(E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal

Details

• Internal ID: 9e58c6b4-3e58-41d0-8526-7fade83c6337
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal
• SMILES (Canonical): CC1CC(OC2=C1C=CC(=C2)C)C=C(C)C=O
• SMILES (Isomeric): C[C@@H]1C[C@H](OC2=C1C=CC(=C2)C)/C=C(\C)/C=O
• InChI: InChI=1S/C15H18O2/c1-10-4-5-14-12(3)8-13(6-11(2)9-16)17-15(14)7-10/h4-7,9,12-13H,8H2,1-3H3/b11-6+/t12-,13-/m1/s1
• InChI Key: VBAFCHJKGNHIHJ-WXYBXBMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.8695	86.95%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5080	50.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9288	92.88%
OATP1B3 inhibitior	+	0.9736	97.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6439	64.39%
P-glycoprotein inhibitior	-	0.9413	94.13%
P-glycoprotein substrate	-	0.8099	80.99%
CYP3A4 substrate	+	0.5052	50.52%
CYP2C9 substrate	+	0.6095	60.95%
CYP2D6 substrate	-	0.7702	77.02%
CYP3A4 inhibition	-	0.6239	62.39%
CYP2C9 inhibition	-	0.5455	54.55%
CYP2C19 inhibition	+	0.7584	75.84%
CYP2D6 inhibition	-	0.8530	85.30%
CYP1A2 inhibition	+	0.8560	85.60%
CYP2C8 inhibition	-	0.8353	83.53%
CYP inhibitory promiscuity	+	0.8102	81.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7513	75.13%
Carcinogenicity (trinary)	Non-required	0.5740	57.40%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.8614	86.14%
Skin irritation	-	0.5849	58.49%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7608	76.08%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.7460	74.60%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6391	63.91%
Acute Oral Toxicity (c)	III	0.7758	77.58%
Estrogen receptor binding	-	0.6946	69.46%
Androgen receptor binding	-	0.7794	77.94%
Thyroid receptor binding	-	0.6966	69.66%
Glucocorticoid receptor binding	-	0.7875	78.75%
Aromatase binding	-	0.5779	57.79%
PPAR gamma	-	0.8268	82.68%
Honey bee toxicity	-	0.8817	88.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9263	92.63%

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	94.09%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.72%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.17%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.04%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.50%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%

Plants that contains it

• Polyachyrus fuscus

Cross-Links

• PubChem: 163193633
• LOTUS: LTS0249562
• wikiData: Q105283116