Natural Product: NPC179831

Natural Product ID:  NPC179831
Common Name:   Octanal
IUPAC Name:   octanal
Synonyms:   Octanal
Molecular Formula:   C8H16O
Standard InCHIKey:  NUJGJRNETVAIRJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
Canonical SMILES:  CCCCCCCC=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
NPO19092 Morindae officinalis radix NA NA NA TCMSP*
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TCM_Taiwan*
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota UNPD*
NPO7256 Chresta sphaerocephala Species Asteraceae Eukaryota UNPD*
NPO7552 Alligator mississippiensis Species Alligatoridae Eukaryota UNPD*
NPO18129 Notopterygii rhizoma et radix NA NA NA TCMSP*
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO30125 Notopterygium forbesii NA NA NA TCM_Taiwan*
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota UNPD*
NPO14354 Artemisia cina Species Asteraceae Eukaryota UNPD*
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria UNPD*
NPO25951 Chuanxiong rhizoma NA NA NA TCMSP*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota TCM_Taiwan*
NPO10540 Passiflora incarnata Species Passifloraceae Eukaryota UNPD*
NPO25187 Cladonia evansii Species Cladoniaceae Eukaryota UNPD*
NPO29710 Saposhnikoviae radix NA NA NA TCMSP*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO31311 Citrus reticulate Species Rutaceae Eukaryota TCM_Taiwan*
NPO25326 Dendrosenecio kilimanjari Species Asteraceae Eukaryota UNPD*
NPO23453 Pheidole pallidula Species Formicidae Eukaryota UNPD*
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota UNPD*
NPO25673 Semen euphorbiae NA NA NA TCMSP*
NPO7317 Citrus aurantium Species Rutaceae Eukaryota TM-MC*
NPO3608 Eleutherococcus giraldii Species Araliaceae Eukaryota TCMID*
NPO7317 Citrus aurantium Species Rutaceae Eukaryota TCM_Taiwan*
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota UNPD*
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota UNPD*
NPO23963 Odixia angusta Species Asteraceae Eukaryota UNPD*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMSP*
NPO27288 Citrus maxima Species Rutaceae Eukaryota TM-MC*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota UNPD*
NPO5194 Catha edulis Species Celastraceae Eukaryota UNPD*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TCMSP*
NPO15730 Citrus medica Species Rutaceae Eukaryota TM-MC*
NPO11247 Fructus hippophae NA NA NA TCMID*
NPO12001 Saccharomyces pastori Species Saccharomycetaceae Eukaryota UNPD*
NPO26806 Nidula candida Species Nidulariaceae Eukaryota UNPD*
NPO6714 Securidaca inappendiculata Species Polygalaceae Eukaryota UNPD*
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota TM-MC*
NPO25258 Seriphidium cinum Species Asteraceae Eukaryota UNPD*
NPO7068 Tanacetum annuum Species Asteraceae Eukaryota UNPD*
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota UNPD*
NPO25896 Bragantia wallichii NA NA NA UNPD*
NPO7445 Pteris prolifera Species Pteridaceae Eukaryota UNPD*
NPO29653 Hippophae fructus Species Elaeagnaceae Eukaryota TCMSP*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO731 Panax schinseng Species Araliaceae Eukaryota UNPD*
NPO26128 Clonostachys rosea Species Bionectriaceae Eukaryota UNPD*
NPO24475 Aceriphyllum rossii NA NA NA UNPD*
NPO11248 Tachigalia paniculata NA NA NA UNPD*
NPO28985 Radix bupleuri Species Lymnaeidae Eukaryota TCMSP*
NPO19787 Citrus sinensis Species Rutaceae Eukaryota TM-MC*
NPO26211 Knightia excelsa Species Proteaceae Eukaryota UNPD*
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota UNPD*
NPO19635 Coreopsis nodosa Species Asteraceae Eukaryota UNPD*
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota UNPD*
NPO4750 Meliae azedarach fructus NA NA NA TCMSP*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO25291 Lactarius scrobiculatus Species Russulaceae Eukaryota UNPD*
NPO22666 Haematococcus lacustris Species Haematococcaceae Eukaryota UNPD*
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota UNPD*
NPO24383 Ficus formosana Species Moraceae Eukaryota UNPD*
NPO4143 Coriandri sativi herba NA NA NA TCMSP*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota UNPD*
NPO22736 Drosera peltata Species Droseraceae Eukaryota UNPD*
NPO15117 Chromolaena odorata Species Asteraceae Eukaryota UNPD*
