Aspergillusene D

Details

• Internal ID: 1ccd66ec-59e6-49ce-aae0-56b96d63e94c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid
• SMILES (Canonical): CC(C)CCCC(C)(C1=CC=C(C=C1)C(=O)O)O
• SMILES (Isomeric): CC(C)CCC[C@@](C)(C1=CC=C(C=C1)C(=O)O)O
• InChI: InChI=1S/C15H22O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h6-9,11,18H,4-5,10H2,1-3H3,(H,16,17)/t15-/m0/s1
• InChI Key: PKDSUBSWQHHJNL-HNNXBMFYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.8007	80.07%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8488	84.88%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9456	94.56%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8748	87.48%
P-glycoprotein inhibitior	-	0.9681	96.81%
P-glycoprotein substrate	-	0.7464	74.64%
CYP3A4 substrate	-	0.6575	65.75%
CYP2C9 substrate	+	0.5886	58.86%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	-	0.7312	73.12%
CYP2C19 inhibition	-	0.9383	93.83%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.7925	79.25%
CYP2C8 inhibition	-	0.8029	80.29%
CYP inhibitory promiscuity	-	0.9071	90.71%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.7327	73.27%
Carcinogenicity (trinary)	Non-required	0.6630	66.30%
Eye corrosion	-	0.9642	96.42%
Eye irritation	+	0.7265	72.65%
Skin irritation	+	0.5368	53.68%
Skin corrosion	-	0.8256	82.56%
Ames mutagenesis	-	0.8037	80.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7804	78.04%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.7356	73.56%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5983	59.83%
Acute Oral Toxicity (c)	III	0.7397	73.97%
Estrogen receptor binding	-	0.6057	60.57%
Androgen receptor binding	-	0.5842	58.42%
Thyroid receptor binding	+	0.6938	69.38%
Glucocorticoid receptor binding	-	0.6596	65.96%
Aromatase binding	+	0.5672	56.72%
PPAR gamma	+	0.5848	58.48%
Honey bee toxicity	-	0.9931	99.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.9094	90.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.62%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.62%	93.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.95%	85.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.44%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.23%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	86.96%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	84.00%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.37%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.91%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.73%	97.29%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	80.59%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683392
• LOTUS: LTS0150709
• wikiData: Q105210352