Rvfocwyftdzvoo-cpfsxvbksa-

Details

• Internal ID: 117f86cb-b42f-4b73-af00-8291a61f6dd8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol
• InChI: InChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3/t7-,13-/m0/s1
• InChI Key: RVFOCWYFTDZVOO-CPFSXVBKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• RVFOCWYFTDZVOO-CPFSXVBKSA-
• InChI=1/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3/t7-,13-/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9607	96.07%
Caco-2	+	0.7394	73.94%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4942	49.42%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9299	92.99%
P-glycoprotein inhibitior	-	0.9319	93.19%
P-glycoprotein substrate	-	0.8062	80.62%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	+	0.4060	40.60%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	-	0.8569	85.69%
CYP2C19 inhibition	-	0.8282	82.82%
CYP2D6 inhibition	-	0.7869	78.69%
CYP1A2 inhibition	+	0.7653	76.53%
CYP2C8 inhibition	-	0.7332	73.32%
CYP inhibitory promiscuity	-	0.7669	76.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5991	59.91%
Eye corrosion	-	0.9805	98.05%
Eye irritation	+	0.7215	72.15%
Skin irritation	-	0.7294	72.94%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4292	42.92%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5031	50.31%
skin sensitisation	-	0.8913	89.13%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7312	73.12%
Acute Oral Toxicity (c)	III	0.3763	37.63%
Estrogen receptor binding	-	0.6976	69.76%
Androgen receptor binding	+	0.5387	53.87%
Thyroid receptor binding	+	0.5389	53.89%
Glucocorticoid receptor binding	-	0.7793	77.93%
Aromatase binding	-	0.8432	84.32%
PPAR gamma	-	0.4855	48.55%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9068	90.68%

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	97.57%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.01%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.77%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.92%	97.36%
CHEMBL4208	P20618	Proteasome component C5	85.05%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.20%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.77%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.46%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.38%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11276455
• LOTUS: LTS0007838
• wikiData: Q105245995