Natural Product: NPC242117

Natural Product ID:  NPC242117
Common Name:   3-Methylbut-2-En-1-Ol
IUPAC Name:   3-methylbut-2-en-1-ol
Synonyms:  
Molecular Formula:   C5H10O
Standard InCHIKey:  ASUAYTHWZCLXAN-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Canonical SMILES:  OCC=C(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
NPO21830 Buddleja cordata Species Scrophulariaceae Eukaryota UNPD*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO252 Hoffmannia strigillosa Species Rubiaceae Eukaryota UNPD*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO9934 Mycobacterium leprae Species Mycobacteriaceae Bacteria UNPD*
NPO22230 Rhodiola crenulata Species Crassulaceae Eukaryota TM-MC*
NPO13585 Rapanea lancifolia Species Primulaceae Eukaryota UNPD*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO10783 Syncarpia hillii Species Myrtaceae Eukaryota UNPD*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO13281 Salvia hispanica Species Lamiaceae Eukaryota UNPD*
NPO28777 Ardisiae japonicae NA NA NA TCMID*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO12916 Radix et rhizoma rhodiolae Species Lymnaeidae Eukaryota TCMID*
NPO28777 Ardisiae japonicae NA NA NA HerDing*
NPO6360 Xenoacremonium recifei Species Nectriaceae Eukaryota UNPD*
NPO14578 Prorocentrum micans Species Prorocentraceae Eukaryota UNPD*
NPO13671 Ononis vaginalis Species Fabaceae Eukaryota UNPD*
NPO1834 Atalantia racemosa Species Rutaceae Eukaryota UNPD*
NPO3492 Negombata magnifica Species Latrunculiidae Eukaryota UNPD*
NPO12700 Diospyros eriantha Species Ebenaceae Eukaryota UNPD*
NPO11848 Lemaireocereus griseus Species Cactaceae Eukaryota UNPD*
NPO12855 Alkanna cappadocica Species Boraginaceae Eukaryota UNPD*
NPO13478 Scorzonera pseudodivaricata Species Asteraceae Eukaryota UNPD*
NPO12196 Buphane fischeri NA NA NA UNPD*
NPO5930 Crambe tatarica Species Brassicaceae Eukaryota UNPD*
NPO24390.1 Juniperus rigida var. conferta Varieties Cupressaceae Eukaryota UNPD*
NPO2398 Millettia erythrocalyx Species Fabaceae Eukaryota UNPD*
NPO13030 Artemisia dentata Species Asteraceae Eukaryota UNPD*
NPO8928 Pteris semipinnata Species Pteridaceae Eukaryota UNPD*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota UNPD*
NPO9313 Fritillaria ningguoensis Species Liliaceae Eukaryota UNPD*
NPO29575 Ardisiae japonicae herba NA NA NA TCMSP*
NPO13736 Cnidii fructus NA NA NA TCMSP*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 5494.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 611.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 55815.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22414.1 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 19976.6 nM PubChem BioAssay data set
NPT2 Others Unspecified LC50 > 100000 nM 25205194
NPT2 Others Unspecified Potency 5.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 31387.1 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 NPC242117 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
0.7879 Intermediate Similarity NPC250734
0.7778 Intermediate Similarity NPC103213
0.7778 Intermediate Similarity NPC255042
0.7778 Intermediate Similarity NPC29091
0.7778 Intermediate Similarity NPC182840
0.7647 Intermediate Similarity NPC58957
0.7368 Intermediate Similarity NPC269823
0.7241 Intermediate Similarity NPC306009
0.7179 Intermediate Similarity NPC318351
0.7179 Intermediate Similarity NPC213538
0.7179 Intermediate Similarity NPC256766
0.7 Intermediate Similarity NPC116934
0.697 Remote Similarity NPC28077
0.6944 Remote Similarity NPC308418
0.6857 Remote Similarity NPC81989
0.6842 Remote Similarity NPC15934
0.6829 Remote Similarity NPC138935
0.6757 Remote Similarity NPC314888
0.6667 Remote Similarity NPC160628
0.6667 Remote Similarity NPC140501
0.6571 Remote Similarity NPC63121
0.6571 Remote Similarity NPC197356
0.6486 Remote Similarity NPC79544
0.6341 Remote Similarity NPC304151
0.6341 Remote Similarity NPC206906
0.6286 Remote Similarity NPC273054
0.6222 Remote Similarity NPC267110
0.6111 Remote Similarity NPC109034
0.6087 Remote Similarity NPC182102
0.6087 Remote Similarity NPC26960
0.6087 Remote Similarity NPC474460
0.6 Remote Similarity NPC88839
0.6 Remote Similarity NPC110344
0.5957 Remote Similarity NPC474495
0.5957 Remote Similarity NPC473672
0.5957 Remote Similarity NPC244038
0.5909 Remote Similarity NPC269074
0.5897 Remote Similarity NPC174396
0.5854 Remote Similarity NPC56917
0.5833 Remote Similarity NPC35756
0.5814 Remote Similarity NPC470439
0.5789 Remote Similarity NPC60675
0.5789 Remote Similarity NPC297363
0.5778 Remote Similarity NPC180575
0.575 Remote Similarity NPC40434
0.575 Remote Similarity NPC34873
0.575 Remote Similarity NPC63598
0.5714 Remote Similarity NPC474496
0.5682 Remote Similarity NPC304079
0.5682 Remote Similarity NPC6963
0.5667 Remote Similarity NPC294703
0.5625 Remote Similarity NPC94144
0.5625 Remote Similarity NPC256186
0.5625 Remote Similarity NPC87529
0.5625 Remote Similarity NPC23071
0.561 Remote Similarity NPC306850
0.56 Remote Similarity NPC189677

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC242117 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
0.6667 Remote Similarity NPD4265 Approved

Structure

External Identifiers

PubChem CID   11173
ChEMBL   CHEMBL3184952
ZINC  

Physicochemical Properties

Molecular Weight:  86.07
ALogP:  1.1075
MLogP:  1.9
XLogP:  0.702
# Rotatable Bonds:  4
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs