(2S)-2-methyl-2-(4-methylpent-3-enyl)chromen-6-ol

Details

• Internal ID: 14123664-afd4-4f5a-a379-70a43326e470
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S)-2-methyl-2-(4-methylpent-3-enyl)chromen-6-ol
• InChI: InChI=1S/C16H20O2/c1-12(2)5-4-9-16(3)10-8-13-11-14(17)6-7-15(13)18-16/h5-8,10-11,17H,4,9H2,1-3H3/t16-/m0/s1
• InChI Key: CEZCHPFUKBTQGN-INIZCTEOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.30
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9424	94.24%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5889	58.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7857	78.57%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6898	68.98%
P-glycoprotein inhibitior	-	0.9471	94.71%
P-glycoprotein substrate	-	0.7051	70.51%
CYP3A4 substrate	+	0.5397	53.97%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.6731	67.31%
CYP2C9 inhibition	-	0.6741	67.41%
CYP2C19 inhibition	+	0.6357	63.57%
CYP2D6 inhibition	-	0.7224	72.24%
CYP1A2 inhibition	+	0.5965	59.65%
CYP2C8 inhibition	+	0.5356	53.56%
CYP inhibitory promiscuity	+	0.5798	57.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6737	67.37%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.7663	76.63%
Skin irritation	-	0.6606	66.06%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7204	72.04%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5050	50.50%
skin sensitisation	+	0.6366	63.66%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4618	46.18%
Acute Oral Toxicity (c)	III	0.7804	78.04%
Estrogen receptor binding	+	0.8776	87.76%
Androgen receptor binding	-	0.6043	60.43%
Thyroid receptor binding	+	0.6824	68.24%
Glucocorticoid receptor binding	-	0.6979	69.79%
Aromatase binding	+	0.6160	61.60%
PPAR gamma	+	0.6557	65.57%
Honey bee toxicity	-	0.9127	91.27%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9064	90.64%

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	98.99%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.29%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.70%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.09%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.30%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL240	Q12809	HERG	89.24%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.30%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.87%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.26%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.08%	93.10%
CHEMBL226	P30542	Adenosine A1 receptor	81.83%	95.93%

Plants that contains it

• Cordia globifera

Cross-Links

• PubChem: 101724307
• LOTUS: LTS0132364
• wikiData: Q104956232