Iridodial

Details

• Internal ID: 9d06ad75-ee94-424f-bf6f-9b7f08dfe237
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carbaldehyde
• SMILES (Canonical): CC1CCC(C1C=O)C(C)C=O
• SMILES (Isomeric): CC1CCC(C1C=O)C(C)C=O
• InChI: InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3
• InChI Key: HMCYXRFNNOPPPR-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 6283-42-7
• CHEBI:5964
• SCHEMBL1874314
• NSC7495
• NSC-7495
• CYCLOPENTANEACETALDEHYDE,3-DIMETHYL
• Q27106947
• 2-methyl-5-(1-methyl-2-oxoethyl)cyclopentanecarbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.5755	57.55%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4867	48.67%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9467	94.67%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9546	95.46%
P-glycoprotein inhibitior	-	0.9702	97.02%
P-glycoprotein substrate	-	0.8956	89.56%
CYP3A4 substrate	-	0.6053	60.53%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.7805	78.05%
CYP3A4 inhibition	-	0.9883	98.83%
CYP2C9 inhibition	-	0.9429	94.29%
CYP2C19 inhibition	-	0.9506	95.06%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.8137	81.37%
CYP2C8 inhibition	-	0.9780	97.80%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6523	65.23%
Eye corrosion	+	0.9324	93.24%
Eye irritation	+	0.5393	53.93%
Skin irritation	+	0.7845	78.45%
Skin corrosion	-	0.6190	61.90%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4887	48.87%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.8457	84.57%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5047	50.47%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	III	0.7828	78.28%
Estrogen receptor binding	-	0.7716	77.16%
Androgen receptor binding	-	0.7838	78.38%
Thyroid receptor binding	-	0.7702	77.02%
Glucocorticoid receptor binding	-	0.8808	88.08%
Aromatase binding	-	0.8791	87.91%
PPAR gamma	-	0.9126	91.26%
Honey bee toxicity	-	0.8722	87.22%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8604	86.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.61%	94.80%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.13%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.35%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.21%	95.71%
CHEMBL3837	P07711	Cathepsin L	85.60%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.25%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.70%	96.77%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.09%	99.18%
CHEMBL4040	P28482	MAP kinase ERK2	82.86%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.33%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.08%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.84%	95.56%

Plants that contains it

• Eremophila deserti

Cross-Links

• PubChem: 222140
• LOTUS: LTS0267923
• wikiData: Q27106947