(3E,6R)-6-hydroxy-6-methylocta-3,7-dien-2-one

Details

• Internal ID: 4695e614-8c23-44f3-8910-cb9851d03ee4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3E,6R)-6-hydroxy-6-methylocta-3,7-dien-2-one
• SMILES (Canonical): CC(=O)C=CCC(C)(C=C)O
• SMILES (Isomeric): CC(=O)/C=C/C[C@](C)(C=C)O
• InChI: InChI=1S/C9H14O2/c1-4-9(3,11)7-5-6-8(2)10/h4-6,11H,1,7H2,2-3H3/b6-5+/t9-/m0/s1
• InChI Key: PZFBSLPRWMFLJM-CYNONHLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₂
• Molecular Weight: 154.21 g/mol
• Exact Mass: 154.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8142	81.42%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5652	56.52%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7927	79.27%
P-glycoprotein inhibitior	-	0.9803	98.03%
P-glycoprotein substrate	-	0.9704	97.04%
CYP3A4 substrate	-	0.5770	57.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.7756	77.56%
CYP2C9 inhibition	-	0.9132	91.32%
CYP2C19 inhibition	-	0.7764	77.64%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.7694	76.94%
CYP2C8 inhibition	-	0.9325	93.25%
CYP inhibitory promiscuity	-	0.9416	94.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6083	60.83%
Carcinogenicity (trinary)	Non-required	0.6811	68.11%
Eye corrosion	+	0.6831	68.31%
Eye irritation	+	0.9533	95.33%
Skin irritation	+	0.8286	82.86%
Skin corrosion	+	0.5491	54.91%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8103	81.03%
Micronuclear	-	0.8441	84.41%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.9535	95.35%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.9335	93.35%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6857	68.57%
Acute Oral Toxicity (c)	III	0.9085	90.85%
Estrogen receptor binding	-	0.9040	90.40%
Androgen receptor binding	-	0.8770	87.70%
Thyroid receptor binding	-	0.8954	89.54%
Glucocorticoid receptor binding	-	0.6466	64.66%
Aromatase binding	-	0.9287	92.87%
PPAR gamma	-	0.9129	91.29%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.5480	54.80%

Targets

Proven Targets:

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	89.13%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.10%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.15%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.46%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.89%	85.14%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%

Plants that contains it

• Calea rotundifolia

Cross-Links

• PubChem: 163071809
• LOTUS: LTS0160091
• wikiData: Q105216944