2-Methyl-2-(4-methylpent-3-enyl)chroman-6-ol

Details

• Internal ID: 34359b9c-a56e-41ff-a2d8-b55e058efe05
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-ol
• SMILES (Canonical): CC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C
• SMILES (Isomeric): CC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C
• InChI: InChI=1S/C16H22O2/c1-12(2)5-4-9-16(3)10-8-13-11-14(17)6-7-15(13)18-16/h5-7,11,17H,4,8-10H2,1-3H3
• InChI Key: DQTRQLFOZHHUHJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.22
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL6837090
• 2-methyl-2-(4-methylpent-3-enyl)chroman-6-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.9354	93.54%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.7954	79.54%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8301	83.01%
P-glycoprotein inhibitior	-	0.9116	91.16%
P-glycoprotein substrate	-	0.7939	79.39%
CYP3A4 substrate	+	0.5797	57.97%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.6690	66.90%
CYP2C9 inhibition	-	0.7438	74.38%
CYP2C19 inhibition	+	0.5768	57.68%
CYP2D6 inhibition	-	0.8376	83.76%
CYP1A2 inhibition	-	0.5830	58.30%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.5493	54.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7240	72.40%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.6282	62.82%
Skin irritation	-	0.7133	71.33%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3991	39.91%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5174	51.74%
skin sensitisation	-	0.5819	58.19%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.7658	76.58%
Estrogen receptor binding	+	0.7180	71.80%
Androgen receptor binding	+	0.5416	54.16%
Thyroid receptor binding	+	0.6880	68.80%
Glucocorticoid receptor binding	-	0.7172	71.72%
Aromatase binding	-	0.5867	58.67%
PPAR gamma	+	0.6289	62.89%
Honey bee toxicity	-	0.9087	90.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9824	98.24%

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	99.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.22%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.01%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	90.10%	98.35%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.78%	93.40%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.14%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.41%	85.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.86%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425252
• LOTUS: LTS0182185
• wikiData: Q104987145