(2R)-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]chromen-6-ol

Details

• Internal ID: d4498c3a-ceeb-48a4-aa96-e3818a6c22c6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2R)-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]chromen-6-ol
• InChI: InChI=1S/C16H18O2/c1-12(2)5-4-9-16(3)10-8-13-11-14(17)6-7-15(13)18-16/h4-11,17H,1-3H3/b9-4+/t16-/m1/s1
• InChI Key: RQEGIKHRXWWLPX-VCIFKONDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9089	90.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6843	68.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8039	80.39%
OATP1B3 inhibitior	+	0.9801	98.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5826	58.26%
P-glycoprotein inhibitior	-	0.9162	91.62%
P-glycoprotein substrate	-	0.7667	76.67%
CYP3A4 substrate	+	0.5596	55.96%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.6593	65.93%
CYP3A4 inhibition	-	0.5997	59.97%
CYP2C9 inhibition	+	0.7047	70.47%
CYP2C19 inhibition	+	0.8750	87.50%
CYP2D6 inhibition	-	0.7136	71.36%
CYP1A2 inhibition	+	0.7535	75.35%
CYP2C8 inhibition	+	0.4684	46.84%
CYP inhibitory promiscuity	+	0.8070	80.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9687	96.87%
Eye irritation	+	0.8198	81.98%
Skin irritation	-	0.6218	62.18%
Skin corrosion	-	0.9148	91.48%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3607	36.07%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.6457	64.57%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5327	53.27%
Acute Oral Toxicity (c)	III	0.8301	83.01%
Estrogen receptor binding	+	0.9569	95.69%
Androgen receptor binding	-	0.5791	57.91%
Thyroid receptor binding	+	0.6498	64.98%
Glucocorticoid receptor binding	-	0.5845	58.45%
Aromatase binding	+	0.7683	76.83%
PPAR gamma	+	0.7164	71.64%
Honey bee toxicity	-	0.9037	90.37%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9016	90.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.47%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.29%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.26%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.13%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	81.44%	98.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15291909
• LOTUS: LTS0181955
• wikiData: Q105243271