2-methoxy-5-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-4-carbaldehyde

Details

• Internal ID: 04b3919b-3a6b-4bfc-8a6e-0b75dc329b15
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 2-methoxy-5-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-4-carbaldehyde
• SMILES (Canonical): CC1=C(C2CC(OC2C1)OC)C=O
• SMILES (Isomeric): CC1=C(C2CC(OC2C1)OC)C=O
• InChI: InChI=1S/C10H14O3/c1-6-3-9-7(8(6)5-11)4-10(12-2)13-9/h5,7,9-10H,3-4H2,1-2H3
• InChI Key: RRKSCRRFZJMHET-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): 35.50 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7180	71.80%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5347	53.47%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9538	95.38%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.8804	88.04%
CYP3A4 substrate	-	0.5101	51.01%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.8104	81.04%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.8324	83.24%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.5240	52.40%
CYP2C8 inhibition	-	0.8655	86.55%
CYP inhibitory promiscuity	-	0.7803	78.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9217	92.17%
Carcinogenicity (trinary)	Non-required	0.5762	57.62%
Eye corrosion	-	0.9301	93.01%
Eye irritation	+	0.7152	71.52%
Skin irritation	-	0.6493	64.93%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5636	56.36%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.5703	57.03%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8702	87.02%
Acute Oral Toxicity (c)	III	0.4602	46.02%
Estrogen receptor binding	-	0.9206	92.06%
Androgen receptor binding	-	0.7943	79.43%
Thyroid receptor binding	-	0.7254	72.54%
Glucocorticoid receptor binding	-	0.8185	81.85%
Aromatase binding	-	0.8657	86.57%
PPAR gamma	-	0.6645	66.45%
Honey bee toxicity	-	0.7078	70.78%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9764	97.64%

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	93.04%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.27%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.92%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.00%	97.36%

Plants that contains it

• Vitex cymosa

Cross-Links

• PubChem: 163192822
• LOTUS: LTS0230532
• wikiData: Q105244174