5-Desoxyilludosin

Details

• Internal ID: 06ac78cd-d9ac-43f4-9e16-673508336e54
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols
• IUPAC Name: (2Z)-2-[(2R)-2-[(1R,2S)-2-hydroxy-4,4-dimethylcyclopentyl]-2-methylcyclobutylidene]propanal
• InChI: InChI=1S/C15H24O2/c1-10(9-16)11-5-6-15(11,4)12-7-14(2,3)8-13(12)17/h9,12-13,17H,5-8H2,1-4H3/b11-10-/t12-,13-,15-/m0/s1
• InChI Key: BVAPVRAKWPURIO-RGAVQUESSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• InChI=1/C15H24O2/c1-10(9-16)11-5-6-15(11,4)12-7-14(2,3)8-13(12)17/h9,12-13,17H,5-8H2,1-4H3/b11-10-/t12-,13-,15-/m0/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9361	93.61%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7620	76.20%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9249	92.49%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8320	83.20%
P-glycoprotein inhibitior	-	0.9478	94.78%
P-glycoprotein substrate	-	0.8687	86.87%
CYP3A4 substrate	+	0.5798	57.98%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8424	84.24%
CYP3A4 inhibition	-	0.9302	93.02%
CYP2C9 inhibition	-	0.8455	84.55%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.7894	78.94%
CYP2C8 inhibition	-	0.8936	89.36%
CYP inhibitory promiscuity	-	0.8867	88.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.5332	53.32%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.8816	88.16%
Skin irritation	+	0.6636	66.36%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7419	74.19%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5910	59.10%
skin sensitisation	+	0.5339	53.39%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6046	60.46%
Acute Oral Toxicity (c)	III	0.6337	63.37%
Estrogen receptor binding	-	0.6804	68.04%
Androgen receptor binding	-	0.6264	62.64%
Thyroid receptor binding	+	0.6896	68.96%
Glucocorticoid receptor binding	-	0.6850	68.50%
Aromatase binding	-	0.7782	77.82%
PPAR gamma	-	0.5666	56.66%
Honey bee toxicity	-	0.8615	86.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9636	96.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.82%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.89%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.99%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.61%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.34%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10999004
• LOTUS: LTS0153937
• wikiData: Q104946422