Adipostatin D

Details

• Internal ID: 642521e4-7eff-4df2-a4fd-7ba188ec141e
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-(14-methylpentadecyl)benzene-1,3-diol
• SMILES (Canonical): CC(C)CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CC(C)CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C22H38O2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-21(23)18-22(24)17-20/h16-19,23-24H,3-15H2,1-2H3
• InChI Key: CDHDDXXMZOUNLS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₂
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.287180451 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 6.98
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7120	71.20%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7507	75.07%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5646	56.46%
P-glycoprotein inhibitior	-	0.7294	72.94%
P-glycoprotein substrate	-	0.7100	71.00%
CYP3A4 substrate	-	0.5763	57.63%
CYP2C9 substrate	+	0.5832	58.32%
CYP2D6 substrate	+	0.4091	40.91%
CYP3A4 inhibition	+	0.6152	61.52%
CYP2C9 inhibition	-	0.5512	55.12%
CYP2C19 inhibition	-	0.6280	62.80%
CYP2D6 inhibition	-	0.7693	76.93%
CYP1A2 inhibition	+	0.6298	62.98%
CYP2C8 inhibition	-	0.8812	88.12%
CYP inhibitory promiscuity	-	0.5404	54.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7111	71.11%
Carcinogenicity (trinary)	Non-required	0.7575	75.75%
Eye corrosion	+	0.4598	45.98%
Eye irritation	-	0.5292	52.92%
Skin irritation	+	0.5174	51.74%
Skin corrosion	+	0.6810	68.10%
Ames mutagenesis	-	0.9037	90.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8211	82.11%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5842	58.42%
skin sensitisation	+	0.7663	76.63%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.7424	74.24%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7093	70.93%
Acute Oral Toxicity (c)	III	0.8700	87.00%
Estrogen receptor binding	+	0.6276	62.76%
Androgen receptor binding	-	0.5175	51.75%
Thyroid receptor binding	+	0.7373	73.73%
Glucocorticoid receptor binding	-	0.6149	61.49%
Aromatase binding	-	0.5924	59.24%
PPAR gamma	+	0.8885	88.85%
Honey bee toxicity	-	0.9795	97.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5862	58.62%
Fish aquatic toxicity	+	0.9761	97.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.48%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.69%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.04%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.97%	97.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.12%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.66%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	83.41%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.18%	94.45%
CHEMBL236	P41143	Delta opioid receptor	81.74%	99.35%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.04%	85.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 117847594
• LOTUS: LTS0245341
• wikiData: Q104954453