Botrydienal

Details

• Internal ID: acb0e8bf-3cfa-4856-b889-21ee1dca97a9
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (1S,6R)-1,3,3,6-tetramethyl-5,6-dihydro-2H-indene-1,7-dicarbaldehyde
• SMILES (Canonical): CC1CC=C2C(=C1C=O)C(CC2(C)C)(C)C=O
• SMILES (Isomeric): C[C@@H]1CC=C2C(=C1C=O)[C@@](CC2(C)C)(C)C=O
• InChI: InChI=1S/C15H20O2/c1-10-5-6-12-13(11(10)7-16)15(4,9-17)8-14(12,2)3/h6-7,9-10H,5,8H2,1-4H3/t10-,15-/m1/s1
• InChI Key: CFAMAVBUWMXYLX-MEBBXXQBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 97165-23-6
• (1S,6R)-1,3,3,6-tetramethyl-5,6-dihydro-2H-indene-1,7-dicarbaldehyde
• 1H-Indene-1,7-dicarboxaldehyde, 2,3,5,6-tetrahydro-1,3,3,6-tetramethyl-, (1S,6R)-
• RefChem:121087
• CHEMBL479146
• DTXSID30914085
• CHEBI:222692
• (1S,6R)-1,3,3,6-tetramethyl-2,3,5,6-tetrahydro-1H-indene-1,7-dicarbaldehyde
• 1,3,3,6-Tetramethyl-2,3,5,6-tetrahydro-1H-indene-1,7-dicarbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7724	77.24%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4484	44.84%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7835	78.35%
P-glycoprotein inhibitior	-	0.9346	93.46%
P-glycoprotein substrate	-	0.7711	77.11%
CYP3A4 substrate	+	0.5079	50.79%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8129	81.29%
CYP3A4 inhibition	-	0.8384	83.84%
CYP2C9 inhibition	-	0.7314	73.14%
CYP2C19 inhibition	-	0.7029	70.29%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	-	0.8434	84.34%
CYP inhibitory promiscuity	-	0.5886	58.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7173	71.73%
Carcinogenicity (trinary)	Non-required	0.5066	50.66%
Eye corrosion	-	0.9187	91.87%
Eye irritation	-	0.7709	77.09%
Skin irritation	+	0.5116	51.16%
Skin corrosion	-	0.9343	93.43%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5154	51.54%
Micronuclear	-	0.8567	85.67%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	+	0.8751	87.51%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5116	51.16%
Acute Oral Toxicity (c)	III	0.6982	69.82%
Estrogen receptor binding	-	0.8054	80.54%
Androgen receptor binding	-	0.6565	65.65%
Thyroid receptor binding	-	0.6005	60.05%
Glucocorticoid receptor binding	-	0.8723	87.23%
Aromatase binding	-	0.8163	81.63%
PPAR gamma	-	0.7936	79.36%
Honey bee toxicity	-	0.8546	85.46%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9924	99.24%

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	93.15%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.66%	97.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.93%	90.24%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 176609
• LOTUS: LTS0028975
• wikiData: Q82884823