1-(4-Hydroxyphenyl)-7-phenylheptane-3,5-diol

Details

• Internal ID: d86d12a8-80f6-437e-8a3f-cd4a375d543a
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1-(4-hydroxyphenyl)-7-phenylheptane-3,5-diol
• SMILES (Canonical): C1=CC=C(C=C1)CCC(CC(CCC2=CC=C(C=C2)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC(CC(CCC2=CC=C(C=C2)O)O)O
• InChI: InChI=1S/C19H24O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18-22H,8-9,12-14H2
• InChI Key: GIJBVGHAAVSQGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	+	0.5611	56.11%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8691	86.91%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6836	68.36%
P-glycoprotein inhibitior	-	0.8065	80.65%
P-glycoprotein substrate	-	0.6073	60.73%
CYP3A4 substrate	-	0.6270	62.70%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.4565	45.65%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6401	64.01%
CYP2C19 inhibition	+	0.5748	57.48%
CYP2D6 inhibition	-	0.8619	86.19%
CYP1A2 inhibition	-	0.6846	68.46%
CYP2C8 inhibition	-	0.6694	66.94%
CYP inhibitory promiscuity	-	0.5779	57.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.6309	63.09%
Eye corrosion	-	0.9764	97.64%
Eye irritation	+	0.5354	53.54%
Skin irritation	-	0.5748	57.48%
Skin corrosion	-	0.8203	82.03%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6704	67.04%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.7463	74.63%
Estrogen receptor binding	+	0.8740	87.40%
Androgen receptor binding	+	0.8201	82.01%
Thyroid receptor binding	-	0.4933	49.33%
Glucocorticoid receptor binding	-	0.5549	55.49%
Aromatase binding	-	0.5449	54.49%
PPAR gamma	+	0.7769	77.69%
Honey bee toxicity	-	0.8338	83.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8922	89.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.31%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.86%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	90.40%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.71%	94.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.61%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.76%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.82%	95.50%
CHEMBL3761	Q9HCG7	Beta-glucosidase	82.03%	99.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.30%	94.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 13888135
• LOTUS: LTS0082634
• wikiData: Q105009023