Natural Product: NPC256186

Natural Product ID:  NPC256186
Common Name:   3-Methylbutanol
IUPAC Name:   3-methylbutan-1-ol
Synonyms:  
Molecular Formula:   C5H12O
Standard InCHIKey:  PHTQWCKDNZKARW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Canonical SMILES:  OCCC(C)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
NPO26507 Galenia africana Species Aizoaceae Eukaryota UNPD*
NPO29551 Mori fructus NA NA NA TCMSP*
NPO1524 Rosa rugosa Species Rosaceae Eukaryota TCMID*
NPO1524 Rosa rugosa Species Rosaceae Eukaryota TCM_Taiwan*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota UNPD*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO26211 Knightia excelsa Species Proteaceae Eukaryota UNPD*
NPO1524 Rosa rugosa Species Rosaceae Eukaryota HerDing*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO3492 Negombata magnifica Species Latrunculiidae Eukaryota UNPD*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota UNPD*
NPO17551 Phytolacca americana Species Phytolaccaceae Eukaryota HerDing*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota UNPD*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[20055983]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota HerDing*
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO2398 Millettia erythrocalyx Species Fabaceae Eukaryota UNPD*
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota TM-MC*
NPO13281 Salvia hispanica Species Lamiaceae Eukaryota UNPD*
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota UNPD*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO5510 Lepidium draba Species Brassicaceae Eukaryota UNPD*
NPO22505 Bombax ceiba Species Malvaceae Eukaryota UNPD*
NPO26900 Vallota purpurea NA NA NA UNPD*
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota UNPD*
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota UNPD*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO21830 Buddleja cordata Species Scrophulariaceae Eukaryota UNPD*
NPO14578 Prorocentrum micans Species Prorocentraceae Eukaryota UNPD*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO10783 Syncarpia hillii Species Myrtaceae Eukaryota UNPD*
NPO12700 Diospyros eriantha Species Ebenaceae Eukaryota UNPD*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota UNPD*
NPO9313 Fritillaria ningguoensis Species Liliaceae Eukaryota UNPD*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota UNPD*
NPO12855 Alkanna cappadocica Species Boraginaceae Eukaryota UNPD*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO9934 Mycobacterium leprae Species Mycobacteriaceae Bacteria UNPD*
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota UNPD*
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota UNPD*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO5930 Crambe tatarica Species Brassicaceae Eukaryota UNPD*
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota UNPD*
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota UNPD*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO25896 Bragantia wallichii NA NA NA UNPD*
NPO13030 Artemisia dentata Species Asteraceae Eukaryota UNPD*
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota UNPD*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota UNPD*
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota UNPD*
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota UNPD*
NPO23448 Vinegar NA NA NA TCMID*
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria UNPD*
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota UNPD*
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota UNPD*
NPO18101 Cicuta virosa Species Apiaceae Eukaryota TCMID*
NPO6360 Xenoacremonium recifei Species Nectriaceae Eukaryota UNPD*
NPO26319 Solanum acaule Species Solanaceae Eukaryota UNPD*
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota UNPD*
NPO11411 Gossypium herbaceum Species Malvaceae Eukaryota TCMID*
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota UNPD*
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota UNPD*
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota UNPD*
NPO17551 Phytolacca americana Species Phytolaccaceae Eukaryota TCMID*
NPO13671 Ononis vaginalis Species Fabaceae Eukaryota UNPD*
NPO12196 Buphane fischeri NA NA NA UNPD*
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota UNPD*
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota TCMID*
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota UNPD*
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota UNPD*
NPO13478 Scorzonera pseudodivaricata Species Asteraceae Eukaryota UNPD*
NPO10597 Fructus syzygii NA NA NA TCMID*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMID*
NPO1834 Atalantia racemosa Species Rutaceae Eukaryota UNPD*
NPO13585 Rapanea lancifolia Species Primulaceae Eukaryota UNPD*
NPO1771 Rose rugosae flos NA NA NA TCMSP*
NPO26287 Spodoptera eridania Species Noctuidae Eukaryota UNPD*
NPO24390.1 Juniperus rigida var. conferta Varieties Cupressaceae Eukaryota UNPD*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota UNPD*
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota UNPD*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO8928 Pteris semipinnata Species Pteridaceae Eukaryota UNPD*
