(E,R)-3,7-Dimethylocta-2,7-diene-1,6-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

Top

Internal ID	5c89c33a-f808-492a-b345-4ebe503ecc4e
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name	(2E,6R)-3,7-dimethylocta-2,7-diene-1,6-diol
SMILES (Canonical)	CC(=C)C(CCC(=CCO)C)O
SMILES (Isomeric)	CC(=C)[C@@H](CC/C(=C/CO)/C)O
InChI	InChI=1S/C10H18O2/c1-8(2)10(12)5-4-9(3)6-7-11/h6,10-12H,1,4-5,7H2,2-3H3/b9-6+/t10-/m1/s1
InChI Key	FRUCUVNBDSNCEC-OLKPEBQYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₀H₁₈O₂
Molecular Weight	170.25 g/mol
Exact Mass	170.130679813 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	1.90
Atomic LogP (AlogP)	1.64
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	5

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.7438	74.38%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4516	45.16%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.9300	93.00%
CYP3A4 substrate	-	0.6023	60.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7295	72.95%
CYP3A4 inhibition	-	0.7054	70.54%
CYP2C9 inhibition	-	0.8897	88.97%
CYP2C19 inhibition	-	0.8912	89.12%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.6909	69.09%
CYP2C8 inhibition	-	0.9770	97.70%
CYP inhibitory promiscuity	-	0.8124	81.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7351	73.51%
Eye corrosion	-	0.7718	77.18%
Eye irritation	+	0.9135	91.35%
Skin irritation	-	0.7556	75.56%
Skin corrosion	-	0.9787	97.87%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6004	60.04%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6716	67.16%
skin sensitisation	+	0.7247	72.47%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5578	55.78%
Acute Oral Toxicity (c)	III	0.7318	73.18%
Estrogen receptor binding	-	0.9405	94.05%
Androgen receptor binding	-	0.8674	86.74%
Thyroid receptor binding	-	0.8487	84.87%
Glucocorticoid receptor binding	-	0.7695	76.95%
Aromatase binding	-	0.8804	88.04%
PPAR gamma	-	0.8147	81.47%
Honey bee toxicity	-	0.9162	91.62%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8514	85.14%

Targets

Top

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	89.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.21%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.67%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.11%	97.29%

Plants that contains it

Top

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.

Nephelium ramboutan-ake