Agripilol D

Details

• Internal ID: c5cafee7-5ce2-490c-987f-6e91b7f9b243
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,6E)-3,7,11-trimethyldodeca-2,6-diene-1,8,10,11-tetrol
• InChI: InChI=1S/C15H28O4/c1-11(8-9-16)6-5-7-12(2)13(17)10-14(18)15(3,4)19/h7-8,13-14,16-19H,5-6,9-10H2,1-4H3/b11-8-,12-7+
• InChI Key: UIUJAEJVJHPWCR-MVOOLVRYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₄
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8602	86.02%
Caco-2	-	0.6215	62.15%
Blood Brain Barrier	+	0.7635	76.35%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6126	61.26%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9210	92.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5858	58.58%
BSEP inhibitior	-	0.5799	57.99%
P-glycoprotein inhibitior	-	0.9623	96.23%
P-glycoprotein substrate	-	0.8448	84.48%
CYP3A4 substrate	-	0.5164	51.64%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	-	0.8500	85.00%
CYP2C9 inhibition	-	0.7651	76.51%
CYP2C19 inhibition	-	0.8211	82.11%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	-	0.7955	79.55%
CYP2C8 inhibition	-	0.8724	87.24%
CYP inhibitory promiscuity	-	0.9017	90.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7198	71.98%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.9406	94.06%
Skin irritation	-	0.5861	58.61%
Skin corrosion	-	0.9818	98.18%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5992	59.92%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.6175	61.75%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4840	48.40%
Acute Oral Toxicity (c)	III	0.5560	55.60%
Estrogen receptor binding	-	0.5451	54.51%
Androgen receptor binding	-	0.8058	80.58%
Thyroid receptor binding	+	0.5311	53.11%
Glucocorticoid receptor binding	+	0.6243	62.43%
Aromatase binding	+	0.5489	54.89%
PPAR gamma	+	0.5962	59.62%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7848	78.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	95.39%	92.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.58%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.57%	92.68%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.28%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	81.27%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	80.82%	93.31%
CHEMBL4581	P52732	Kinesin-like protein 1	80.48%	93.18%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.32%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588258
• LOTUS: LTS0259597
• wikiData: Q105273596