(+)-applanatumol Z5

Details

• Internal ID: dad892d5-f38e-4aa4-ac31-979762407654
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,6S,12S)-12-hydroxy-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-3,9-dione
• SMILES (Canonical): C1CC23CC(=O)C=CC2(C1O)COC3=O
• SMILES (Isomeric): C1C[C@]23CC(=O)C=C[C@@]2([C@H]1O)COC3=O
• InChI: InChI=1S/C11H12O4/c12-7-1-3-11-6-15-9(14)10(11,5-7)4-2-8(11)13/h1,3,8,13H,2,4-6H2/t8-,10+,11-/m0/s1
• InChI Key: NZZFFUIAJHXCFY-GDPRMGEGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	-	0.5436	54.36%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8086	80.86%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9091	90.91%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9043	90.43%
CYP3A4 substrate	+	0.5316	53.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8567	85.67%
CYP3A4 inhibition	-	0.9566	95.66%
CYP2C9 inhibition	-	0.9414	94.14%
CYP2C19 inhibition	-	0.9051	90.51%
CYP2D6 inhibition	-	0.9527	95.27%
CYP1A2 inhibition	-	0.9255	92.55%
CYP2C8 inhibition	-	0.9582	95.82%
CYP inhibitory promiscuity	-	0.9897	98.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9005	90.05%
Eye irritation	+	0.9357	93.57%
Skin irritation	-	0.7082	70.82%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7409	74.09%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6356	63.56%
skin sensitisation	-	0.8972	89.72%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5878	58.78%
Acute Oral Toxicity (c)	III	0.5914	59.14%
Estrogen receptor binding	-	0.5676	56.76%
Androgen receptor binding	+	0.5975	59.75%
Thyroid receptor binding	-	0.7979	79.79%
Glucocorticoid receptor binding	-	0.7071	70.71%
Aromatase binding	-	0.7739	77.39%
PPAR gamma	-	0.7014	70.14%
Honey bee toxicity	-	0.9124	91.24%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7667	76.67%

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	94.19%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.85%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.71%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.39%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.22%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.33%	96.09%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.15%	88.84%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.07%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682533
• LOTUS: LTS0031071
• wikiData: Q105188527