Arecoic acid F

Details

• Internal ID: 89d0c5a0-6fb3-4ad4-a718-cc5a55393b6c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (1S,4aR,5S,8aS)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,5-dicarboxylic acid
• SMILES (Canonical): CC1=CCC2C(C1C(=O)O)(CCCC2(C)C(=O)O)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@@]([C@H]1C(=O)O)(CCC[C@]2(C)C(=O)O)C
• InChI: InChI=1S/C15H22O4/c1-9-5-6-10-14(2,11(9)12(16)17)7-4-8-15(10,3)13(18)19/h5,10-11H,4,6-8H2,1-3H3,(H,16,17)(H,18,19)/t10-,11-,14+,15+/m1/s1
• InChI Key: AYUMAVFCZFWXOW-FIXIBIHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.6958	69.58%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7569	75.69%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.8216	82.16%
OATP1B3 inhibitior	-	0.3942	39.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5842	58.42%
BSEP inhibitior	-	0.7628	76.28%
P-glycoprotein inhibitior	-	0.9639	96.39%
P-glycoprotein substrate	-	0.9391	93.91%
CYP3A4 substrate	+	0.5188	51.88%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.8291	82.91%
CYP2C9 inhibition	-	0.9152	91.52%
CYP2C19 inhibition	-	0.9219	92.19%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.8456	84.56%
CYP2C8 inhibition	-	0.8435	84.35%
CYP inhibitory promiscuity	-	0.9005	90.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6536	65.36%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.6282	62.82%
Skin irritation	-	0.5923	59.23%
Skin corrosion	-	0.9756	97.56%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6768	67.68%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5666	56.66%
skin sensitisation	+	0.8712	87.12%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6632	66.32%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5696	56.96%
Acute Oral Toxicity (c)	III	0.6643	66.43%
Estrogen receptor binding	-	0.7495	74.95%
Androgen receptor binding	-	0.5417	54.17%
Thyroid receptor binding	-	0.5288	52.88%
Glucocorticoid receptor binding	-	0.7525	75.25%
Aromatase binding	-	0.8350	83.50%
PPAR gamma	-	0.6784	67.84%
Honey bee toxicity	-	0.9664	96.64%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.93%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.80%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.00%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71545929
• LOTUS: LTS0207700
• wikiData: Q104921386