Ascotrichic acid

Details

• Internal ID: 0f8eae96-2457-4c1e-be5b-97b9c094a5d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-hydroxy-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-2-enoic acid
• SMILES (Canonical): CC1C(CCC1(C)O)C(C)(CCC=C(C)C(=O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](CC[C@@]1(C)O)C(C)(CCC=C(C)C(=O)O)O
• InChI: InChI=1S/C15H26O4/c1-10(13(16)17)6-5-8-15(4,19)12-7-9-14(3,18)11(12)2/h6,11-12,18-19H,5,7-9H2,1-4H3,(H,16,17)/t11-,12+,14+,15?/m0/s1
• InChI Key: ZPWDBKOJTSRRKI-KCGXDXBQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.6575	65.75%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9133	91.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5642	56.42%
P-glycoprotein inhibitior	-	0.9266	92.66%
P-glycoprotein substrate	-	0.8329	83.29%
CYP3A4 substrate	+	0.5608	56.08%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.9202	92.02%
CYP3A4 inhibition	-	0.9178	91.78%
CYP2C9 inhibition	-	0.9023	90.23%
CYP2C19 inhibition	-	0.8998	89.98%
CYP2D6 inhibition	-	0.9462	94.62%
CYP1A2 inhibition	-	0.8974	89.74%
CYP2C8 inhibition	-	0.7811	78.11%
CYP inhibitory promiscuity	-	0.9388	93.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8872	88.72%
Skin irritation	+	0.6458	64.58%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6095	60.95%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5976	59.76%
skin sensitisation	-	0.6152	61.52%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8038	80.38%
Acute Oral Toxicity (c)	III	0.4518	45.18%
Estrogen receptor binding	+	0.5317	53.17%
Androgen receptor binding	-	0.6076	60.76%
Thyroid receptor binding	+	0.5459	54.59%
Glucocorticoid receptor binding	-	0.4704	47.04%
Aromatase binding	+	0.6408	64.08%
PPAR gamma	+	0.6644	66.44%
Honey bee toxicity	-	0.9116	91.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9819	98.19%

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	96.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.48%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.75%	93.00%
CHEMBL2581	P07339	Cathepsin D	84.99%	98.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.78%	95.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.01%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.69%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.35%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.55%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.96%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	80.59%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584127
• LOTUS: LTS0269343
• wikiData: Q77280003