(3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol

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	3523ee1d-8e2f-4e7a-adb3-137e77253eb9
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name	(E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol
SMILES (Canonical)	CC=C(C)C(C(C)C(C(C)C)O)O
SMILES (Isomeric)	C/C=C(\C)/[C@@H]([C@H](C)[C@@H](C(C)C)O)O
InChI	InChI=1S/C11H22O2/c1-6-8(4)11(13)9(5)10(12)7(2)3/h6-7,9-13H,1-5H3/b8-6+/t9-,10-,11+/m1/s1
InChI Key	RBOXPRAUSNOGIX-ISSQGJDESA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₂₂O₂
Molecular Weight	186.29 g/mol
Exact Mass	186.161979940 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	2.60
Atomic LogP (AlogP)	1.97
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

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There are no found synonyms.

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	+	0.9776	97.76%
Caco-2	+	0.5632	56.32%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4736	47.36%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8330	83.30%
P-glycoprotein inhibitior	-	0.9631	96.31%
P-glycoprotein substrate	-	0.9560	95.60%
CYP3A4 substrate	-	0.6931	69.31%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7460	74.60%
CYP3A4 inhibition	-	0.7308	73.08%
CYP2C9 inhibition	-	0.6592	65.92%
CYP2C19 inhibition	-	0.7573	75.73%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	-	0.9911	99.11%
CYP inhibitory promiscuity	-	0.5144	51.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6132	61.32%
Eye corrosion	+	0.5000	50.00%
Eye irritation	-	0.8564	85.64%
Skin irritation	+	0.6487	64.87%
Skin corrosion	-	0.5159	51.59%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7243	72.43%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6050	60.50%
skin sensitisation	-	0.6314	63.14%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5481	54.81%
Acute Oral Toxicity (c)	III	0.6561	65.61%
Estrogen receptor binding	-	0.9245	92.45%
Androgen receptor binding	-	0.8284	82.84%
Thyroid receptor binding	-	0.7008	70.08%
Glucocorticoid receptor binding	-	0.8175	81.75%
Aromatase binding	-	0.9033	90.33%
PPAR gamma	-	0.8284	82.84%
Honey bee toxicity	-	0.8767	87.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.6019	60.19%

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.57%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.48%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%

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.