Penigrisacid A

Details

• Internal ID: ca319dbf-23c4-48d7-8319-9e328809c2a4
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid
• InChI: InChI=1S/C15H22O4/c1-9(2)10-4-5-13(3)8-11-14(18,12(16)17)6-7-15(10,13)19-11/h11,18H,4-8H2,1-3H3,(H,16,17)/t11-,13+,14+,15+/m0/s1
• InChI Key: XUDUAVCJVBKBTK-ZGKBOVNRSA-N
• Popularity: 2 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): 66.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9658	96.58%
Caco-2	+	0.6530	65.30%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7163	71.63%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	-	0.9062	90.62%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.8458	84.58%
CYP3A4 substrate	+	0.5651	56.51%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8567	85.67%
CYP3A4 inhibition	-	0.8491	84.91%
CYP2C9 inhibition	-	0.7095	70.95%
CYP2C19 inhibition	-	0.6708	67.08%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.5747	57.47%
CYP2C8 inhibition	-	0.8529	85.29%
CYP inhibitory promiscuity	-	0.9685	96.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.5646	56.46%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7023	70.23%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7597	75.97%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6930	69.30%
Acute Oral Toxicity (c)	III	0.3459	34.59%
Estrogen receptor binding	-	0.5061	50.61%
Androgen receptor binding	+	0.5956	59.56%
Thyroid receptor binding	+	0.5158	51.58%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6457	64.57%
PPAR gamma	-	0.5244	52.44%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9556	95.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.54%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.33%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.42%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683054
• LOTUS: LTS0128186
• wikiData: Q105342150