Penicimarin A

Details

• Internal ID: b3435e87-af78-4a46-aaca-89f62b2819bb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (4R)-6,8-dihydroxy-4-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C11H12O5/c1-5(12)8-4-16-11(15)10-7(8)2-6(13)3-9(10)14/h2-3,5,8,12-14H,4H2,1H3/t5-,8+/m0/s1
• InChI Key: SPXGRHRWLJRRMZ-YLWLKBPMSA-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: 1.20
• Atomic LogP (AlogP): 0.73
• 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	+	0.9764	97.64%
Caco-2	-	0.7211	72.11%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6914	69.14%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9212	92.12%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9754	97.54%
P-glycoprotein inhibitior	-	0.9735	97.35%
P-glycoprotein substrate	-	0.7884	78.84%
CYP3A4 substrate	-	0.5500	55.00%
CYP2C9 substrate	+	0.6277	62.77%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	-	0.6928	69.28%
CYP2C9 inhibition	-	0.7663	76.63%
CYP2C19 inhibition	-	0.7039	70.39%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	+	0.7433	74.33%
CYP2C8 inhibition	-	0.9256	92.56%
CYP inhibitory promiscuity	-	0.7487	74.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7388	73.88%
Eye corrosion	-	0.9714	97.14%
Eye irritation	+	0.8710	87.10%
Skin irritation	-	0.5686	56.86%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6696	66.96%
Micronuclear	+	0.5474	54.74%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8426	84.26%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5977	59.77%
Acute Oral Toxicity (c)	III	0.6610	66.10%
Estrogen receptor binding	+	0.6304	63.04%
Androgen receptor binding	+	0.6513	65.13%
Thyroid receptor binding	-	0.5068	50.68%
Glucocorticoid receptor binding	+	0.6574	65.74%
Aromatase binding	-	0.8001	80.01%
PPAR gamma	-	0.6673	66.73%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8908	89.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.76%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.93%	99.15%
CHEMBL4208	P20618	Proteasome component C5	88.11%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.28%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.68%	99.18%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.90%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.50%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.57%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.64%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71665534
• LOTUS: LTS0089688
• wikiData: Q75070135