Nocarasin A

Details

• Internal ID: b5509ce7-c30e-44d4-b5af-9d7d97f05855
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(hydroxymethyl)phenol
• InChI: InChI=1S/C17H24O2/c1-13(2)5-4-6-14(3)7-9-16-10-8-15(12-18)11-17(16)19/h5,7-8,10-11,18-19H,4,6,9,12H2,1-3H3/b14-7+
• InChI Key: IDIFIYHLOYUZKO-VGOFMYFVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(hydroxymethyl)phenol
• 2-((2E)-3,7-dimethylocta-2,6-dienyl)-5-(hydroxymethyl)phenol
• RefChem:166253
• 256234-61-4
• CHEBI:219054

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8648	86.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8469	84.69%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.8647	86.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6119	61.19%
P-glycoprotein inhibitior	-	0.8712	87.12%
P-glycoprotein substrate	-	0.8956	89.56%
CYP3A4 substrate	-	0.5925	59.25%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.6650	66.50%
CYP3A4 inhibition	+	0.7707	77.07%
CYP2C9 inhibition	-	0.5571	55.71%
CYP2C19 inhibition	+	0.5753	57.53%
CYP2D6 inhibition	-	0.7493	74.93%
CYP1A2 inhibition	+	0.8942	89.42%
CYP2C8 inhibition	-	0.7849	78.49%
CYP inhibitory promiscuity	+	0.6775	67.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.7039	70.39%
Eye corrosion	-	0.9603	96.03%
Eye irritation	+	0.6150	61.50%
Skin irritation	-	0.7408	74.08%
Skin corrosion	-	0.9067	90.67%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5386	53.86%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.6632	66.32%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7266	72.66%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.6882	68.82%
Androgen receptor binding	+	0.5243	52.43%
Thyroid receptor binding	+	0.6160	61.60%
Glucocorticoid receptor binding	+	0.5395	53.95%
Aromatase binding	+	0.6438	64.38%
PPAR gamma	+	0.9123	91.23%
Honey bee toxicity	-	0.8886	88.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	97.75%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.78%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.33%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.51%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.27%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	88.20%	92.51%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.54%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.77%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.09%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9795169
• LOTUS: LTS0075675
• wikiData: Q77567313