(3R,6S)-2,6-Dimethyl-7-octene-2,3,6-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	877bd6f3-dba5-4bbf-b7d9-05e877e559c4
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name	(3R,6S)-2,6-dimethyloct-7-ene-2,3,6-triol
SMILES (Canonical)	CC(C)(C(CCC(C)(C=C)O)O)O
SMILES (Isomeric)	C[C@](CC[C@H](C(C)(C)O)O)(C=C)O
InChI	InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10-/m1/s1
InChI Key	CNYFGLAROLNGDG-PSASIEDQSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₂₀O₃
Molecular Weight	188.26 g/mol
Exact Mass	188.14124450 g/mol
Topological Polar Surface Area (TPSA)	60.70 Å²
XlogP	0.40
Atomic LogP (AlogP)	0.84
H-Bond Acceptor	3
H-Bond Donor	3
Rotatable Bonds	5

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	+	0.9578	95.78%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5365	53.65%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8916	89.16%
P-glycoprotein inhibitior	-	0.9804	98.04%
P-glycoprotein substrate	-	0.9416	94.16%
CYP3A4 substrate	-	0.6089	60.89%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	-	0.7719	77.19%
CYP2C9 inhibition	-	0.8230	82.30%
CYP2C19 inhibition	-	0.7940	79.40%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.7345	73.45%
CYP2C8 inhibition	-	0.9545	95.45%
CYP inhibitory promiscuity	-	0.8905	89.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.7202	72.02%
Eye corrosion	-	0.7955	79.55%
Eye irritation	-	0.7020	70.20%
Skin irritation	+	0.6773	67.73%
Skin corrosion	-	0.8338	83.38%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6768	67.68%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.8047	80.47%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6507	65.07%
Acute Oral Toxicity (c)	III	0.7166	71.66%
Estrogen receptor binding	-	0.8137	81.37%
Androgen receptor binding	-	0.8683	86.83%
Thyroid receptor binding	-	0.7195	71.95%
Glucocorticoid receptor binding	+	0.5543	55.43%
Aromatase binding	-	0.8705	87.05%
PPAR gamma	-	0.7842	78.42%
Honey bee toxicity	-	0.8747	87.47%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.7223	72.23%

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	89.73%	90.93%
CHEMBL2581	P07339	Cathepsin D	89.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.33%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.09%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	82.88%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.86%	97.29%

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.

Artemisia pedemontana subsp. assoana

Astragalus sempervirens

Calostephane divaricata