(+)-Austrosene

Details

• Internal ID: 47b8b673-369f-4b00-ab34-32e1e54c9f00
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]benzoic acid
• InChI: InChI=1S/C15H22O4/c1-14(2,18)9-4-10-15(3,19)12-7-5-11(6-8-12)13(16)17/h5-8,18-19H,4,9-10H2,1-3H3,(H,16,17)/t15-/m0/s1
• InChI Key: SUKCYURWDIHIHE-HNNXBMFYSA-N
• Popularity: 3 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): 77.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• CHEMBL4560377

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.8068	80.68%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8352	83.52%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6946	69.46%
P-glycoprotein inhibitior	-	0.9668	96.68%
P-glycoprotein substrate	-	0.8818	88.18%
CYP3A4 substrate	-	0.6881	68.81%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.8117	81.17%
CYP2C9 inhibition	-	0.8024	80.24%
CYP2C19 inhibition	-	0.9441	94.41%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8170	81.70%
CYP2C8 inhibition	-	0.5946	59.46%
CYP inhibitory promiscuity	-	0.9217	92.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7427	74.27%
Carcinogenicity (trinary)	Non-required	0.6981	69.81%
Eye corrosion	-	0.9716	97.16%
Eye irritation	+	0.6691	66.91%
Skin irritation	-	0.5441	54.41%
Skin corrosion	-	0.8856	88.56%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7412	74.12%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.6153	61.53%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5405	54.05%
Acute Oral Toxicity (c)	III	0.7771	77.71%
Estrogen receptor binding	+	0.7614	76.14%
Androgen receptor binding	-	0.5580	55.80%
Thyroid receptor binding	+	0.6994	69.94%
Glucocorticoid receptor binding	-	0.5169	51.69%
Aromatase binding	+	0.7263	72.63%
PPAR gamma	+	0.6258	62.58%
Honey bee toxicity	-	0.9914	99.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9283	92.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.64%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.02%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.89%	100.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.56%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	82.40%	94.73%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	82.12%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.82%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132519906
• LOTUS: LTS0216967
• wikiData: Q105261027