3-(1a,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-indeno[1,7a-b]oxiren-7-yl)-2-methylprop-2-enal

Details

• Internal ID: 0e1f2154-cb4a-498f-8402-d7d51b9646fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-(1a,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-indeno[1,7a-b]oxiren-7-yl)-2-methylprop-2-enal
• SMILES (Canonical): CC1CCC(C23C1CCC2(O3)C)C=C(C)C=O
• SMILES (Isomeric): CC1CCC(C23C1CCC2(O3)C)C=C(C)C=O
• InChI: InChI=1S/C15H22O2/c1-10(9-16)8-12-5-4-11(2)13-6-7-14(3)15(12,13)17-14/h8-9,11-13H,4-7H2,1-3H3
• InChI Key: WZFLXDPAHIAFNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 2
• 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	+	0.9959	99.59%
Caco-2	+	0.8703	87.03%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.3998	39.98%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8206	82.06%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.8913	89.13%
CYP3A4 substrate	+	0.6458	64.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8326	83.26%
CYP3A4 inhibition	-	0.7087	70.87%
CYP2C9 inhibition	-	0.6010	60.10%
CYP2C19 inhibition	+	0.6048	60.48%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	+	0.5788	57.88%
CYP2C8 inhibition	-	0.7599	75.99%
CYP inhibitory promiscuity	-	0.7377	73.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5874	58.74%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.9186	91.86%
Skin irritation	-	0.5867	58.67%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4743	47.43%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5166	51.66%
skin sensitisation	+	0.5964	59.64%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6179	61.79%
Acute Oral Toxicity (c)	III	0.7605	76.05%
Estrogen receptor binding	-	0.4751	47.51%
Androgen receptor binding	-	0.5475	54.75%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6089	60.89%
Aromatase binding	-	0.6550	65.50%
PPAR gamma	-	0.6320	63.20%
Honey bee toxicity	-	0.7561	75.61%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9362	93.62%

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	92.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.76%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.47%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.95%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.72%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.55%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.13%	97.31%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.53%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	82.11%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.86%	95.56%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 75034362
• LOTUS: LTS0005705
• wikiData: Q105323102