(+)-Miliusane Iii

Details

• Internal ID: e3e25cd3-49f0-4905-b95a-673b0fa49cf8
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione
• InChI: InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14+,16-,18+/m1/s1
• InChI Key: UPYNJRPEKOAWTJ-LDNVJGTESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₅
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• (1R,5R,8R,9S)-1-((1E)-2,6-dimethylhepta-1,5-dienyl)-8,9-dihydroxy-2-oxaspiro(4.5)decane-3,6-dione
• (1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione
• RefChem:67436
• CHEMBL381859

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9398	93.98%
Caco-2	+	0.5492	54.92%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7440	74.40%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8583	85.83%
OATP1B3 inhibitior	+	0.8992	89.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7887	78.87%
P-glycoprotein inhibitior	-	0.8466	84.66%
P-glycoprotein substrate	-	0.8207	82.07%
CYP3A4 substrate	+	0.5705	57.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.5376	53.76%
CYP2C9 inhibition	-	0.7572	75.72%
CYP2C19 inhibition	-	0.7627	76.27%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.7928	79.28%
CYP2C8 inhibition	-	0.9146	91.46%
CYP inhibitory promiscuity	-	0.9475	94.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5539	55.39%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9629	96.29%
Skin irritation	+	0.5818	58.18%
Skin corrosion	-	0.8711	87.11%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7146	71.46%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5163	51.63%
skin sensitisation	-	0.7665	76.65%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6764	67.64%
Acute Oral Toxicity (c)	I	0.3877	38.77%
Estrogen receptor binding	-	0.5065	50.65%
Androgen receptor binding	-	0.5988	59.88%
Thyroid receptor binding	-	0.5470	54.70%
Glucocorticoid receptor binding	+	0.6096	60.96%
Aromatase binding	-	0.6039	60.39%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7429	74.29%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9774	97.74%

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	97.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.98%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	88.84%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.95%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.49%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.23%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.55%	90.17%
CHEMBL325	Q13547	Histone deacetylase 1	82.05%	95.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.31%	100.00%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 11666935
• NPASS: NPC21302
• ChEMBL: CHEMBL381859
• LOTUS: LTS0216954
• wikiData: Q105277074