(+)-Miliusane Xx

Details

• Internal ID: aa5fe93b-62c1-4ed1-ade2-c7a6e6ac6d95
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetic acid
• InChI: InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(20)21)10-14(22-16)7-8-15(18)19/h5,7-9,14,16H,4,6,10-11H2,1-3H3,(H,20,21)/b13-9+/t14-,16-,18+/m1/s1
• InChI Key: WAUSUAIPUGCTAF-FWDDYHNSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL383494

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	+	0.6589	65.89%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6295	62.95%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5401	54.01%
P-glycoprotein inhibitior	-	0.8295	82.95%
P-glycoprotein substrate	-	0.8259	82.59%
CYP3A4 substrate	+	0.5727	57.27%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.9020	90.20%
CYP3A4 inhibition	-	0.7569	75.69%
CYP2C9 inhibition	-	0.8202	82.02%
CYP2C19 inhibition	-	0.8804	88.04%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.7703	77.03%
CYP2C8 inhibition	-	0.8500	85.00%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8822	88.22%
Skin irritation	+	0.6084	60.84%
Skin corrosion	-	0.7703	77.03%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6522	65.22%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6555	65.55%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5618	56.18%
Acute Oral Toxicity (c)	III	0.4305	43.05%
Estrogen receptor binding	+	0.5598	55.98%
Androgen receptor binding	-	0.5798	57.98%
Thyroid receptor binding	-	0.5283	52.83%
Glucocorticoid receptor binding	+	0.6746	67.46%
Aromatase binding	-	0.5714	57.14%
PPAR gamma	+	0.6735	67.35%
Honey bee toxicity	-	0.8370	83.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9480	94.80%

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	98.87%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.03%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.81%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.03%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.38%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.54%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.74%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.97%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.92%	93.00%
CHEMBL4208	P20618	Proteasome component C5	80.39%	90.00%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 44406793
• LOTUS: LTS0258781
• wikiData: Q105300488