1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

Details

• Internal ID: 736d71d0-474a-4c46-9fb3-06ad4cb6f924
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
• SMILES (Canonical): CC1CCC2C1C(OC=C2C=O)O
• SMILES (Isomeric): CC1CCC2C1C(OC=C2C=O)O
• InChI: InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3
• InChI Key: VWIYAPDYXJYDDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.5968	59.68%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3667	36.67%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.7821	78.21%
OATP1B3 inhibitior	+	0.9652	96.52%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9655	96.55%
P-glycoprotein inhibitior	-	0.9691	96.91%
P-glycoprotein substrate	-	0.8993	89.93%
CYP3A4 substrate	-	0.5630	56.30%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8224	82.24%
CYP3A4 inhibition	-	0.8791	87.91%
CYP2C9 inhibition	-	0.8469	84.69%
CYP2C19 inhibition	-	0.7543	75.43%
CYP2D6 inhibition	-	0.8999	89.99%
CYP1A2 inhibition	+	0.6881	68.81%
CYP2C8 inhibition	-	0.7857	78.57%
CYP inhibitory promiscuity	-	0.9178	91.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5583	55.83%
Eye corrosion	-	0.8050	80.50%
Eye irritation	-	0.7291	72.91%
Skin irritation	+	0.6519	65.19%
Skin corrosion	-	0.8040	80.40%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5658	56.58%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.5923	59.23%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6330	63.30%
Acute Oral Toxicity (c)	III	0.5701	57.01%
Estrogen receptor binding	-	0.5515	55.15%
Androgen receptor binding	-	0.6986	69.86%
Thyroid receptor binding	-	0.7233	72.33%
Glucocorticoid receptor binding	-	0.8195	81.95%
Aromatase binding	-	0.8278	82.78%
PPAR gamma	-	0.8135	81.35%
Honey bee toxicity	-	0.9578	95.78%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8921	89.21%

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	88.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.23%	94.80%
CHEMBL1951	P21397	Monoamine oxidase A	83.41%	91.49%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.41%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.02%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%

Plants that contains it

• Alberta magna

Cross-Links

• PubChem: 130035905
• LOTUS: LTS0067150
• wikiData: Q105298111