NPO26042 Agnorhiza bolanderi Species Asteraceae Eukaryota UNPD*
NPO24987 Simira eliezeriana Species Rubiaceae Eukaryota UNPD*
NPO26507 Galenia africana Species Aizoaceae Eukaryota UNPD*
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota TM-MC*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*
NPO24291 Rhizobium phaseoli Species Rhizobiaceae Bacteria UNPD*
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota UNPD*
NPO25699 Vitex madiensis Species Lamiaceae Eukaryota UNPD*
NPO12684 Trigonella grandiflora Species Fabaceae Eukaryota UNPD*
NPO23691 Pyrosoma giganteum Species Pyrosomatidae Eukaryota UNPD*
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota TM-MC*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota TM-MC*
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota UNPD*
NPO7402 Cornulaca monacantha Species Chenopodiaceae Eukaryota UNPD*
NPO25045 Senecio squalidus Species Asteraceae Eukaryota UNPD*
NPO7998 Senecio paludaffinis Species Asteraceae Eukaryota UNPD*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota TM-MC*
NPO21854 Pterocladiella tenuis Species Gelidiaceae Eukaryota UNPD*
NPO13166 Nicotiana undulata Species Solanaceae Eukaryota UNPD*
NPO11488 Alstonia muelleriana Species Apocynaceae Eukaryota UNPD*
NPO24929 Aria pallescens Species Rosaceae Eukaryota UNPD*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO1436 Houttuynia cordata Species Saururaceae Eukaryota TM-MC*
NPO25671 Gardenia fosbergii Species Rubiaceae Eukaryota UNPD*
NPO25390 Pterocarpus grandiflorus Species Fabaceae Eukaryota UNPD*
NPO22194 Kaempferia pulchra Species Zingiberaceae Eukaryota UNPD*
NPO24640 Echinops amplexicaulis Species Asteraceae Eukaryota UNPD*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO23805 Arnica nevadensis Species Asteraceae Eukaryota UNPD*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota UNPD*
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota UNPD*
NPO25471 Chromolaena pulchella Species Asteraceae Eukaryota UNPD*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota TM-MC*
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota UNPD*
NPO24675 Quercus aegilops Species Fagaceae Eukaryota UNPD*
NPO25415 Pseudopterogorgia kallos Species Gorgoniidae Eukaryota UNPD*
NPO24830 Prosopis glandulosa Species Fabaceae Eukaryota UNPD*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota TM-MC*
NPO483 Flacourtia inermis Species Salicaceae Eukaryota UNPD*
NPO24068 Prunus laurocerasus Species Rosaceae Eukaryota UNPD*
NPO25623 Taxodium mucronatum Species Cupressaceae Eukaryota UNPD*
NPO20833 Beyeria brevifolia Species Euphorbiaceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota UNPD*
NPO26900 Vallota purpurea NA NA NA UNPD*
NPO25359 Isodon kameba Species Lamiaceae Eukaryota UNPD*
NPO5510 Lepidium draba Species Brassicaceae Eukaryota UNPD*
NPO2171 Acmella ciliata Species Asteraceae Eukaryota UNPD*
NPO18805 Tripolium pannonicum Species Asteraceae Eukaryota UNPD*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota UNPD*
NPO25529 Bursaria spinosa Species Pittosporaceae Eukaryota UNPD*
NPO23567 Coccus fagi Species Coccidae Eukaryota UNPD*
NPO26287 Spodoptera eridania Species Noctuidae Eukaryota UNPD*
NPO14255 Streptomyces flocculus Species Streptomycetaceae Bacteria UNPD*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO26319 Solanum acaule Species Solanaceae Eukaryota UNPD*
NPO25144 Artemisia monogyna Species Asteraceae Eukaryota UNPD*
NPO13568 Hypoxylon rubiginosum Species Xylariaceae Eukaryota UNPD*
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota UNPD*
NPO19552 Notoginseng flos NA NA NA TCMSP*
NPO15479 Oldenlandia diffusa Species Rubiaceae Eukaryota TM-MC*
NPO28665 Sesbania punicea Species Fabaceae Eukaryota UNPD*
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota UNPD*
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota UNPD*
NPO24556 Bassia butyracea Species Abylidae Eukaryota UNPD*
NPO29594 Herba taxilli NA NA NA TCMSP*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO11247 Fructus hippophae NA NA NA HerDing*
NPO24218 Fusarium gibbosum Species Nectriaceae Eukaryota UNPD*
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota UNPD*
