(2E,5E)-1,7-dihydroxy-3,7-dimethylocta-2,5-dien-4-one

Details

• Internal ID: 0a281553-e0f4-4140-9c2e-e32fbf33647e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2E,5E)-1,7-dihydroxy-3,7-dimethylocta-2,5-dien-4-one
• SMILES (Canonical): CC(=CCO)C(=O)C=CC(C)(C)O
• SMILES (Isomeric): C/C(=C\CO)/C(=O)/C=C/C(C)(C)O
• InChI: InChI=1S/C10H16O3/c1-8(5-7-11)9(12)4-6-10(2,3)13/h4-6,11,13H,7H2,1-3H3/b6-4+,8-5+
• InChI Key: MZBLACMUNJCJEH-HLQBBKRNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 3
• 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	+	0.9898	98.98%
Caco-2	+	0.8759	87.59%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7354	73.54%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8768	87.68%
P-glycoprotein inhibitior	-	0.9586	95.86%
P-glycoprotein substrate	-	0.9320	93.20%
CYP3A4 substrate	-	0.5982	59.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8912	89.12%
CYP3A4 inhibition	-	0.8637	86.37%
CYP2C9 inhibition	-	0.8102	81.02%
CYP2C19 inhibition	-	0.8023	80.23%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.8519	85.19%
CYP2C8 inhibition	-	0.9674	96.74%
CYP inhibitory promiscuity	-	0.6768	67.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5240	52.40%
Carcinogenicity (trinary)	Non-required	0.6606	66.06%
Eye corrosion	-	0.5753	57.53%
Eye irritation	+	0.9485	94.85%
Skin irritation	+	0.7049	70.49%
Skin corrosion	-	0.6491	64.91%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7328	73.28%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5807	58.07%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5683	56.83%
Acute Oral Toxicity (c)	III	0.6961	69.61%
Estrogen receptor binding	-	0.8991	89.91%
Androgen receptor binding	-	0.9036	90.36%
Thyroid receptor binding	-	0.8563	85.63%
Glucocorticoid receptor binding	-	0.7917	79.17%
Aromatase binding	-	0.9059	90.59%
PPAR gamma	-	0.8868	88.68%
Honey bee toxicity	-	0.9247	92.47%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.3722	37.22%

Targets

Proven Targets:

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	89.52%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.23%	89.34%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.13%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.59%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.33%	91.11%

Plants that contains it

• Artemisia biennis
• Mosla chinensis

Cross-Links

• PubChem: 13855812
• NPASS: NPC259189
• LOTUS: LTS0075994
• wikiData: Q105175349