3-Octanol

Details

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Internal ID a4fc5722-7a14-410a-82ff-69ab2886344d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name octan-3-ol
SMILES (Canonical) CCCCCC(CC)O
SMILES (Isomeric) CCCCCC(CC)O
InChI InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChI Key NMRPBPVERJPACX-UHFFFAOYSA-N
Popularity 650 references in papers

Physical and Chemical Properties

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Molecular Formula C8H18O
Molecular Weight 130.23 g/mol
Exact Mass 130.135765193 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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Octan-3-ol
589-98-0
1-Ethylhexanol
Amyl ethyl carbinol
Ethyl-n-amylcarbinol
Ethylamylcarbinol
Octanol-3
Ethyl amyl carbinol
Amylethylcarbinol
D-n-Octanol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Octanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.9478 94.78%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4494 44.94%
OATP2B1 inhibitior - 0.8407 84.07%
OATP1B1 inhibitior + 0.9411 94.11%
OATP1B3 inhibitior + 0.9044 90.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9129 91.29%
P-glycoprotein inhibitior - 0.9855 98.55%
P-glycoprotein substrate - 0.8899 88.99%
CYP3A4 substrate - 0.7112 71.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6625 66.25%
CYP3A4 inhibition - 0.9496 94.96%
CYP2C9 inhibition - 0.8890 88.90%
CYP2C19 inhibition - 0.9274 92.74%
CYP2D6 inhibition - 0.9254 92.54%
CYP1A2 inhibition + 0.6301 63.01%
CYP2C8 inhibition - 0.9777 97.77%
CYP inhibitory promiscuity - 0.8578 85.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.7457 74.57%
Eye corrosion + 0.8508 85.08%
Eye irritation + 0.9865 98.65%
Skin irritation + 0.5439 54.39%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6101 61.01%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6083 60.83%
skin sensitisation + 0.9584 95.84%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.8409 84.09%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5416 54.16%
Acute Oral Toxicity (c) III 0.8149 81.49%
Estrogen receptor binding - 0.9137 91.37%
Androgen receptor binding - 0.8117 81.17%
Thyroid receptor binding - 0.7511 75.11%
Glucocorticoid receptor binding - 0.8838 88.38%
Aromatase binding - 0.9379 93.79%
PPAR gamma - 0.8671 86.71%
Honey bee toxicity - 0.9880 98.80%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.6171 61.71%
Fish aquatic toxicity + 0.7676 76.76%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.41% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.64% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.61% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.22% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.82% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.30% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 86.36% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.58% 92.08%
CHEMBL1907 P15144 Aminopeptidase N 85.28% 93.31%
CHEMBL2885 P07451 Carbonic anhydrase III 84.66% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.10% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.39% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.40% 98.75%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.51% 90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Achyrospermum africanum
Agastache rugosa
Aloysia citrodora
Angelica dahurica
Artemisia argyi
Artemisia capillaris
Artemisia montana
Artemisia princeps
Camellia sinensis
Cannabis sativa
Capillipedium parviflorum
Carica papaya
Cedronella canariensis
Cedrus atlantica
Citrus × aurantium
Clinopodium brownei
Clinopodium congestum
Clinopodium grandiflorum
Clinopodium nepeta subsp. spruneri
Clinopodium suaveolens
Cocos nucifera
Codonopsis pilosula
Conioselinum anthriscoides
Cunila microcephala
Elsholtzia ciliata
Elsholtzia splendens
Ephedra sinica
Hamamelis virginiana
Hyssopus officinalis
Lepechinia chamaedryoides
Ligusticum striatum
Lycium barbarum
Lycium chinense
Mentha × piperita
Mentha aquatica
Mentha arvensis
Mentha canadensis
Mentha pulegium
Mentha spicata
Mentha suaveolens
Micromeria sinaica
Minthostachys glabrescens
Monarda fistulosa
Mosla chinensis
Nepeta tenuifolia
Ocimum americanum
Ocimum gratissimum subsp. gratissimum
Origanum × adanense
Origanum dictamnus
Origanum laevigatum
Origanum minutiflorum
Origanum sipyleum
Origanum syriacum
Origanum vulgare
Panax quinquefolius
Perilla frutescens
Perilla frutescens var. hirtella
Phaseolus vulgaris
Phyla nodiflora
Phyllanthus emblica
Pimenta racemosa
Plectranthus ovatus
Polygala senega
Pycnanthemum floridanum
Rhanterium epapposum
Rosmarinus officinalis
Salvia cinnabarina
Salvia dorisiana
Saposhnikovia divaricata
Satureja wiedemanniana
Scutellaria barbata
Sideritis lyciae
Stevia rebaudiana
Tanacetum millefolium
Taxus cuspidata
Teucrium pseudoscorodonia
Teucrium salviastrum
Thymus × citriodorus
Thymus eigii
Thymus funkii
Thymus quinquecostatus
Thymus riatarum
Thymus saturejoides
Thymus schimperi
Thymus vulgaris
Thymus willkommii
Vaccinium macrocarpon
Vitex trifolia
Vitis vinifera
Zingiber mioga

Cross-Links

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PubChem 11527
NPASS NPC122962
LOTUS LTS0055953
wikiData Q27154917