Nocarasin C

Details

• Internal ID: 3bbb98e2-807b-426b-8b4a-3749bf7796a6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
• IUPAC Name: methyl 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxybenzoate
• InChI: InChI=1S/C19H26O3/c1-14(2)7-6-8-15(3)9-10-16-11-12-17(19(20)22-5)13-18(16)21-4/h7,9,11-13H,6,8,10H2,1-5H3/b15-9+
• InChI Key: GSPZMQRFMGUHAK-OQLLNIDSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9499	94.99%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8947	89.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6790	67.90%
P-glycoprotein inhibitior	-	0.4871	48.71%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	-	0.5155	51.55%
CYP2C9 substrate	-	0.6216	62.16%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	-	0.7304	73.04%
CYP2C9 inhibition	-	0.6417	64.17%
CYP2C19 inhibition	+	0.7201	72.01%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	+	0.6538	65.38%
CYP2C8 inhibition	+	0.6443	64.43%
CYP inhibitory promiscuity	+	0.5665	56.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7225	72.25%
Carcinogenicity (trinary)	Non-required	0.6343	63.43%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.5267	52.67%
Skin irritation	-	0.7670	76.70%
Skin corrosion	-	0.9869	98.69%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6836	68.36%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.6707	67.07%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6375	63.75%
Acute Oral Toxicity (c)	III	0.6133	61.33%
Estrogen receptor binding	+	0.6446	64.46%
Androgen receptor binding	-	0.6890	68.90%
Thyroid receptor binding	+	0.6052	60.52%
Glucocorticoid receptor binding	+	0.5892	58.92%
Aromatase binding	+	0.6071	60.71%
PPAR gamma	+	0.6599	65.99%
Honey bee toxicity	-	0.9054	90.54%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6566	65.66%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.75%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.34%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.97%	96.00%
CHEMBL4208	P20618	Proteasome component C5	90.95%	90.00%
CHEMBL2535	P11166	Glucose transporter	89.98%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	87.07%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.77%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.43%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.76%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.50%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.62%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.64%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.46%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9904504
• LOTUS: LTS0128107
• wikiData: Q105017541