(Z)-7-Hydroxynuciferol

Details

• Internal ID: efed5465-332e-41bd-ba6a-7d7125248941
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-2-methyl-6-(4-methylphenyl)hept-2-ene-1,6-diol
• InChI: InChI=1S/C15H22O2/c1-12-6-8-14(9-7-12)15(3,17)10-4-5-13(2)11-16/h5-9,16-17H,4,10-11H2,1-3H3/b13-5-
• InChI Key: GIBUWLSTZDPUEL-ACAGNQJTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• RefChem:70592
• (Z)-2-methyl-6-(4-methylphenyl)hept-2-ene-1,6-diol
• 859501-99-8
• CHEMBL456729

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.9449	94.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5202	52.02%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7343	73.43%
BSEP inhibitior	+	0.6032	60.32%
P-glycoprotein inhibitior	-	0.9603	96.03%
P-glycoprotein substrate	-	0.8911	89.11%
CYP3A4 substrate	-	0.5866	58.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7144	71.44%
CYP3A4 inhibition	+	0.6874	68.74%
CYP2C9 inhibition	-	0.7407	74.07%
CYP2C19 inhibition	-	0.7252	72.52%
CYP2D6 inhibition	-	0.8386	83.86%
CYP1A2 inhibition	-	0.7176	71.76%
CYP2C8 inhibition	-	0.8279	82.79%
CYP inhibitory promiscuity	-	0.6462	64.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6528	65.28%
Eye corrosion	-	0.9716	97.16%
Eye irritation	+	0.8241	82.41%
Skin irritation	-	0.7708	77.08%
Skin corrosion	-	0.9880	98.80%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4663	46.63%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.6549	65.49%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6590	65.90%
Acute Oral Toxicity (c)	III	0.8622	86.22%
Estrogen receptor binding	-	0.6426	64.26%
Androgen receptor binding	-	0.6169	61.69%
Thyroid receptor binding	+	0.5811	58.11%
Glucocorticoid receptor binding	+	0.5436	54.36%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5727	57.27%
Honey bee toxicity	-	0.9611	96.11%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9370	93.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.41%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL1977	P11473	Vitamin D receptor	87.40%	99.43%
CHEMBL4581	P52732	Kinesin-like protein 1	85.95%	93.18%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.61%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.52%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.77%	90.93%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.37%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	81.23%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.17%	96.09%

Plants that contains it

• Santalum album

Cross-Links

• PubChem: 11218565
• NPASS: NPC1793