NPO11848 Lemaireocereus griseus Species Cactaceae Eukaryota UNPD*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO252 Hoffmannia strigillosa Species Rubiaceae Eukaryota UNPD*
NPO26806 Nidula candida Species Nidulariaceae Eukaryota UNPD*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCM_Taiwan*
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota UNPD*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota HerDing*
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota UNPD*
NPO9121 Mori follum NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 92066153.75 nM 10.1007/s00044-009-9166-z
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 3713 ug/ml 12926880
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 41686938.35 nM 12926880
NPT2 Others Unspecified Potency 10870.7 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 NPC256186 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 NPC23071
0.9091 High Similarity NPC88839
0.88 High Similarity NPC276332
0.88 High Similarity NPC39869
0.875 High Similarity NPC190797
0.8636 High Similarity NPC294703
0.8333 Intermediate Similarity NPC87529
0.8261 Intermediate Similarity NPC110344
0.7917 Intermediate Similarity NPC52403
0.7778 Intermediate Similarity NPC52362
0.7727 Intermediate Similarity NPC311000
0.76 Intermediate Similarity NPC245688
0.76 Intermediate Similarity NPC94144
0.75 Intermediate Similarity NPC299484
0.75 Intermediate Similarity NPC219266
0.7308 Intermediate Similarity NPC88887
0.7308 Intermediate Similarity NPC275462
0.7308 Intermediate Similarity NPC232554
0.72 Intermediate Similarity NPC39977
0.7097 Intermediate Similarity NPC283682
0.7083 Intermediate Similarity NPC106054
0.7037 Intermediate Similarity NPC560
0.6923 Remote Similarity NPC199270
0.6875 Remote Similarity NPC316685
0.6667 Remote Similarity NPC28077
0.6667 Remote Similarity NPC236761
0.6667 Remote Similarity NPC163707
0.6667 Remote Similarity NPC140389
0.6667 Remote Similarity NPC61665
0.6667 Remote Similarity NPC213764
0.6552 Remote Similarity NPC159845
0.6552 Remote Similarity NPC279895
0.6471 Remote Similarity NPC177022
0.6429 Remote Similarity NPC128335
0.6429 Remote Similarity NPC252154
0.6429 Remote Similarity NPC190117
0.6364 Remote Similarity NPC2724
0.6333 Remote Similarity NPC110884
0.6333 Remote Similarity NPC151140
0.6333 Remote Similarity NPC122768
0.6333 Remote Similarity NPC104195
0.6333 Remote Similarity NPC61066
0.6296 Remote Similarity NPC114270
0.625 Remote Similarity NPC152773
0.6207 Remote Similarity NPC324353
0.6207 Remote Similarity NPC320326
0.6129 Remote Similarity NPC147096
0.6129 Remote Similarity NPC236797
0.6129 Remote Similarity NPC185041
0.6129 Remote Similarity NPC24506
0.6129 Remote Similarity NPC163556
0.6129 Remote Similarity NPC112242
0.6129 Remote Similarity NPC225783
0.6111 Remote Similarity NPC221022
0.6111 Remote Similarity NPC222792
0.6111 Remote Similarity NPC316217
0.6071 Remote Similarity NPC304927
0.6071 Remote Similarity NPC304786
0.6071 Remote Similarity NPC289974
0.6 Remote Similarity NPC281943
0.6 Remote Similarity NPC238135
0.6 Remote Similarity NPC317739
0.6 Remote Similarity NPC325345
0.6 Remote Similarity NPC261397
0.6 Remote Similarity NPC301586
0.6 Remote Similarity NPC33415
0.5938 Remote Similarity NPC122962
0.5938 Remote Similarity NPC280532
0.5938 Remote Similarity NPC126915
0.5926 Remote Similarity NPC133819
0.5862 Remote Similarity NPC230726
0.5806 Remote Similarity NPC270334
0.5769 Remote Similarity NPC61373
0.5758 Remote Similarity NPC205141
0.5758 Remote Similarity NPC139131
0.5758 Remote Similarity NPC185538
0.5758 Remote Similarity NPC272998
0.5758 Remote Similarity NPC181516
0.5758 Remote Similarity NPC1748
0.5758 Remote Similarity NPC319034
0.5758 Remote Similarity NPC193062
0.5758 Remote Similarity NPC66124
0.5758 Remote Similarity NPC291158
0.5758 Remote Similarity NPC72324
0.5714 Remote Similarity NPC318912
0.5714 Remote Similarity NPC157340
0.5714 Remote Similarity NPC237965
0.5714 Remote Similarity NPC84750
0.5667 Remote Similarity NPC272307
0.5625 Remote Similarity NPC242117
0.5625 Remote Similarity NPC198126
0.5625 Remote Similarity NPC21374
0.56 Remote Similarity NPC34153
0.56 Remote Similarity NPC328688

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC256186 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
0.7727 Intermediate Similarity NPD8223 Approved
0.6667 Remote Similarity NPD8224 Approved
0.6429 Remote Similarity NPD57 Approved
0.6296 Remote Similarity NPD8225 Phase 3
0.6129 Remote Similarity NPD8794 Clinical (unspecified phase)
0.6071 Remote Similarity NPD8956 Approved
0.6 Remote Similarity NPD8988 Clinical (unspecified phase)
0.6 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5758 Remote Similarity NPD2272 Approved
0.5758 Remote Similarity NPD5383 Approved
0.5714 Remote Similarity NPD8226 Approved
0.5625 Remote Similarity NPD8618 Approved

Structure

External Identifiers

PubChem CID   31260
ChEMBL   CHEMBL372396
ZINC  

Physicochemical Properties

Molecular Weight:  88.09
ALogP:  -0.1638
MLogP:  1.9
XLogP:  1.359
# Rotatable Bonds:  5
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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