10-Hydroxy-4,6-decadiyn-3-one

Details

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Internal ID 81c2cd77-dc50-4ccc-8916-6d66589a1f33
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 10-hydroxydeca-4,6-diyn-3-one
SMILES (Canonical) CCC(=O)C#CC#CCCCO
SMILES (Isomeric) CCC(=O)C#CC#CCCCO
InChI InChI=1S/C10H12O2/c1-2-10(12)8-6-4-3-5-7-9-11/h11H,2,5,7,9H2,1H3
InChI Key IBRPHLYAQJSPHP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H12O2
Molecular Weight 164.20 g/mol
Exact Mass 164.083729621 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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10-hydroxy-deca-4,6-diyn-3-one

2D Structure

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2D Structure of 10-Hydroxy-4,6-decadiyn-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 + 0.4891 48.91%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.6968 69.68%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.9140 91.40%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8759 87.59%
P-glycoprotein inhibitior - 0.9729 97.29%
P-glycoprotein substrate - 0.8778 87.78%
CYP3A4 substrate - 0.5698 56.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8086 80.86%
CYP3A4 inhibition - 0.9072 90.72%
CYP2C9 inhibition - 0.8681 86.81%
CYP2C19 inhibition - 0.8800 88.00%
CYP2D6 inhibition - 0.9385 93.85%
CYP1A2 inhibition - 0.5096 50.96%
CYP2C8 inhibition - 0.8228 82.28%
CYP inhibitory promiscuity - 0.8985 89.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.6946 69.46%
Eye corrosion + 0.8599 85.99%
Eye irritation + 0.9390 93.90%
Skin irritation + 0.7185 71.85%
Skin corrosion + 0.6140 61.40%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7152 71.52%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5784 57.84%
skin sensitisation - 0.6109 61.09%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.8333 83.33%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity + 0.6712 67.12%
Acute Oral Toxicity (c) III 0.5381 53.81%
Estrogen receptor binding - 0.8397 83.97%
Androgen receptor binding - 0.6836 68.36%
Thyroid receptor binding - 0.8110 81.10%
Glucocorticoid receptor binding - 0.7541 75.41%
Aromatase binding - 0.7726 77.26%
PPAR gamma - 0.6499 64.99%
Honey bee toxicity - 0.9556 95.56%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.7555 75.55%
Fish aquatic toxicity - 0.9666 96.66%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.66% 99.17%
CHEMBL2581 P07339 Cathepsin D 88.94% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.73% 94.45%

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.
Erodiophyllum elderi

Cross-Links

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PubChem 24976954
LOTUS LTS0270626
wikiData Q105110760