Periplanetin D

Details

• Internal ID: 99e4e5d1-0871-45e9-80ca-b7bb1a77390b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-6,8-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C11H12O5/c1-5-8(13)3-6-2-7(4-12)16-11(15)9(6)10(5)14/h3,7,12-14H,2,4H2,1H3/t7-/m1/s1
• InChI Key: KXVMKBWXEKNBQN-SSDOTTSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.48
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7559	75.59%
Caco-2	+	0.5366	53.66%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5848	58.48%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8474	84.74%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9585	95.85%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9204	92.04%
CYP3A4 substrate	-	0.5540	55.40%
CYP2C9 substrate	+	0.6330	63.30%
CYP2D6 substrate	-	0.8447	84.47%
CYP3A4 inhibition	-	0.8917	89.17%
CYP2C9 inhibition	-	0.8137	81.37%
CYP2C19 inhibition	-	0.8918	89.18%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.8218	82.18%
CYP2C8 inhibition	-	0.9120	91.20%
CYP inhibitory promiscuity	-	0.6980	69.80%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7101	71.01%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.7794	77.94%
Skin irritation	-	0.7396	73.96%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7536	75.36%
Micronuclear	+	0.5392	53.92%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.8494	84.94%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5890	58.90%
Acute Oral Toxicity (c)	III	0.5128	51.28%
Estrogen receptor binding	-	0.5868	58.68%
Androgen receptor binding	+	0.6393	63.93%
Thyroid receptor binding	-	0.5360	53.60%
Glucocorticoid receptor binding	-	0.5674	56.74%
Aromatase binding	-	0.8088	80.88%
PPAR gamma	-	0.5135	51.35%
Honey bee toxicity	-	0.8822	88.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.3934	39.34%

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	98.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.84%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.25%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.30%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.28%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.21%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.82%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.78%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.24%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132514432
• LOTUS: LTS0232204
• wikiData: Q105147550