3-(1-Formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylic acid

Details

• Internal ID: ca1ce89d-3bc8-4a6d-82ef-37563cca78d7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 3-(1-formyl-6-methylidene-3-oxo-2-bicyclo[3.2.1]octanyl)-1,3-dimethylcyclohexane-1,2-dicarboxylic acid
• InChI: InChI=1S/C20H26O6/c1-11-8-20(10-21)9-12(11)7-13(22)14(20)18(2)5-4-6-19(3,17(25)26)15(18)16(23)24/h10,12,14-15H,1,4-9H2,2-3H3,(H,23,24)(H,25,26)
• InChI Key: UICRIZKNKXCEMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	-	0.5551	55.51%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8748	87.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7971	79.71%
OATP1B3 inhibitior	-	0.2431	24.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7569	75.69%
BSEP inhibitior	-	0.8367	83.67%
P-glycoprotein inhibitior	-	0.8612	86.12%
P-glycoprotein substrate	-	0.7205	72.05%
CYP3A4 substrate	+	0.6070	60.70%
CYP2C9 substrate	-	0.5743	57.43%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.9261	92.61%
CYP2C9 inhibition	-	0.9092	90.92%
CYP2C19 inhibition	-	0.9314	93.14%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.8624	86.24%
CYP2C8 inhibition	-	0.7623	76.23%
CYP inhibitory promiscuity	-	0.9587	95.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9523	95.23%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9038	90.38%
Skin irritation	+	0.5152	51.52%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4835	48.35%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7015	70.15%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7752	77.52%
Acute Oral Toxicity (c)	III	0.5018	50.18%
Estrogen receptor binding	-	0.5281	52.81%
Androgen receptor binding	+	0.6575	65.75%
Thyroid receptor binding	+	0.5245	52.45%
Glucocorticoid receptor binding	+	0.6717	67.17%
Aromatase binding	+	0.5475	54.75%
PPAR gamma	-	0.6027	60.27%
Honey bee toxicity	-	0.8804	88.04%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.74%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.41%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	85.99%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.97%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.19%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.96%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163090632
• LOTUS: LTS0230009
• wikiData: Q105273236