2,4-Pentadien-1-ol, 3-ethyl-, (2Z)-

Details

• Internal ID: 9796cef4-4c65-4c5d-bf18-2a82145d280e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: (2E)-3-ethylpenta-2,4-dien-1-ol
• SMILES (Canonical): CCC(=CCO)C=C
• SMILES (Isomeric): CC/C(=C\CO)/C=C
• InChI: InChI=1S/C7H12O/c1-3-7(4-2)5-6-8/h3,5,8H,1,4,6H2,2H3/b7-5-
• InChI Key: SALZUZSIQDLWMV-ALCCZGGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O
• Molecular Weight: 112.17 g/mol
• Exact Mass: 112.088815002 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SALZUZSIQDLWMV-ALCCZGGFSA-N
• (2E)-3-Ethyl-2,4-pentadien-1-ol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	+	0.9363	93.63%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6350	63.50%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9280	92.80%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9782	97.82%
CYP3A4 substrate	-	0.7219	72.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7621	76.21%
CYP3A4 inhibition	-	0.8312	83.12%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.8532	85.32%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.7438	74.38%
CYP2C8 inhibition	-	0.9195	91.95%
CYP inhibitory promiscuity	-	0.6325	63.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5455	54.55%
Eye corrosion	+	0.7668	76.68%
Eye irritation	+	0.9829	98.29%
Skin irritation	+	0.5998	59.98%
Skin corrosion	-	0.8267	82.67%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6219	62.19%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	+	0.6735	67.35%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5991	59.91%
Acute Oral Toxicity (c)	III	0.5302	53.02%
Estrogen receptor binding	-	0.9134	91.34%
Androgen receptor binding	-	0.8952	89.52%
Thyroid receptor binding	-	0.9245	92.45%
Glucocorticoid receptor binding	-	0.8330	83.30%
Aromatase binding	-	0.8078	80.78%
PPAR gamma	-	0.8788	87.88%
Honey bee toxicity	-	0.9444	94.44%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.8567	85.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1977	P11473	Vitamin D receptor	90.16%	99.43%
CHEMBL4040	P28482	MAP kinase ERK2	88.12%	83.82%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.03%	83.57%
CHEMBL2885	P07451	Carbonic anhydrase III	82.12%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.61%	96.09%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 5364723
• NPASS: NPC184792