4-[(1E,3S,6S)-3-ethenyl-6-hydroxy-3,7-dimethylocta-1,7-dienyl]phenol

Details

• Internal ID: c1bac7f6-8807-4313-b280-f63f6fd63569
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-[(1E,3S,6S)-3-ethenyl-6-hydroxy-3,7-dimethylocta-1,7-dienyl]phenol
• InChI: InChI=1S/C18H24O2/c1-5-18(4,13-11-17(20)14(2)3)12-10-15-6-8-16(19)9-7-15/h5-10,12,17,19-20H,1-2,11,13H2,3-4H3/b12-10+/t17-,18-/m0/s1
• InChI Key: GWTVXRIOJRNDCM-FNRKJNMJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

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	+	0.8205	82.05%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5922	59.22%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8743	87.43%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6019	60.19%
P-glycoprotein inhibitior	-	0.9246	92.46%
P-glycoprotein substrate	-	0.7322	73.22%
CYP3A4 substrate	-	0.5187	51.87%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7006	70.06%
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	-	0.6295	62.95%
CYP inhibitory promiscuity	-	0.6541	65.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6839	68.39%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9475	94.75%
Eye irritation	-	0.8615	86.15%
Skin irritation	-	0.5806	58.06%
Skin corrosion	-	0.8190	81.90%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7392	73.92%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.8871	88.71%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6274	62.74%
Acute Oral Toxicity (c)	III	0.8519	85.19%
Estrogen receptor binding	+	0.7836	78.36%
Androgen receptor binding	+	0.6437	64.37%
Thyroid receptor binding	+	0.7078	70.78%
Glucocorticoid receptor binding	+	0.5899	58.99%
Aromatase binding	+	0.7554	75.54%
PPAR gamma	+	0.7475	74.75%
Honey bee toxicity	-	0.8274	82.74%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
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	96.07%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	94.97%	98.35%
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.18%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.89%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.90%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.83%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.83%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.24%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.81%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.61%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.23%	99.17%
CHEMBL206	P03372	Estrogen receptor alpha	84.80%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.83%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.11%	93.56%

Plants that contains it

• Cullen corylifolium

Cross-Links

• PubChem: 36233291
• LOTUS: LTS0167992
• wikiData: Q105022758