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota UNPD*
NPO26257 Celastri orbiculati fructus NA NA NA TCMSP*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*
NPO15730 Citrus medica Species Rutaceae Eukaryota TCM_Taiwan*
NPO20823 Stenostomum lucidum Species Rubiaceae Eukaryota UNPD*
NPO22505 Bombax ceiba Species Malvaceae Eukaryota UNPD*
NPO5189 Glycine tomentella Species Fabaceae Eukaryota UNPD*
NPO26003 Adenophprae ae radix NA NA NA TCMSP*
NPO25234 Epaltes gariepina Species Asteraceae Eukaryota UNPD*
NPO1771 Rose rugosae flos NA NA NA TCMSP*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TM-MC*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota UNPD*
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota UNPD*
NPO18352 Anaxagorea clavata Species Annonaceae Eukaryota UNPD*
NPO29646 Citri fructus NA NA NA TCMSP*
NPO20712 Panax quinquefolius Species Araliaceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[21970810]
NPO24744 Chloranthus tianmushanensis Species Chloranthaceae Eukaryota UNPD*
NPO24511 Dipterocarpus alatus Species Dipterocarpaceae Eukaryota UNPD*
NPO1794 Ilex affinis Species Aquifoliaceae Eukaryota UNPD*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO20930 Patrinia scabiosifolia Species Caprifoliaceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO210 Uvaria calamistrata Species Annonaceae Eukaryota UNPD*
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota UNPD*
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota UNPD*
NPO29702 Zingiberis rhizoma NA NA NA TCMSP*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO9090 Patrinia villosa Species Caprifoliaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCM_Taiwan*
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota UNPD*
NPO11642 Dacrydium cupressinum Species Podocarpaceae Eukaryota UNPD*
NPO29706 Lilii bulbus NA NA NA TCMSP*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota TCM_Taiwan*
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota UNPD*
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota UNPD*
NPO29579 Arisaematis rhizoma NA NA NA TCMSP*
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota TM-MC*
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota TM-MC*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TCM_Taiwan*
NPO24599 Streptomyces althioticus Species Streptomycetaceae Bacteria UNPD*
NPO25090 Araujia sericifera Species Apocynaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus IC50 = 216000 nM 7205880
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8564.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76333.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9609.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21513.6 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 NPC179831 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 NPC262505
1.0 High Similarity NPC261991
1.0 High Similarity NPC49151
1.0 High Similarity NPC254713
0.9355 High Similarity NPC49615
0.8966 High Similarity NPC32279
0.8788 High Similarity NPC301919
0.8529 High Similarity NPC69245
0.8276 Intermediate Similarity NPC59581
0.8065 Intermediate Similarity NPC4962
0.8065 Intermediate Similarity NPC221192
0.8065 Intermediate Similarity NPC222997
0.8065 Intermediate Similarity NPC42403
0.8065 Intermediate Similarity NPC29561
0.8065 Intermediate Similarity NPC153439
0.8065 Intermediate Similarity NPC196434
0.8065 Intermediate Similarity NPC79887
0.7941 Intermediate Similarity NPC218357
0.7812 Intermediate Similarity NPC168982
0.7742 Intermediate Similarity NPC38859
0.7742 Intermediate Similarity NPC295442
0.7742 Intermediate Similarity NPC198118
0.7586 Intermediate Similarity NPC164646
0.7576 Intermediate Similarity NPC76608
0.7576 Intermediate Similarity NPC16578
0.7576 Intermediate Similarity NPC268596
0.7576 Intermediate Similarity NPC225318
0.7576 Intermediate Similarity NPC149101
0.7368 Intermediate Similarity NPC48930
0.697 Remote Similarity NPC158107
0.6923 Remote Similarity NPC149299
0.6923 Remote Similarity NPC250028
0.6923 Remote Similarity NPC40597
0.6923 Remote Similarity NPC256163
0.6905 Remote Similarity NPC239754
0.6897 Remote Similarity NPC37479
0.6842 Remote Similarity NPC305660
0.6842 Remote Similarity NPC201622
