4,8,8-Trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde

Details

• Internal ID: 551b0868-e23a-45fb-803a-09294e24eb9e
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: 4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde
• SMILES (Canonical): CC1(CC2C1CCC(CC2=C)(C)C=O)C
• SMILES (Isomeric): CC1(CC2C1CCC(CC2=C)(C)C=O)C
• InChI: InChI=1S/C14H22O/c1-10-7-14(4,9-15)6-5-12-11(10)8-13(12,2)3/h9,11-12H,1,5-8H2,2-4H3
• InChI Key: KHGAHZYLXXABTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 1
• 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	+	0.9918	99.18%
Caco-2	+	0.7336	73.36%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5976	59.76%
OATP2B1 inhibitior	-	0.8388	83.88%
OATP1B1 inhibitior	+	0.8353	83.53%
OATP1B3 inhibitior	+	0.8984	89.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8730	87.30%
P-glycoprotein inhibitior	-	0.9335	93.35%
P-glycoprotein substrate	-	0.9340	93.40%
CYP3A4 substrate	+	0.6163	61.63%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7198	71.98%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.5897	58.97%
CYP2C19 inhibition	-	0.5727	57.27%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.6268	62.68%
CYP2C8 inhibition	-	0.8269	82.69%
CYP inhibitory promiscuity	-	0.8781	87.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5375	53.75%
Eye corrosion	-	0.8601	86.01%
Eye irritation	+	0.6852	68.52%
Skin irritation	+	0.6629	66.29%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3743	37.43%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5214	52.14%
skin sensitisation	+	0.7807	78.07%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7093	70.93%
Acute Oral Toxicity (c)	III	0.8078	80.78%
Estrogen receptor binding	-	0.8632	86.32%
Androgen receptor binding	-	0.5666	56.66%
Thyroid receptor binding	-	0.7996	79.96%
Glucocorticoid receptor binding	-	0.6031	60.31%
Aromatase binding	-	0.6930	69.30%
PPAR gamma	-	0.7471	74.71%
Honey bee toxicity	-	0.7934	79.34%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.41%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.55%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.09%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.14%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.53%	96.38%
CHEMBL1871	P10275	Androgen Receptor	82.20%	96.43%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.69%	94.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.38%	97.14%

Plants that contains it

• Betula pubescens

Cross-Links

• PubChem: 85423857
• LOTUS: LTS0216163
• wikiData: Q105141136