3-Octen-1-OL

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	e7b642f2-1399-4524-a74d-aabc05c0635e
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name	(E)-oct-3-en-1-ol
SMILES (Canonical)	CCCCC=CCCO
SMILES (Isomeric)	CCCC/C=C/CCO
InChI	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+
InChI Key	YDXQPTHHAPCTPP-AATRIKPKSA-N
Popularity	23 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈H₁₆O
Molecular Weight	128.21 g/mol
Exact Mass	128.120115130 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.40
Atomic LogP (AlogP)	2.12
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	5

Synonyms

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oct-3-en-1-ol

3-Octen-1-ol, (3E)-

(E)-3-Octen-1-ol

(E)-Oct-3-en-1-ol

20125-85-3

18185-81-4

trans-3-Octen-1-Ol

(3E)-oct-3-en-1-ol

(3E)-3-Octen-1-ol

3-Octen-1-ol, (E)-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.9621	96.21%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5290	52.90%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.7904	79.04%
OATP1B3 inhibitior	+	0.9073	90.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8865	88.65%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.7177	71.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7528	75.28%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.9207	92.07%
CYP2C19 inhibition	-	0.9196	91.96%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.5408	54.08%
CYP2C8 inhibition	-	0.9694	96.94%
CYP inhibitory promiscuity	-	0.8613	86.13%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.7440	74.40%
Eye corrosion	+	0.9077	90.77%
Eye irritation	+	0.9901	99.01%
Skin irritation	+	0.8762	87.62%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6851	68.51%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5493	54.93%
skin sensitisation	+	0.8327	83.27%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6247	62.47%
Acute Oral Toxicity (c)	III	0.7997	79.97%
Estrogen receptor binding	-	0.9679	96.79%
Androgen receptor binding	-	0.8996	89.96%
Thyroid receptor binding	-	0.7988	79.88%
Glucocorticoid receptor binding	-	0.8587	85.87%
Aromatase binding	-	0.9397	93.97%
PPAR gamma	-	0.8310	83.10%
Honey bee toxicity	-	0.9939	99.39%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7398	73.98%
Fish aquatic toxicity	+	0.7431	74.31%

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
CHEMBL3060	Q9Y345	Glycine transporter 2	91.59%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	89.27%	87.45%
CHEMBL2581	P07339	Cathepsin D	88.35%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.24%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.18%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.86%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.81%	92.86%
CHEMBL1907	P15144	Aminopeptidase N	80.16%	93.31%

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.

Rosmarinus officinalis