Platycarynol

Details

• Internal ID: fd6381ee-12c3-4420-b979-5e6d151ac127
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,para-diphenylether diarylheptanoids
• IUPAC Name: 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-ol
• InChI: InChI=1S/C21H26O4/c1-23-18-11-8-16-7-10-17(22)6-4-3-5-15-9-12-19(20(13-15)24-2)25-21(18)14-16/h8-9,11-14,17,22H,3-7,10H2,1-2H3
• InChI Key: YYFQVTMYGIIENR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18310931 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL1939892

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	+	0.9107	91.07%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8126	81.26%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9543	95.43%
P-glycoprotein inhibitior	+	0.6801	68.01%
P-glycoprotein substrate	-	0.8082	80.82%
CYP3A4 substrate	+	0.5407	54.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4395	43.95%
CYP3A4 inhibition	-	0.8352	83.52%
CYP2C9 inhibition	-	0.8933	89.33%
CYP2C19 inhibition	-	0.5638	56.38%
CYP2D6 inhibition	-	0.8569	85.69%
CYP1A2 inhibition	+	0.6653	66.53%
CYP2C8 inhibition	+	0.5085	50.85%
CYP inhibitory promiscuity	-	0.8552	85.52%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.8287	82.87%
Skin irritation	-	0.7031	70.31%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9019	90.19%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7503	75.03%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8032	80.32%
Acute Oral Toxicity (c)	III	0.6857	68.57%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	+	0.6855	68.55%
Thyroid receptor binding	+	0.6453	64.53%
Glucocorticoid receptor binding	+	0.7825	78.25%
Aromatase binding	+	0.5617	56.17%
PPAR gamma	-	0.5539	55.39%
Honey bee toxicity	-	0.9021	90.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5951	59.51%
Fish aquatic toxicity	+	0.8134	81.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.38%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.56%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.08%	92.62%
CHEMBL2535	P11166	Glucose transporter	89.74%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.28%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.77%	94.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.52%	99.18%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.52%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.26%	89.50%

Plants that contains it

• Platycarya strobilacea

Cross-Links

• PubChem: 57396438
• LOTUS: LTS0052897
• wikiData: Q105368541