5,7-Dodecadiyne-1,12-diol

Details

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Internal ID 10c743dc-401d-4cd3-9cef-54a073851d16
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name dodeca-5,7-diyne-1,12-diol
SMILES (Canonical) C(CCO)CC#CC#CCCCCO
SMILES (Isomeric) C(CCO)CC#CC#CCCCCO
InChI InChI=1S/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,5-12H2
InChI Key SEWYHOMCDKWYEF-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C12H18O2
Molecular Weight 194.27 g/mol
Exact Mass 194.130679813 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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74602-32-7
dodeca-5,7-diyne-1,12-diol
5,7-Dodecadiyn-1,12-diol
SCHEMBL302841
DTXSID40225578
5,7-Dodecadiyne-1,12-diol #
MFCD00078343
AKOS006223162
CS-0455430
FT-0619854

2D Structure

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2D Structure of 5,7-Dodecadiyne-1,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9123 91.23%
Caco-2 - 0.5351 53.51%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5236 52.36%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.9286 92.86%
OATP1B3 inhibitior + 0.9473 94.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9184 91.84%
P-glycoprotein inhibitior - 0.9668 96.68%
P-glycoprotein substrate - 0.9755 97.55%
CYP3A4 substrate - 0.7110 71.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7269 72.69%
CYP3A4 inhibition - 0.9125 91.25%
CYP2C9 inhibition - 0.8277 82.77%
CYP2C19 inhibition - 0.9260 92.60%
CYP2D6 inhibition - 0.9673 96.73%
CYP1A2 inhibition - 0.7397 73.97%
CYP2C8 inhibition - 0.9269 92.69%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5056 50.56%
Eye corrosion + 0.9593 95.93%
Eye irritation + 0.9696 96.96%
Skin irritation + 0.6363 63.63%
Skin corrosion + 0.5815 58.15%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5250 52.50%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5393 53.93%
skin sensitisation + 0.4730 47.30%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.6520 65.20%
Acute Oral Toxicity (c) II 0.5333 53.33%
Estrogen receptor binding - 0.7899 78.99%
Androgen receptor binding - 0.6572 65.72%
Thyroid receptor binding - 0.7170 71.70%
Glucocorticoid receptor binding - 0.7751 77.51%
Aromatase binding - 0.7183 71.83%
PPAR gamma - 0.7167 71.67%
Honey bee toxicity - 0.9180 91.80%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.8881 88.81%
Fish aquatic toxicity - 0.9317 93.17%

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 87.61% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 86.12% 87.45%

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.
Panax ginseng

Cross-Links

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PubChem 560878
NPASS NPC82586