4-[(3S)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]phenol

Details

• Internal ID: ca741d74-288a-4072-a1d6-181b826c7657
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-[(3S)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]phenol
• InChI: InChI=1S/C16H22O2/c1-5-16(4,11-10-15(18)12(2)3)13-6-8-14(17)9-7-13/h5-9,15,17-18H,1-2,10-11H2,3-4H3/t15?,16-/m1/s1
• InChI Key: JIROVCDWAHREJH-OEMAIJDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.8572	85.72%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5922	59.22%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6724	67.24%
P-glycoprotein inhibitior	-	0.9592	95.92%
P-glycoprotein substrate	-	0.7242	72.42%
CYP3A4 substrate	-	0.5252	52.52%
CYP2C9 substrate	-	0.5818	58.18%
CYP2D6 substrate	+	0.3630	36.30%
CYP3A4 inhibition	+	0.6355	63.55%
CYP2C9 inhibition	-	0.8090	80.90%
CYP2C19 inhibition	-	0.6357	63.57%
CYP2D6 inhibition	-	0.8468	84.68%
CYP1A2 inhibition	-	0.6090	60.90%
CYP2C8 inhibition	-	0.6213	62.13%
CYP inhibitory promiscuity	-	0.6541	65.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6839	68.39%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9475	94.75%
Eye irritation	+	0.7098	70.98%
Skin irritation	-	0.5806	58.06%
Skin corrosion	-	0.8190	81.90%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5598	55.98%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5455	54.55%
skin sensitisation	+	0.8871	88.71%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6522	65.22%
Acute Oral Toxicity (c)	III	0.8519	85.19%
Estrogen receptor binding	-	0.5059	50.59%
Androgen receptor binding	+	0.5481	54.81%
Thyroid receptor binding	+	0.5423	54.23%
Glucocorticoid receptor binding	+	0.6399	63.99%
Aromatase binding	+	0.6292	62.92%
PPAR gamma	+	0.5549	55.49%
Honey bee toxicity	-	0.8730	87.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9483	94.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.12%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	87.69%	98.35%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.70%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.46%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	83.03%	95.42%
CHEMBL2039	P27338	Monoamine oxidase B	83.03%	92.51%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.52%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.63%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.29%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101179237
• LOTUS: LTS0252702
• wikiData: Q105129293