4-Methyl-1,3,4,7a-tetrahydrocyclopenta[c]pyran-7-carbaldehyde

Details

• Internal ID: 03503515-3077-4869-b3d6-94918706deb9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 4-methyl-1,3,4,7a-tetrahydrocyclopenta[c]pyran-7-carbaldehyde
• SMILES (Canonical): CC1COCC2C1=CC=C2C=O
• SMILES (Isomeric): CC1COCC2C1=CC=C2C=O
• InChI: InChI=1S/C10H12O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-4,7,10H,5-6H2,1H3
• InChI Key: KYWICAANQIKDFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7176	71.76%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4508	45.08%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9406	94.06%
P-glycoprotein inhibitior	-	0.9813	98.13%
P-glycoprotein substrate	-	0.8742	87.42%
CYP3A4 substrate	-	0.6021	60.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.8965	89.65%
CYP2C9 inhibition	-	0.7977	79.77%
CYP2C19 inhibition	-	0.6521	65.21%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	+	0.5286	52.86%
CYP2C8 inhibition	-	0.9305	93.05%
CYP inhibitory promiscuity	-	0.8085	80.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7917	79.17%
Carcinogenicity (trinary)	Non-required	0.5581	55.81%
Eye corrosion	-	0.7184	71.84%
Eye irritation	+	0.9050	90.50%
Skin irritation	-	0.5623	56.23%
Skin corrosion	-	0.9075	90.75%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6924	69.24%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5925	59.25%
skin sensitisation	+	0.6107	61.07%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4928	49.28%
Acute Oral Toxicity (c)	III	0.7362	73.62%
Estrogen receptor binding	-	0.7980	79.80%
Androgen receptor binding	-	0.6426	64.26%
Thyroid receptor binding	-	0.7746	77.46%
Glucocorticoid receptor binding	-	0.8598	85.98%
Aromatase binding	-	0.8950	89.50%
PPAR gamma	-	0.8477	84.77%
Honey bee toxicity	-	0.8453	84.53%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8234	82.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.36%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.35%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.57%	91.11%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.49%	80.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.16%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.13%	94.80%

Plants that contains it

• Viburnum tinus

Cross-Links

• PubChem: 130025093
• LOTUS: LTS0080988
• wikiData: Q105147986