intermediate Similarity NPC470139
0.8385 Intermediate Similarity NPC15566
0.7891 Intermediate Similarity NPC327613
0.7612 Intermediate Similarity NPC470142
0.76 Intermediate Similarity NPC111132
0.7483 Intermediate Similarity NPC470141
0.748 Intermediate Similarity NPC155498
0.7052 Intermediate Similarity NPC313504
0.7031 Intermediate Similarity NPC187191
0.7031 Intermediate Similarity NPC326248
0.6944 Remote Similarity NPC243319
0.6905 Remote Similarity NPC9639
0.6846 Remote Similarity NPC273327
0.65 Remote Similarity NPC282531
0.6389 Remote Similarity NPC201900
0.6242 Remote Similarity NPC8590
0.6173 Remote Similarity NPC238945
0.6159 Remote Similarity NPC246193
0.6145 Remote Similarity NPC477118
0.6139 Remote Similarity NPC74306
0.6139 Remote Similarity NPC323244
0.6139 Remote Similarity NPC315642
0.6127 Remote Similarity NPC313547
0.6125 Remote Similarity NPC197068
0.6111 Remote Similarity NPC477120
0.608 Remote Similarity NPC477119
0.6074 Remote Similarity NPC293163
0.6071 Remote Similarity NPC124276
0.6019 Remote Similarity NPC328924
0.6 Remote Similarity NPC477417
0.6 Remote Similarity NPC473646
0.6 Remote Similarity NPC477419
0.5965 Remote Similarity NPC472790
0.596 Remote Similarity NPC144223
0.5942 Remote Similarity NPC59314
0.5939 Remote Similarity NPC282247
0.5892 Remote Similarity NPC210123
0.589 Remote Similarity NPC68938
0.589 Remote Similarity NPC278549
0.5845 Remote Similarity NPC69843
0.5838 Remote Similarity NPC54981
0.5833 Remote Similarity NPC41958
0.5794 Remote Similarity NPC171393
0.5794 Remote Similarity NPC295452
0.5765 Remote Similarity NPC33229
0.5753 Remote Similarity NPC63433
0.5739 Remote Similarity NPC290959
0.5714 Remote Similarity NPC237936
0.5705 Remote Similarity NPC252603
0.5699 Remote Similarity NPC54537
0.5698 Remote Similarity NPC110500
0.5698 Remote Similarity NPC149155
0.5698 Remote Similarity NPC203468
0.5697 Remote Similarity NPC42483
0.5696 Remote Similarity NPC262926
0.5692 Remote Similarity NPC473376
0.5685 Remote Similarity NPC476524
0.5685 Remote Similarity NPC71238
0.5676 Remote Similarity NPC62749
0.5674 Remote Similarity NPC476099
0.5667 Remote Similarity NPC267885
0.566 Remote Similarity NPC61198
0.566 Remote Similarity NPC320818
0.5659 Remote Similarity NPC40530
0.5659 Remote Similarity NPC314281
0.5646 Remote Similarity NPC148385
0.5644 Remote Similarity NPC177996
0.5644 Remote Similarity NPC147983
0.5621 Remote Similarity NPC321052
0.5621 Remote Similarity NPC207633
0.5604 Remote Similarity NPC248041
0.5604 Remote Similarity NPC283219
0.5604 Remote Similarity NPC126709

