Oxyphyllacinol

Details

• Internal ID: f1b1c46f-a2d1-497e-88ec-81d2e3b3e40d
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 4-(3-hydroxy-7-phenylheptyl)-2-methoxyphenol
• SMILES (Canonical): COC1=C(C=CC(=C1)CCC(CCCCC2=CC=CC=C2)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCC(CCCCC2=CC=CC=C2)O)O
• InChI: InChI=1S/C20H26O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,18,21-22H,5-6,9-11,13H2,1H3
• InChI Key: DHUCMVAZNHOIPY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• 87657-77-0
• HY-N9633
• AKOS040768046
• MS-24621
• CS-0202400
• F82995
• 4-(3-hydroxy-7-phenyl-heptyl)-2-methoxy-phenol
• 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-3-heptanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.6132	61.32%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9469	94.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6031	60.31%
P-glycoprotein inhibitior	-	0.6215	62.15%
P-glycoprotein substrate	+	0.5658	56.58%
CYP3A4 substrate	+	0.5553	55.53%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.5082	50.82%
CYP3A4 inhibition	-	0.8658	86.58%
CYP2C9 inhibition	-	0.6883	68.83%
CYP2C19 inhibition	+	0.6081	60.81%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	+	0.5462	54.62%
CYP2C8 inhibition	+	0.8193	81.93%
CYP inhibitory promiscuity	-	0.6158	61.58%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6098	60.98%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.7495	74.95%
Skin irritation	-	0.6482	64.82%
Skin corrosion	-	0.8995	89.95%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7826	78.26%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	-	0.7949	79.49%
skin sensitisation	-	0.7724	77.24%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7990	79.90%
Acute Oral Toxicity (c)	III	0.6843	68.43%
Estrogen receptor binding	+	0.7865	78.65%
Androgen receptor binding	+	0.7645	76.45%
Thyroid receptor binding	+	0.5205	52.05%
Glucocorticoid receptor binding	-	0.5133	51.33%
Aromatase binding	-	0.5581	55.81%
PPAR gamma	+	0.6350	63.50%
Honey bee toxicity	-	0.8859	88.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9235	92.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	93.74%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.29%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.23%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.24%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.05%	95.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.61%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.53%	95.50%
CHEMBL1907	P15144	Aminopeptidase N	85.21%	93.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.47%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.37%	95.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.21%	94.62%

Plants that contains it

• Alpinia oxyphylla
• Angelica dahurica

Cross-Links

• PubChem: 5320349
• NPASS: NPC158916