Nerylacetic acid

Details

• Internal ID: e5f58193-76b6-4cdc-b9ce-8094082932fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (4Z)-5,9-dimethyldeca-4,8-dienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=O)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C\CCC(=O)O)/C)C
• InChI: InChI=1S/C12H20O2/c1-10(2)6-4-7-11(3)8-5-9-12(13)14/h6,8H,4-5,7,9H2,1-3H3,(H,13,14)/b11-8-
• InChI Key: HPOYZGTYWKRTPU-FLIBITNWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• SCHEMBL1952603

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8947	89.47%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5126	51.26%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.8524	85.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6685	66.85%
P-glycoprotein inhibitior	-	0.9722	97.22%
P-glycoprotein substrate	-	0.9826	98.26%
CYP3A4 substrate	-	0.6663	66.63%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.9361	93.61%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	-	0.6080	60.80%
CYP2C8 inhibition	-	0.9871	98.71%
CYP inhibitory promiscuity	-	0.9402	94.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6315	63.15%
Carcinogenicity (trinary)	Non-required	0.7071	70.71%
Eye corrosion	+	0.5768	57.68%
Eye irritation	+	0.9040	90.40%
Skin irritation	+	0.6769	67.69%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7656	76.56%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	+	0.7182	71.82%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7846	78.46%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4917	49.17%
Acute Oral Toxicity (c)	III	0.6201	62.01%
Estrogen receptor binding	-	0.9075	90.75%
Androgen receptor binding	-	0.9041	90.41%
Thyroid receptor binding	-	0.8790	87.90%
Glucocorticoid receptor binding	-	0.5254	52.54%
Aromatase binding	-	0.8387	83.87%
PPAR gamma	+	0.5250	52.50%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.76%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.02%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	87.01%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	80.73%	94.73%

Plants that contains it

• Elsholtzia blanda
• Litsea glaucescens
• Thymus funkii

Cross-Links

• PubChem: 87315304
• LOTUS: LTS0155249
• wikiData: Q105031798