Hotrienol

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	4ea0b2ab-a7ca-4fc3-87e6-b7cd41466bcd
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name	(5E)-3,7-dimethylocta-1,5,7-trien-3-ol
SMILES (Canonical)	CC(=C)C=CCC(C)(C=C)O
SMILES (Isomeric)	CC(=C)/C=C/CC(C)(C=C)O
InChI	InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+
InChI Key	ZJIQIJIQBTVTDY-VOTSOKGWSA-N
Popularity	13 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₆O
Molecular Weight	152.23 g/mol
Exact Mass	152.120115130 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.80
Atomic LogP (AlogP)	2.45
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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3,7-Dimethyl-1,5,7-octatrien-3-ol

3,7-Dimethylocta-1,5,7-trien-3-ol

20053-88-7

(5E)-3,7-dimethylocta-1,5,7-trien-3-ol

29957-43-5

1,5,7-Octatrien-3-ol, 3,7-dimethyl-

EINECS 258-818-0

53834-70-1

UNII-178N3EI4PV

178N3EI4PV

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	+	0.9830	98.30%
Caco-2	+	0.8525	85.25%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5403	54.03%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8320	83.20%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9620	96.20%
CYP3A4 substrate	-	0.6048	60.48%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.7761	77.61%
CYP3A4 inhibition	-	0.7679	76.79%
CYP2C9 inhibition	-	0.8460	84.60%
CYP2C19 inhibition	-	0.6342	63.42%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.7745	77.45%
CYP2C8 inhibition	-	0.9069	90.69%
CYP inhibitory promiscuity	-	0.8327	83.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6083	60.83%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.7911	79.11%
Eye irritation	+	0.9647	96.47%
Skin irritation	+	0.6958	69.58%
Skin corrosion	-	0.8731	87.31%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7553	75.53%
Micronuclear	-	0.9241	92.41%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.9141	91.41%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.7946	79.46%
Nephrotoxicity	+	0.6285	62.85%
Acute Oral Toxicity (c)	III	0.8199	81.99%
Estrogen receptor binding	-	0.8787	87.87%
Androgen receptor binding	-	0.8583	85.83%
Thyroid receptor binding	-	0.8365	83.65%
Glucocorticoid receptor binding	-	0.6616	66.16%
Aromatase binding	-	0.9019	90.19%
PPAR gamma	-	0.7578	75.78%
Honey bee toxicity	-	0.8896	88.96%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4738	47.38%

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
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.74%	90.93%
CHEMBL1951	P21397	Monoamine oxidase A	88.77%	91.49%
CHEMBL1977	P11473	Vitamin D receptor	87.64%	99.43%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.70%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.19%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.81%	89.34%

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.

Zanthoxylum bungeanum

Zanthoxylum schinifolium