Pestalochromone A

Details

• Internal ID: 46663831-5ac0-4e19-99b8-b90c98745943
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (5S,6R,7R,8S)-8-chloro-6,7-dihydroxy-5-methoxy-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one
• InChI: InChI=1S/C12H17ClO5/c1-12(2)4-5(14)6-10(18-12)7(13)8(15)9(16)11(6)17-3/h7-9,11,15-16H,4H2,1-3H3/t7-,8-,9+,11-/m0/s1
• InChI Key: DEZSZDHQEFMIGP-CKEKPRIKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇ClO₅
• Molecular Weight: 276.71 g/mol
• Exact Mass: 276.0764513 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.37
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.6083	60.83%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7105	71.05%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8347	83.47%
P-glycoprotein inhibitior	-	0.8659	86.59%
P-glycoprotein substrate	-	0.9046	90.46%
CYP3A4 substrate	+	0.5857	58.57%
CYP2C9 substrate	-	0.7925	79.25%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.6833	68.33%
CYP2C9 inhibition	-	0.7930	79.30%
CYP2C19 inhibition	-	0.6650	66.50%
CYP2D6 inhibition	-	0.8408	84.08%
CYP1A2 inhibition	-	0.8392	83.92%
CYP2C8 inhibition	-	0.9080	90.80%
CYP inhibitory promiscuity	-	0.6825	68.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Danger	0.4963	49.63%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8204	82.04%
Skin irritation	-	0.6861	68.61%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7783	77.83%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7466	74.66%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.8857	88.57%
Acute Oral Toxicity (c)	III	0.5255	52.55%
Estrogen receptor binding	+	0.6462	64.62%
Androgen receptor binding	-	0.6597	65.97%
Thyroid receptor binding	+	0.6316	63.16%
Glucocorticoid receptor binding	-	0.4656	46.56%
Aromatase binding	-	0.7124	71.24%
PPAR gamma	+	0.5276	52.76%
Honey bee toxicity	-	0.5812	58.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9247	92.47%

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	96.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.45%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.28%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.50%	94.00%

Plants that contains it

• Rhizophora apiculata

Cross-Links

• PubChem: 101564923
• LOTUS: LTS0033165
• wikiData: Q77514091