(1S)-7-[(2E)-but-2-enoyl]-1,3,3,6-tetramethyl-2,3-dihydro-1H-indene-1-carbaldehyde

Details

• Internal ID: 7b13b4c3-d070-4463-a595-e441d3135117
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: (1S)-7-[(E)-but-2-enoyl]-1,3,3,6-tetramethyl-2H-indene-1-carbaldehyde
• SMILES (Canonical): CC=CC(=O)C1=C(C=CC2=C1C(CC2(C)C)(C)C=O)C
• SMILES (Isomeric): C/C=C/C(=O)C1=C(C=CC2=C1[C@@](CC2(C)C)(C)C=O)C
• InChI: InChI=1S/C18H22O2/c1-6-7-14(20)15-12(2)8-9-13-16(15)18(5,11-19)10-17(13,3)4/h6-9,11H,10H2,1-5H3/b7-6+/t18-/m1/s1
• InChI Key: YCLWCRCXZPDERE-IPLHWJFFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₂
• Molecular Weight: 270.40 g/mol
• Exact Mass: 270.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7785	77.85%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6417	64.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6215	62.15%
P-glycoprotein inhibitior	-	0.9107	91.07%
P-glycoprotein substrate	-	0.7682	76.82%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.6290	62.90%
CYP2C9 inhibition	-	0.7023	70.23%
CYP2C19 inhibition	-	0.6277	62.77%
CYP2D6 inhibition	-	0.8486	84.86%
CYP1A2 inhibition	+	0.6070	60.70%
CYP2C8 inhibition	-	0.6449	64.49%
CYP inhibitory promiscuity	+	0.5829	58.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6887	68.87%
Carcinogenicity (trinary)	Non-required	0.5388	53.88%
Eye corrosion	-	0.8883	88.83%
Eye irritation	-	0.5827	58.27%
Skin irritation	+	0.5915	59.15%
Skin corrosion	-	0.9114	91.14%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4424	44.24%
Micronuclear	-	0.7508	75.08%
Hepatotoxicity	-	0.5903	59.03%
skin sensitisation	+	0.9204	92.04%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6497	64.97%
Acute Oral Toxicity (c)	III	0.7439	74.39%
Estrogen receptor binding	+	0.7389	73.89%
Androgen receptor binding	-	0.5606	56.06%
Thyroid receptor binding	+	0.5432	54.32%
Glucocorticoid receptor binding	-	0.5100	51.00%
Aromatase binding	-	0.4854	48.54%
PPAR gamma	+	0.5634	56.34%
Honey bee toxicity	-	0.9581	95.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9864	98.64%

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	93.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.18%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.99%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.77%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.32%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122390634
• LOTUS: LTS0032295
• wikiData: Q77569903