0.6842 Remote Similarity NPC22903
0.6842 Remote Similarity NPC54980
0.6774 Remote Similarity NPC66624
0.675 Remote Similarity NPC53541
0.6744 Remote Similarity NPC44363
0.6744 Remote Similarity NPC110234
0.6744 Remote Similarity NPC163751
0.6667 Remote Similarity NPC80234
0.6667 Remote Similarity NPC219536
0.6667 Remote Similarity NPC223249
0.6667 Remote Similarity NPC31551
0.6667 Remote Similarity NPC287782
0.6591 Remote Similarity NPC13105
0.6585 Remote Similarity NPC236579
0.6585 Remote Similarity NPC203531
0.6562 Remote Similarity NPC79591
0.65 Remote Similarity NPC28598
0.65 Remote Similarity NPC165533
0.65 Remote Similarity NPC161097
0.6486 Remote Similarity NPC156630
0.6429 Remote Similarity NPC76051
0.641 Remote Similarity NPC223315
0.6316 Remote Similarity NPC80396
0.6316 Remote Similarity NPC154642
0.6279 Remote Similarity NPC47363
0.6279 Remote Similarity NPC287231
0.6279 Remote Similarity NPC469781
0.625 Remote Similarity NPC301696
0.625 Remote Similarity NPC14227
0.625 Remote Similarity NPC141634
0.625 Remote Similarity NPC289974
0.625 Remote Similarity NPC301585
0.625 Remote Similarity NPC201844
0.625 Remote Similarity NPC113928
0.625 Remote Similarity NPC304927
0.625 Remote Similarity NPC261080
0.625 Remote Similarity NPC154186
0.625 Remote Similarity NPC279026
0.617 Remote Similarity NPC234829
0.6136 Remote Similarity NPC63182
0.6136 Remote Similarity NPC12438
0.6136 Remote Similarity NPC145045
0.6136 Remote Similarity NPC30195
0.6136 Remote Similarity NPC52700
0.6136 Remote Similarity NPC105329
0.6129 Remote Similarity NPC133819
0.6098 Remote Similarity NPC135077
0.6098 Remote Similarity NPC59570
0.6098 Remote Similarity NPC12156
0.6098 Remote Similarity NPC215118
0.6098 Remote Similarity NPC45270
0.6042 Remote Similarity NPC22182
0.6 Remote Similarity NPC328497
0.6 Remote Similarity NPC324004
0.6 Remote Similarity NPC326957
0.5952 Remote Similarity NPC307783
0.5952 Remote Similarity NPC171736
0.5952 Remote Similarity NPC209970
0.5952 Remote Similarity NPC141914
0.5952 Remote Similarity NPC216630
0.5952 Remote Similarity NPC196924
0.5952 Remote Similarity NPC149184
0.5946 Remote Similarity NPC286695
0.5938 Remote Similarity NPC30338
0.5909 Remote Similarity NPC273545
0.5897 Remote Similarity NPC80641
0.587 Remote Similarity NPC200618
0.587 Remote Similarity NPC131770
0.587 Remote Similarity NPC106872
0.5862 Remote Similarity NPC1502
0.5854 Remote Similarity NPC81263
0.5854 Remote Similarity NPC214610
0.5854 Remote Similarity NPC183424
0.5854 Remote Similarity NPC118968
0.5854 Remote Similarity NPC294085
0.5833 Remote Similarity NPC321646
0.5814 Remote Similarity NPC67462
0.5814 Remote Similarity NPC18397
0.5806 Remote Similarity NPC32603
0.58 Remote Similarity NPC250539
0.5789 Remote Similarity NPC57499
0.5789 Remote Similarity NPC154396
0.5758 Remote Similarity NPC129976
0.5745 Remote Similarity NPC26253
0.5745 Remote Similarity NPC304162
0.5714 Remote Similarity NPC223195
0.5682 Remote Similarity NPC255837
0.5682 Remote Similarity NPC317128
0.5682 Remote Similarity NPC74845
0.5682 Remote Similarity NPC19305
0.5676 Remote Similarity NPC12904
0.5652 Remote Similarity NPC195246
0.5652 Remote Similarity NPC276009
0.5652 Remote Similarity NPC22098
0.5641 Remote Similarity NPC196442
0.5641 Remote Similarity NPC301398
0.5641 Remote Similarity NPC86545
0.5641 Remote Similarity NPC223374
0.5625 Remote Similarity NPC33928
0.5625 Remote Similarity NPC90904
0.5625 Remote Similarity NPC305182
0.5625 Remote Similarity NPC55678
0.561 Remote Similarity NPC268826

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC179831 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
0.641 Remote Similarity NPD3206 Approved
0.6279 Remote Similarity NPD2699 Approved
0.625 Remote Similarity NPD633 Phase 3
0.625 Remote Similarity NPD9448 Phase 2
0.5952 Remote Similarity NPD2270 Approved
0.5854 Remote Similarity NPD9655 Approved
0.5814 Remote Similarity NPD387 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   454
ChEMBL   CHEMBL18407
ZINC  

Physicochemical Properties

Molecular Weight:  128.12
ALogP:  -1.5463
MLogP:  2.23
XLogP:  3.432
# Rotatable Bonds:  7
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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