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC237812 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 NPD9133 Approved
0.9531 High Similarity NPD9628 Approved
0.9466 High Similarity NPD9183 Clinical (unspecified phase)
0.9318 High Similarity NPD1451 Approved
0.9037 High Similarity NPD9627 Approved
0.8828 High Similarity NPD300 Approved
0.8472 Intermediate Similarity NPD2180 Approved
0.8403 Intermediate Similarity NPD1731 Clinical (unspecified phase)
0.8356 Intermediate Similarity NPD3697 Discontinued
0.8356 Intermediate Similarity NPD2604 Approved
0.8333 Intermediate Similarity NPD875 Clinical (unspecified phase)
0.8133 Intermediate Similarity NPD3130 Discontinued
0.8028 Intermediate Similarity NPD5342 Clinical (unspecified phase)
0.7785 Intermediate Similarity NPD3108 Clinical (unspecified phase)
0.7769 Intermediate Similarity NPD9132 Discontinued
0.7658 Intermediate Similarity NPD3105 Discontinued
0.76 Intermediate Similarity NPD8862 Approved
0.76 Intermediate Similarity NPD8861 Approved
0.76 Intermediate Similarity NPD8859 Approved
0.7436 Intermediate Similarity NPD5768 Phase 2
0.7181 Intermediate Similarity NPD566 Approved
0.7181 Intermediate Similarity NPD568 Approved
0.7181 Intermediate Similarity NPD567 Approved
0.7067 Intermediate Similarity NPD3706 Clinical (unspecified phase)
0.695 Remote Similarity NPD1389 Clinical (unspecified phase)
0.695 Remote Similarity NPD1388 Phase 1
0.695 Remote Similarity NPD1390 Phase 1
0.6944 Remote Similarity NPD9081 Clinical (unspecified phase)
0.6875 Remote Similarity NPD1807 Clinical (unspecified phase)
0.6631 Remote Similarity NPD8261 Discontinued
0.6612 Remote Similarity NPD3497 Clinical (unspecified phase)
0.6543 Remote Similarity NPD7465 Suspended
0.649 Remote Similarity NPD576 Discontinued
0.6478 Remote Similarity NPD3708 Phase 2
0.6409 Remote Similarity NPD8641 Approved
0.623 Remote Similarity NPD8113 Phase 2
0.6221 Remote Similarity NPD3347 Clinical (unspecified phase)
0.6194 Remote Similarity NPD1808 Phase 1
0.6185 Remote Similarity NPD1037 Clinical (unspecified phase)
0.6173 Remote Similarity NPD8271 Discontinued
0.6139 Remote Similarity NPD582 Approved
0.6139 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6139 Remote Similarity NPD8292 Phase 2
0.6129 Remote Similarity NPD1249 Clinical (unspecified phase)
0.6066 Remote Similarity NPD459 Clinical (unspecified phase)
0.6065 Remote Similarity NPD1120 Approved
0.6065 Remote Similarity NPD1121 Approved
0.6056 Remote Similarity NPD7245 Approved
0.6056 Remote Similarity NPD7246 Clinical (unspecified phase)
0.6039 Remote Similarity NPD209 Clinical (unspecified phase)
0.6037 Remote Similarity NPD7842 Phase 2
0.6032 Remote Similarity NPD8629 Discontinued
0.6012 Remote Similarity NPD276 Clinical (unspecified phase)
0.6 Remote Similarity NPD536 Clinical (unspecified phase)
0.5976 Remote Similarity NPD1335 Approved
0.5964 Remote Similarity NPD1029 Clinical (unspecified phase)
0.5964 Remote Similarity NPD1030 Approved
0.5964 Remote Similarity NPD1027 Approved
0.5959 Remote Similarity NPD9360 Approved
0.5942 Remote Similarity NPD8837 Clinical (unspecified phase)
0.5915 Remote Similarity NPD8954 Approved
0.5915 Remote Similarity NPD8955 Approved
0.5914 Remote Similarity NPD460 Discontinued
0.5912 Remote Similarity NPD1118 Discontinued
0.5876 Remote Similarity NPD7834 Approved
0.5876 Remote Similarity NPD8410 Clinical (unspecified phase)
0.5875 Remote Similarity NPD1431 Approved
0.5875 Remote Similarity NPD1430 Approved
0.5871 Remote Similarity NPD547 Clinical (unspecified phase)
0.5865 Remote Similarity NPD8119 Discontinued
0.5855 Remote Similarity NPD515 Phase 1
0.5854 Remote Similarity NPD775 Approved
0.5846 Remote Similarity NPD7981 Discontinued
0.5839 Remote Similarity NPD2618 Phase 1
0.5817 Remote Similarity NPD870 Clinical (unspecified phase)
0.5799 Remote Similarity NPD1303 Phase 1
0.5799 Remote Similarity NPD695 Discontinued
0.5769 Remote Similarity NPD2138 Approved
0.5769 Remote Similarity NPD545 Clinical (unspecified phase)
0.5769 Remote Similarity NPD2137 Approved
0.5765 Remote Similarity NPD3405 Phase 3
0.5753 Remote Similarity NPD757 Phase 3
0.5743 Remote Similarity NPD237 Clinical (unspecified phase)
0.574 Remote Similarity NPD510 Phase 1
0.5731 Remote Similarity NPD1290 Phase 2
0.573 Remote Similarity NPD2009 Clinical (unspecified phase)
0.5729 Remote Similarity NPD8458 Clinical (unspecified phase)
0.5724 Remote Similarity NPD579 Clinical (unspecified phase)
0.5714 Remote Similarity NPD340 Approved
0.5714 Remote Similarity NPD8186 Phase 1
0.5714 Remote Similarity NPD8185 Discontinued
0.5714 Remote Similarity NPD341 Approved
0.5705 Remote Similarity NPD76 Approved
0.5705 Remote Similarity NPD9288 Approved
0.5705 Remote Similarity NPD307 Approved
0.5705 Remote Similarity NPD9292 Approved
0.5705 Remote Similarity NPD9289 Approved
0.57 Remote Similarity NPD8488 Clinical (unspecified phase)
0.5698 Remote Similarity NPD482 Approved
0.5697 Remote Similarity NPD9724 Phase 1
0.5696 Remote Similarity NPD194 Clinical (unspecified phase)
0.5686 Remote Similarity NPD245 Suspended
0.5676 Remote Similarity NPD1368 Approved
0.5665 Remote Similarity NPD1042 Clinical (unspecified phase)
0.566 Remote Similarity NPD252 Clinical (unspecified phase)
0.5657 Remote Similarity NPD6545 Clinical (unspecified phase)
0.5652 Remote Similarity NPD2096 Phase 2
0.5652 Remote Similarity NPD2457 Phase 2
0.5652 Remote Similarity NPD2091 Phase 2
0.5652 Remote Similarity NPD2456 Phase 2
0.5644 Remote Similarity NPD3353 Approved
0.5641 Remote Similarity NPD9632 Phase 3
0.5637 Remote Similarity NPD8105 Discontinued
0.5625 Remote Similarity NPD8075 Discontinued
0.5622 Remote Similarity NPD7557 Clinical (unspecified phase)
0.5616 Remote Similarity NPD7980 Clinical (unspecified phase)
0.5613 Remote Similarity NPD1355 Clinical (unspecified phase)
0.5613 Remote Similarity NPD1354 Approved
0.5613 Remote Similarity NPD1356 Approved
0.5608 Remote Similarity NPD996 Phase 2
0.5608 Remote Similarity NPD994 Phase 2
0.5605 Remote Similarity NPD9650 Phase 3
0.5602 Remote Similarity NPD7531 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   6274;6971009
ChEMBL   CHEMBL17962
ZINC  

Physicochemical Properties

Molecular Weight:  155.07
ALogP:  -1.3116
MLogP:  1.57
XLogP:  -3.134
# Rotatable Bonds:  5
Polar Surface Area:  92
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  11

Download Data

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Biological Activities  
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