Pestaloficiol G/H

Details

• Internal ID: 79b48f46-1e3a-4008-a5a0-04bd24b88556
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (6S,7R)-6,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-5,6,7,8-tetrahydro-3H-chromen-4-one
• InChI: InChI=1S/C16H24O4/c1-9(2)5-6-10-14(19)12(17)7-11-13(18)8-16(3,4)20-15(10)11/h5,10,12,14,17,19H,6-8H2,1-4H3/t10?,12-,14+/m0/s1
• InChI Key: CUINTIYPFNXGBV-BNPZDMCGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL1079364

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.5428	54.28%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7493	74.93%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7704	77.04%
P-glycoprotein inhibitior	-	0.8676	86.76%
P-glycoprotein substrate	-	0.7978	79.78%
CYP3A4 substrate	+	0.5553	55.53%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.7729	77.29%
CYP2C9 inhibition	-	0.8792	87.92%
CYP2C19 inhibition	-	0.7476	74.76%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.8678	86.78%
CYP2C8 inhibition	-	0.9257	92.57%
CYP inhibitory promiscuity	-	0.9157	91.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6379	63.79%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.7456	74.56%
Skin irritation	-	0.5656	56.56%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5691	56.91%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7445	74.45%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7740	77.40%
Acute Oral Toxicity (c)	III	0.4357	43.57%
Estrogen receptor binding	-	0.5204	52.04%
Androgen receptor binding	-	0.5953	59.53%
Thyroid receptor binding	-	0.5173	51.73%
Glucocorticoid receptor binding	+	0.6178	61.78%
Aromatase binding	-	0.6570	65.70%
PPAR gamma	-	0.5573	55.73%
Honey bee toxicity	-	0.8052	80.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9785	97.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.68%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.98%	91.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.86%	85.30%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.29%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.07%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.90%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.46%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.39%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.12%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.09%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46883379
• LOTUS: LTS0172966
• wikiData: Q104970289