(+)-Miliusane Viii

Details

• Internal ID: f003d36e-7633-46d8-93df-4c6102dfcd24
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,5R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxaspiro[4.5]dec-7-ene-3,6,9-trione
• InChI: InChI=1S/C18H22O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,16H,4,6,10-11H2,1-3H3/b13-9+/t16-,18+/m1/s1
• InChI Key: NCOZLBGVSVAXKL-MKPVWWQNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• (1R,5R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxaspiro[4.5]dec-7-ene-3,6,9-trione
• (+)-miliusane VIII
• RefChem:67442
• CHEMBL201579

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.7838	78.38%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6527	65.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9114	91.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6054	60.54%
P-glycoprotein inhibitior	-	0.7361	73.61%
P-glycoprotein substrate	-	0.8269	82.69%
CYP3A4 substrate	+	0.5696	56.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.7820	78.20%
CYP2C9 inhibition	-	0.8527	85.27%
CYP2C19 inhibition	-	0.8494	84.94%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.7372	73.72%
CYP2C8 inhibition	-	0.9140	91.40%
CYP inhibitory promiscuity	-	0.8869	88.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5548	55.48%
Eye corrosion	-	0.9585	95.85%
Eye irritation	-	0.7761	77.61%
Skin irritation	+	0.5579	55.79%
Skin corrosion	-	0.7506	75.06%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5334	53.34%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5647	56.47%
Acute Oral Toxicity (c)	III	0.6817	68.17%
Estrogen receptor binding	-	0.5310	53.10%
Androgen receptor binding	-	0.5610	56.10%
Thyroid receptor binding	-	0.6450	64.50%
Glucocorticoid receptor binding	+	0.6045	60.45%
Aromatase binding	-	0.6519	65.19%
PPAR gamma	+	0.5324	53.24%
Honey bee toxicity	-	0.8178	81.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9462	94.62%

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	98.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.44%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.49%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	81.45%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.65%	99.23%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 11681021
• NPASS: NPC275507
• ChEMBL: CHEMBL201579
• LOTUS: LTS0049301
• wikiData: Q105177305