2-(Y(E)-propenyl)-octa-4(E),6(Z)-diene-1,2diol

Details

• Internal ID: d5c09932-65b1-44cf-8870-8f6a089c85a5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (4E,6Z)-2-[(E)-prop-1-enyl]octa-4,6-diene-1,2-diol
• SMILES (Canonical): CC=CC=CCC(CO)(C=CC)O
• SMILES (Isomeric): C/C=C\C=C\CC(CO)(/C=C/C)O
• InChI: InChI=1S/C11H18O2/c1-3-5-6-7-9-11(13,10-12)8-4-2/h3-8,12-13H,9-10H2,1-2H3/b5-3-,7-6+,8-4+
• InChI Key: OXRRGRAFJNBWTL-UUFQSFJUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9700	97.00%
Caco-2	+	0.9286	92.86%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5412	54.12%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8395	83.95%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5812	58.12%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9329	93.29%
CYP3A4 substrate	-	0.6173	61.73%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8025	80.25%
CYP3A4 inhibition	-	0.8463	84.63%
CYP2C9 inhibition	-	0.8933	89.33%
CYP2C19 inhibition	-	0.8333	83.33%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.7510	75.10%
CYP2C8 inhibition	-	0.9318	93.18%
CYP inhibitory promiscuity	-	0.9092	90.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.7169	71.69%
Eye corrosion	-	0.7785	77.85%
Eye irritation	+	0.7664	76.64%
Skin irritation	-	0.5778	57.78%
Skin corrosion	-	0.9036	90.36%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5894	58.94%
Micronuclear	-	0.8968	89.68%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	+	0.6083	60.83%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5566	55.66%
Acute Oral Toxicity (c)	III	0.6248	62.48%
Estrogen receptor binding	-	0.5685	56.85%
Androgen receptor binding	-	0.8546	85.46%
Thyroid receptor binding	-	0.5633	56.33%
Glucocorticoid receptor binding	+	0.5460	54.60%
Aromatase binding	-	0.7960	79.60%
PPAR gamma	-	0.6990	69.90%
Honey bee toxicity	-	0.9375	93.75%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9437	94.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.98%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	83.44%	99.43%
CHEMBL2885	P07451	Carbonic anhydrase III	81.96%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10511649
• LOTUS: LTS0232823
• wikiData: Q77491439