Penigrisacid C

Details

• Internal ID: 2f1e6d6a-3da1-41d3-9db4-54ec41c69c5d
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Alpha hydroxy acids and derivatives
• IUPAC Name: (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
• SMILES (Canonical): CC(C)(C1CCC23C1CCC(C(C2)OC3)(C(=O)O)O)O
• SMILES (Isomeric): CC(C)([C@@H]1CC[C@@]23[C@H]1CC[C@@]([C@@H](C2)OC3)(C(=O)O)O)O
• InChI: InChI=1S/C15H24O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h9-11,18-19H,3-8H2,1-2H3,(H,16,17)/t9-,10+,11-,14-,15-/m1/s1
• InChI Key: HAYWOURFBUULOE-SPSJUYOASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9436	94.36%
Caco-2	-	0.6263	62.63%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7060	70.60%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8042	80.42%
BSEP inhibitior	-	0.8926	89.26%
P-glycoprotein inhibitior	-	0.9588	95.88%
P-glycoprotein substrate	-	0.7909	79.09%
CYP3A4 substrate	+	0.5970	59.70%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.9471	94.71%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.8351	83.51%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.7358	73.58%
CYP2C8 inhibition	-	0.6590	65.90%
CYP inhibitory promiscuity	-	0.9903	99.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6585	65.85%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.8286	82.86%
Skin irritation	-	0.7469	74.69%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6294	62.94%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5585	55.85%
skin sensitisation	-	0.8701	87.01%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4902	49.02%
Acute Oral Toxicity (c)	III	0.4819	48.19%
Estrogen receptor binding	+	0.8100	81.00%
Androgen receptor binding	+	0.5315	53.15%
Thyroid receptor binding	+	0.5829	58.29%
Glucocorticoid receptor binding	+	0.8026	80.26%
Aromatase binding	+	0.6092	60.92%
PPAR gamma	+	0.5362	53.62%
Honey bee toxicity	-	0.9086	90.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7361	73.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.40%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.56%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.80%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.29%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.25%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.42%	100.00%
CHEMBL5028	O14672	ADAM10	80.35%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683056
• LOTUS: LTS0166206
• wikiData: Q105025135