Australeol C

Details

• Internal ID: 8b14e9cb-0a0b-431a-83cd-2905be7f9d3e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 5-(2,5-dihydroxyphenyl)-3-[(E)-4,8-dimethyl-7-oxonon-3-enyl]-5-methoxyfuran-2-one
• InChI: InChI=1S/C22H28O6/c1-14(2)19(24)10-8-15(3)6-5-7-16-13-22(27-4,28-21(16)26)18-12-17(23)9-11-20(18)25/h6,9,11-14,23,25H,5,7-8,10H2,1-4H3/b15-6+
• InChI Key: AAKOJKILQYULNF-GIDUJCDVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9792	97.92%
Caco-2	-	0.5600	56.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8742	87.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8412	84.12%
OATP1B3 inhibitior	+	0.8675	86.75%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8365	83.65%
P-glycoprotein inhibitior	+	0.5932	59.32%
P-glycoprotein substrate	-	0.6292	62.92%
CYP3A4 substrate	+	0.6249	62.49%
CYP2C9 substrate	-	0.7895	78.95%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	+	0.6838	68.38%
CYP2C9 inhibition	-	0.6011	60.11%
CYP2C19 inhibition	+	0.5217	52.17%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	+	0.5662	56.62%
CYP2C8 inhibition	+	0.5135	51.35%
CYP inhibitory promiscuity	-	0.5645	56.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8439	84.39%
Carcinogenicity (trinary)	Non-required	0.6535	65.35%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.7876	78.76%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5159	51.59%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6157	61.57%
skin sensitisation	-	0.8019	80.19%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5142	51.42%
Acute Oral Toxicity (c)	II	0.3821	38.21%
Estrogen receptor binding	+	0.7268	72.68%
Androgen receptor binding	+	0.6917	69.17%
Thyroid receptor binding	+	0.7240	72.40%
Glucocorticoid receptor binding	+	0.7931	79.31%
Aromatase binding	+	0.6620	66.20%
PPAR gamma	+	0.5468	54.68%
Honey bee toxicity	-	0.7540	75.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	99.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.90%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	91.97%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL4208	P20618	Proteasome component C5	91.65%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.17%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL236	P41143	Delta opioid receptor	88.60%	99.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.29%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.17%	90.71%
CHEMBL2535	P11166	Glucose transporter	84.97%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.37%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.29%	91.07%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.19%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683356
• LOTUS: LTS0253914
• wikiData: Q104907992