3-Ethenyl-2,5-dimethylhex-5-ene-2,4-diol

Details

• Internal ID: ab5e976b-80bd-45c5-b532-041df58d6795
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
• SMILES (Canonical): CC(=C)C(C(C=C)C(C)(C)O)O
• SMILES (Isomeric): CC(=C)C(C(C=C)C(C)(C)O)O
• InChI: InChI=1S/C10H18O2/c1-6-8(10(4,5)12)9(11)7(2)3/h6,8-9,11-12H,1-2H2,3-5H3
• InChI Key: MNNUMABXOYEVSY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9662	96.62%
Caco-2	-	0.7411	74.11%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4422	44.22%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9389	93.89%
P-glycoprotein inhibitior	-	0.9410	94.10%
P-glycoprotein substrate	-	0.9492	94.92%
CYP3A4 substrate	-	0.6323	63.23%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7788	77.88%
CYP3A4 inhibition	-	0.7346	73.46%
CYP2C9 inhibition	-	0.6573	65.73%
CYP2C19 inhibition	-	0.6814	68.14%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.8335	83.35%
CYP2C8 inhibition	-	0.9661	96.61%
CYP inhibitory promiscuity	-	0.5725	57.25%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6102	61.02%
Eye corrosion	-	0.5645	56.45%
Eye irritation	+	0.8800	88.00%
Skin irritation	+	0.7259	72.59%
Skin corrosion	-	0.7075	70.75%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6800	68.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7800	78.00%
skin sensitisation	+	0.5553	55.53%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.7321	73.21%
Nephrotoxicity	+	0.6577	65.77%
Acute Oral Toxicity (c)	III	0.6986	69.86%
Estrogen receptor binding	-	0.8209	82.09%
Androgen receptor binding	-	0.9134	91.34%
Thyroid receptor binding	-	0.7283	72.83%
Glucocorticoid receptor binding	-	0.7534	75.34%
Aromatase binding	-	0.7781	77.81%
PPAR gamma	-	0.7595	75.95%
Honey bee toxicity	-	0.6100	61.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.3964	39.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.62%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.87%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.84%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.81%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.37%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.20%	97.29%

Plants that contains it

• Achillea filipendulina

Cross-Links

• PubChem: 21158012
• LOTUS: LTS0166400
• wikiData: Q105168493