5'-Ethenyl-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-carbaldehyde

Details

• Internal ID: 2e016d43-c523-4ea6-b370-ef300bc04e01
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5'-ethenyl-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-carbaldehyde
• InChI: InChI=1S/C20H30O3/c1-6-18(4)10-11-20(23-18)14(2)15(22)12-16-17(3,13-21)8-7-9-19(16,20)5/h6,13-14,16H,1,7-12H2,2-5H3
• InChI Key: GQTKUBRWUJCKJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.10
• 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	+	0.9966	99.66%
Caco-2	+	0.6861	68.61%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5347	53.47%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8364	83.64%
OATP1B3 inhibitior	+	0.9182	91.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7795	77.95%
P-glycoprotein inhibitior	-	0.7260	72.60%
P-glycoprotein substrate	-	0.7577	75.77%
CYP3A4 substrate	+	0.6088	60.88%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7859	78.59%
CYP3A4 inhibition	-	0.7505	75.05%
CYP2C9 inhibition	-	0.8893	88.93%
CYP2C19 inhibition	-	0.7523	75.23%
CYP2D6 inhibition	-	0.9702	97.02%
CYP1A2 inhibition	-	0.6001	60.01%
CYP2C8 inhibition	-	0.7935	79.35%
CYP inhibitory promiscuity	-	0.9138	91.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5562	55.62%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.8807	88.07%
Skin irritation	+	0.5376	53.76%
Skin corrosion	-	0.7953	79.53%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6867	68.67%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5876	58.76%
skin sensitisation	-	0.6858	68.58%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7545	75.45%
Acute Oral Toxicity (c)	III	0.5915	59.15%
Estrogen receptor binding	+	0.7884	78.84%
Androgen receptor binding	+	0.6660	66.60%
Thyroid receptor binding	+	0.5936	59.36%
Glucocorticoid receptor binding	+	0.5490	54.90%
Aromatase binding	+	0.6997	69.97%
PPAR gamma	+	0.5914	59.14%
Honey bee toxicity	-	0.7959	79.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.37%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	88.11%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.98%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.35%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.89%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.62%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.48%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	81.44%	91.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.05%	94.80%

Plants that contains it

• Austrobrickellia patens

Cross-Links

• PubChem: 163068288
• LOTUS: LTS0267018
• wikiData: Q105015570