1-(3-Hydroxybut-1-en-1-yl)-2,6,6-trimethylcyclohexane-1,2,4-triol

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	a3c141a3-5d2c-4383-be0e-8c26f1a184bf
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol
SMILES (Canonical)	CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)O
SMILES (Isomeric)	CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)O
InChI	InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3
InChI Key	CTCKPFXFWVNGLG-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₂₄O₄
Molecular Weight	244.33 g/mol
Exact Mass	244.16745924 g/mol
Topological Polar Surface Area (TPSA)	80.90 Å²
XlogP	0.10
Atomic LogP (AlogP)	0.59
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	2

Synonyms

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276870-26-9

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	+	0.8672	86.72%
Caco-2	+	0.5573	55.73%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6551	65.51%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9500	95.00%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8579	85.79%
P-glycoprotein inhibitior	-	0.9640	96.40%
P-glycoprotein substrate	-	0.8888	88.88%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7872	78.72%
CYP2D6 substrate	-	0.7834	78.34%
CYP3A4 inhibition	-	0.8546	85.46%
CYP2C9 inhibition	-	0.8809	88.09%
CYP2C19 inhibition	-	0.8544	85.44%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.8660	86.60%
CYP2C8 inhibition	-	0.9686	96.86%
CYP inhibitory promiscuity	-	0.9591	95.91%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.6436	64.36%
Skin irritation	-	0.6268	62.68%
Skin corrosion	-	0.8591	85.91%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7795	77.95%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5600	56.00%
skin sensitisation	+	0.4739	47.39%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7976	79.76%
Acute Oral Toxicity (c)	III	0.6457	64.57%
Estrogen receptor binding	-	0.6631	66.31%
Androgen receptor binding	-	0.5230	52.30%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	-	0.4655	46.55%
Aromatase binding	-	0.6324	63.24%
PPAR gamma	-	0.7337	73.37%
Honey bee toxicity	-	0.7522	75.22%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8595	85.95%

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	94.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.92%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	93.73%	90.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.99%	85.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.90%	85.14%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.52%	95.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.58%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.76%	92.86%

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.