Australeol D

Details

• Internal ID: 1894853d-f718-46bf-b9f8-f7f58cacb012
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2E,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6,10-dimethylundeca-2,5,9-trienoic acid
• InChI: InChI=1S/C21H26O5/c1-14(2)6-4-7-15(3)8-5-9-16(21(25)26)12-20(24)18-13-17(22)10-11-19(18)23/h6,8-11,13,22-23H,4-5,7,12H2,1-3H3,(H,25,26)/b15-8+,16-9+
• InChI Key: AEGNCAKBVAFGLE-BVXMOGEKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	-	0.8354	83.54%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8991	89.91%
OATP2B1 inhibitior	+	0.5699	56.99%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.8288	82.88%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7737	77.37%
P-glycoprotein inhibitior	-	0.6799	67.99%
P-glycoprotein substrate	-	0.8204	82.04%
CYP3A4 substrate	-	0.5487	54.87%
CYP2C9 substrate	-	0.5731	57.31%
CYP2D6 substrate	-	0.8886	88.86%
CYP3A4 inhibition	+	0.5723	57.23%
CYP2C9 inhibition	-	0.5878	58.78%
CYP2C19 inhibition	+	0.5575	55.75%
CYP2D6 inhibition	-	0.8283	82.83%
CYP1A2 inhibition	+	0.6734	67.34%
CYP2C8 inhibition	-	0.7447	74.47%
CYP inhibitory promiscuity	-	0.8053	80.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7777	77.77%
Carcinogenicity (trinary)	Non-required	0.7160	71.60%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.7487	74.87%
Skin irritation	-	0.7289	72.89%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5117	51.17%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5185	51.85%
skin sensitisation	-	0.5564	55.64%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.3541	35.41%
Estrogen receptor binding	+	0.7241	72.41%
Androgen receptor binding	+	0.5394	53.94%
Thyroid receptor binding	+	0.5770	57.70%
Glucocorticoid receptor binding	+	0.6698	66.98%
Aromatase binding	-	0.5062	50.62%
PPAR gamma	+	0.8728	87.28%
Honey bee toxicity	-	0.9275	92.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.69%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.38%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.03%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.41%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.29%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.23%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.37%	91.19%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.91%	93.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.18%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.10%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683357
• LOTUS: LTS0131182
• wikiData: Q104910059