Stoloniferol A

Details

• Internal ID: 0521add2-3936-4098-a24f-8cbabe069b2e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 6,8-dihydroxy-3-methoxy-3,5,7-trimethyl-4H-isochromen-1-one
• SMILES (Canonical): CC1=C2CC(OC(=O)C2=C(C(=C1O)C)O)(C)OC
• SMILES (Isomeric): CC1=C2CC(OC(=O)C2=C(C(=C1O)C)O)(C)OC
• InChI: InChI=1S/C13H16O5/c1-6-8-5-13(3,17-4)18-12(16)9(8)11(15)7(2)10(6)14/h14-15H,5H2,1-4H3
• InChI Key: GNGADJKAEZLFTF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.79
• 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	+	0.8554	85.54%
Caco-2	+	0.7671	76.71%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5864	58.64%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.8548	85.48%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8986	89.86%
P-glycoprotein inhibitior	-	0.9183	91.83%
P-glycoprotein substrate	-	0.9322	93.22%
CYP3A4 substrate	+	0.5686	56.86%
CYP2C9 substrate	+	0.6330	63.30%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.6557	65.57%
CYP2C9 inhibition	-	0.8518	85.18%
CYP2C19 inhibition	-	0.8329	83.29%
CYP2D6 inhibition	-	0.7228	72.28%
CYP1A2 inhibition	+	0.7117	71.17%
CYP2C8 inhibition	-	0.7552	75.52%
CYP inhibitory promiscuity	-	0.7055	70.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6400	64.00%
Eye corrosion	-	0.9829	98.29%
Eye irritation	+	0.8537	85.37%
Skin irritation	-	0.6982	69.82%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6614	66.14%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7240	72.40%
Acute Oral Toxicity (c)	III	0.4660	46.60%
Estrogen receptor binding	+	0.8023	80.23%
Androgen receptor binding	-	0.5054	50.54%
Thyroid receptor binding	-	0.5850	58.50%
Glucocorticoid receptor binding	+	0.5845	58.45%
Aromatase binding	-	0.5075	50.75%
PPAR gamma	-	0.5376	53.76%
Honey bee toxicity	-	0.9246	92.46%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
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	98.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.04%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.07%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.63%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.56%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.17%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	84.77%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.14%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.10%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586551
• LOTUS: LTS0252413
• wikiData: Q77508823