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Dehydrosafynol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID af28e1ee-a19c-4485-a4c5-ce559a3b736b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol
SMILES (Canonical) CC=CC#CC#CC#CC#CC(CO)O
SMILES (Isomeric) C/C=C/C#CC#CC#CC#C[C@H](CO)O
InChI InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1
InChI Key CZFQZIRMRQWYEB-YWVDXFKGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H10O2
Molecular Weight 198.22 g/mol
Exact Mass 198.068079557 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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AC1NQY3W
(E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol
C08447
1540-85-8
(2R,11E)-11-Tridecene-3,5,7,9-tetrayne-1,2-diol
CHEBI:4370
DTXSID00415074
LMFA05000649
Q27106356

2D Structure

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2D Structure of Dehydrosafynol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9661 96.61%
Caco-2 - 0.9246 92.46%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5398 53.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9524 95.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9210 92.10%
P-glycoprotein inhibitior - 0.9616 96.16%
P-glycoprotein substrate - 0.9197 91.97%
CYP3A4 substrate - 0.6238 62.38%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8118 81.18%
CYP3A4 inhibition - 0.8811 88.11%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.7255 72.55%
CYP2C8 inhibition - 0.9562 95.62%
CYP inhibitory promiscuity - 0.8580 85.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6217 62.17%
Carcinogenicity (trinary) Non-required 0.7345 73.45%
Eye corrosion + 0.6457 64.57%
Eye irritation - 0.9098 90.98%
Skin irritation + 0.5500 55.00%
Skin corrosion - 0.5184 51.84%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5475 54.75%
Micronuclear - 0.8868 88.68%
Hepatotoxicity - 0.5108 51.08%
skin sensitisation - 0.5503 55.03%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.5980 59.80%
Acute Oral Toxicity (c) III 0.4634 46.34%
Estrogen receptor binding - 0.7220 72.20%
Androgen receptor binding - 0.7203 72.03%
Thyroid receptor binding + 0.6384 63.84%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.7151 71.51%
PPAR gamma - 0.5410 54.10%
Honey bee toxicity - 0.8274 82.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.8900 89.00%
Fish aquatic toxicity - 0.9463 94.63%

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 90.33% 96.09%
CHEMBL2581 P07339 Cathepsin D 82.10% 98.95%

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.
Carthamus tinctorius
Centaurea deusta
Nicotiana tabacum

Cross-Links

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PubChem 5281147
NPASS NPC1308
LOTUS LTS0046866
wikiData Q27106356