1-Octacosanol

Details

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Internal ID 525aa5f5-fa10-4dce-b9a2-4c72193148cb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name octacosan-1-ol
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
InChI Key CNNRPFQICPFDPO-UHFFFAOYSA-N
Popularity 505 references in papers

Physical and Chemical Properties

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Molecular Formula C28H58O
Molecular Weight 410.80 g/mol
Exact Mass 410.448766469 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 13.80
Atomic LogP (AlogP) 10.14
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 26

Synonyms

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Octacosanol
Octacosan-1-ol
557-61-9
Montanyl alcohol
Cluytyl alcohol
Octacosyl alcohol
n-Octacosanol
Octanosol
OCTACOSANOL-1
NSC 10770
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-Octacosanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 + 0.5114 51.14%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Lysosomes 0.7017 70.17%
OATP2B1 inhibitior - 0.8529 85.29%
OATP1B1 inhibitior + 0.9187 91.87%
OATP1B3 inhibitior + 0.8824 88.24%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8029 80.29%
P-glycoprotein inhibitior - 0.8638 86.38%
P-glycoprotein substrate - 0.9503 95.03%
CYP3A4 substrate - 0.7564 75.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7296 72.96%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8798 87.98%
CYP2C19 inhibition - 0.9330 93.30%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.9552 95.52%
CYP inhibitory promiscuity - 0.8928 89.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.7292 72.92%
Eye corrosion + 0.7309 73.09%
Eye irritation + 0.7941 79.41%
Skin irritation + 0.7609 76.09%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6855 68.55%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5312 53.12%
skin sensitisation + 0.8750 87.50%
Respiratory toxicity - 0.9556 95.56%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity + 0.6444 64.44%
Acute Oral Toxicity (c) III 0.8548 85.48%
Estrogen receptor binding - 0.6941 69.41%
Androgen receptor binding - 0.8473 84.73%
Thyroid receptor binding - 0.5947 59.47%
Glucocorticoid receptor binding - 0.7500 75.00%
Aromatase binding - 0.6903 69.03%
PPAR gamma - 0.7188 71.88%
Honey bee toxicity - 0.9967 99.67%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.5057 50.57%
Fish aquatic toxicity + 0.7179 71.79%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293235 P02545 Prelamin-A/C 2.5 nM
354.8 nM
Potency
Potency
via Super-PRED
via Super-PRED
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 12.6 nM
Potency
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2885 P07451 Carbonic anhydrase III 94.65% 87.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.94% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.31% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.30% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.12% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 90.28% 89.63%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.08% 91.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.66% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.08% 85.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.66% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.40% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.02% 97.79%

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.
Acanthus ilicifolius
Adenanthera pavonina
Annona squamosa
Artemisia annua
Artemisia gmelinii
Bauhinia racemosa
Biancaea sappan
Broussonetia papyrifera
Calamagrostis epigejos
Cassia fistula
Cassia javanica
Cedrela odorata
Citrullus colocynthis
Citrus aurantiifolia
Clematis montana
Clematis tangutica
Clerodendrum colebrookianum
Clerodendrum splendens
Commelina undulata
Convolvulus prostratus
Crataegus monogyna
Croton nepetifolius
Dichrostachys cinerea
Entada abyssinica
Erythrina mildbraedii
Eucalyptus globulus
Eugenia uniflora
Eupatorium fortunei
Euphorbia corollata
Euphorbia ebracteolata
Euphorbia helioscopia
Euphorbia indica
Euphorbia macroclada
Euphorbia myrsinites
Euphorbia piscatoria
Euphorbia pseudocactus
Euphorbia pulcherrima
Firmiana simplex
Fordia fruticosa
Ginkgo biloba
Gmelina arborea
Gmelina vitiensis
Gynura japonica
Hibiscus cannabinus
Hibiscus syriacus
Holoptelea integrifolia
Hymenidium lindleyanum
Hypericum erectum
Hypericum perforatum
Jatropha maheshwarii
Jatropha mollissima
Launaea aspleniifolia
Lotus pedunculatus
Lysimachia clethroides
Mangifera indica
Melia azedarach
Melochia tomentosa
Monanthotaxis congoensis
Murraya paniculata
Neolitsea zeylanica
Operculina turpethum
Ophiopogon intermedius
Petersianthus macrocarpus
Platycladus orientalis
Populus tremuloides
Primula vulgaris
Prosopis glandulosa
Prumnopitys ferruginea
Prunus laurocerasus
Quassia undulata
Reinwardtiodendron anamalaiense
Rhizophora apiculata
Sambucus nigra
Senecio burtonii
Senegalia modesta
Senna petersiana
Senna santanderensis
Senna siamea
Senna sophera
Sesbania grandiflora
Sophora mollis
Suregada lanceolata
Symphyopappus compressus
Tinospora cordifolia
Tradescantia virginiana
Triticum turgidum subsp. durum
Virola peruviana
Vismia micrantha
Vitex divaricata
Wikstroemia chamaedaphne

Cross-Links

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PubChem 68406
NPASS NPC185538
LOTUS LTS0049071
wikiData Q3631024