4-Flavanol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	71d60d50-2da6-498e-9599-373ba1b1e0cb
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavan-4-ols
IUPAC Name	2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILES (Canonical)	C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O
SMILES (Isomeric)	C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O
InChI	InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2
InChI Key	YTMFRMLVZQOBDR-UHFFFAOYSA-N
Popularity	107 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₄O₂
Molecular Weight	226.27 g/mol
Exact Mass	226.099379685 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	2.70
Atomic LogP (AlogP)	3.24
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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487-25-2

2-Phenyl-4-chromanol

beta-4-Flavanol

.beta.-4-Flavanol

2-phenyl-3,4-dihydro-2H-chromen-4-ol

flavan-4-ol

NSC 77515

NSC77515

2H-1-Benzopyran-4-ol, 3,4-dihydro-2-phenyl-

3,3-DIDEUTEROFLAVAN-4-OL

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8778	87.78%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6187	61.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8153	81.53%
P-glycoprotein inhibitior	-	0.9506	95.06%
P-glycoprotein substrate	-	0.9650	96.50%
CYP3A4 substrate	-	0.6157	61.57%
CYP2C9 substrate	-	0.6241	62.41%
CYP2D6 substrate	+	0.6346	63.46%
CYP3A4 inhibition	-	0.9369	93.69%
CYP2C9 inhibition	-	0.6064	60.64%
CYP2C19 inhibition	+	0.8289	82.89%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	+	0.7971	79.71%
CYP2C8 inhibition	+	0.4739	47.39%
CYP inhibitory promiscuity	-	0.6713	67.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.4707	47.07%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.8081	80.81%
Skin irritation	+	0.5725	57.25%
Skin corrosion	-	0.9825	98.25%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3741	37.41%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6139	61.39%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6299	62.99%
Acute Oral Toxicity (c)	III	0.5338	53.38%
Estrogen receptor binding	+	0.6094	60.94%
Androgen receptor binding	-	0.7741	77.41%
Thyroid receptor binding	-	0.5404	54.04%
Glucocorticoid receptor binding	-	0.8201	82.01%
Aromatase binding	+	0.6226	62.26%
PPAR gamma	+	0.7910	79.10%
Honey bee toxicity	-	0.9370	93.70%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5274	52.74%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	91.73%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.66%	89.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.58%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.72%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.63%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Alhagi maurorum

Anemonastrum flaccidum

Camellia sinensis

Morus alba