(3E,6S)-2,6-Dimethylocta-3,7-diene-2,6-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

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Internal ID	ea41daae-1119-41c8-9747-73e65c61a4a8
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name	(3E,6S)-2,6-dimethylocta-3,7-diene-2,6-diol
SMILES (Canonical)	CC(C)(C=CCC(C)(C=C)O)O
SMILES (Isomeric)	C[C@](C/C=C/C(C)(C)O)(C=C)O
InChI	InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+/t10-/m1/s1
InChI Key	QEOHJVNDENHRCH-VQCYPWCPSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈O₂
Molecular Weight	170.25 g/mol
Exact Mass	170.130679813 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	1.10
Atomic LogP (AlogP)	1.64
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

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(3E,6S)-2,6-Dimethylocta-3,7-diene-2,6-diol

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	+	0.9726	97.26%
Caco-2	+	0.8685	86.85%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4369	43.69%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6960	69.60%
P-glycoprotein inhibitior	-	0.9721	97.21%
P-glycoprotein substrate	-	0.9818	98.18%
CYP3A4 substrate	-	0.6123	61.23%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7612	76.12%
CYP3A4 inhibition	-	0.7501	75.01%
CYP2C9 inhibition	-	0.8574	85.74%
CYP2C19 inhibition	-	0.6436	64.36%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8166	81.66%
CYP2C8 inhibition	-	0.9365	93.65%
CYP inhibitory promiscuity	-	0.7776	77.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5183	51.83%
Carcinogenicity (trinary)	Non-required	0.6565	65.65%
Eye corrosion	+	0.4682	46.82%
Eye irritation	+	0.8239	82.39%
Skin irritation	+	0.7093	70.93%
Skin corrosion	-	0.6793	67.93%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7696	76.96%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.9263	92.63%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.7810	78.10%
Nephrotoxicity	+	0.5272	52.72%
Acute Oral Toxicity (c)	III	0.9168	91.68%
Estrogen receptor binding	-	0.8644	86.44%
Androgen receptor binding	-	0.9226	92.26%
Thyroid receptor binding	-	0.8385	83.85%
Glucocorticoid receptor binding	-	0.5555	55.55%
Aromatase binding	-	0.9180	91.80%
PPAR gamma	-	0.8938	89.38%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4750	47.50%

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	87.29%	90.93%
CHEMBL1977	P11473	Vitamin D receptor	85.55%	99.43%
CHEMBL3401	O75469	Pregnane X receptor	83.78%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.88%	96.95%

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.