2-Phenylchroman-7-ol

Details

• Internal ID: e01db61d-0287-4ba8-8286-f3a78fcc459d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
• IUPAC Name: 2-phenyl-3,4-dihydro-2H-chromen-7-ol
• SMILES (Canonical): C1CC2=C(C=C(C=C2)O)OC1C3=CC=CC=C3
• SMILES (Isomeric): C1CC2=C(C=C(C=C2)O)OC1C3=CC=CC=C3
• InChI: InChI=1S/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2
• InChI Key: KFUMHIDDQQILEL-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₂
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 38481-95-7
• 2-Phenyl-3,4-dihydro-2H-1-benzopyran-7-ol
• 2-phenyl-3,4-dihydro-2H-chromen-7-ol
• 2-Phenyl-chroman-7-ol
• SCHEMBL1932818
• KFUMHIDDQQILEL-UHFFFAOYSA-N
• 2-phenyl-7-hydroxy-3,4-dihydro-2H-1-benzopyrane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.5608	56.08%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6048	60.48%
OATP2B1 inhibitior	-	0.8688	86.88%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9798	97.98%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8749	87.49%
P-glycoprotein inhibitior	-	0.9584	95.84%
P-glycoprotein substrate	-	0.9265	92.65%
CYP3A4 substrate	-	0.5951	59.51%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	+	0.6029	60.29%
CYP3A4 inhibition	-	0.8495	84.95%
CYP2C9 inhibition	+	0.6513	65.13%
CYP2C19 inhibition	+	0.8708	87.08%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	+	0.8922	89.22%
CYP2C8 inhibition	+	0.6974	69.74%
CYP inhibitory promiscuity	-	0.6032	60.32%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4410	44.10%
Eye corrosion	-	0.9701	97.01%
Eye irritation	+	0.9219	92.19%
Skin irritation	+	0.5457	54.57%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5389	53.89%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.5484	54.84%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7734	77.34%
Acute Oral Toxicity (c)	III	0.7335	73.35%
Estrogen receptor binding	+	0.6871	68.71%
Androgen receptor binding	+	0.6205	62.05%
Thyroid receptor binding	+	0.5242	52.42%
Glucocorticoid receptor binding	-	0.7819	78.19%
Aromatase binding	+	0.6369	63.69%
PPAR gamma	+	0.8272	82.72%
Honey bee toxicity	-	0.9379	93.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.5933	59.33%

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	98.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.90%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.39%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.43%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	82.81%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.91%	91.79%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.58%	94.62%

Plants that contains it

• Dracaena cinnabari
• Habranthus brachyandrus

Cross-Links

• PubChem: 3512638
• LOTUS: LTS0248888
• wikiData: Q105140568