Penicitrinol D

Details

• Internal ID: 18a9ebcd-f9f7-4c85-95e8-8993cafa3714
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3S,5R,7R,8S)-3-methoxy-3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-11-ol
• InChI: InChI=1S/C16H22O4/c1-8-10(3)19-13-7-16(4,18-5)20-12-6-11(17)9(2)14(8)15(12)13/h6,8,10,13,17H,7H2,1-5H3/t8-,10-,13-,16+/m1/s1
• InChI Key: DIFREUFYEBCDCG-IEXNBPCCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL3422277

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9441	94.41%
Caco-2	+	0.7811	78.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5361	53.61%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7271	72.71%
P-glycoprotein inhibitior	-	0.8990	89.90%
P-glycoprotein substrate	-	0.7776	77.76%
CYP3A4 substrate	+	0.6215	62.15%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.6645	66.45%
CYP3A4 inhibition	-	0.9010	90.10%
CYP2C9 inhibition	-	0.9328	93.28%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.5070	50.70%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8869	88.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5694	56.94%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.8280	82.80%
Skin irritation	-	0.7276	72.76%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5429	54.29%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.6455	64.55%
skin sensitisation	-	0.8599	85.99%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5674	56.74%
Acute Oral Toxicity (c)	III	0.5887	58.87%
Estrogen receptor binding	+	0.6822	68.22%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	+	0.7501	75.01%
Glucocorticoid receptor binding	+	0.6662	66.62%
Aromatase binding	-	0.6860	68.60%
PPAR gamma	+	0.7698	76.98%
Honey bee toxicity	-	0.9202	92.02%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8866	88.66%

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	99.13%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.83%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	92.17%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.45%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.45%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.52%	96.95%
CHEMBL4208	P20618	Proteasome component C5	89.47%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.15%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.83%	82.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.72%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.66%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.37%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.06%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.73%	96.43%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.20%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53236064
• LOTUS: LTS0031383
• wikiData: Q77495244