Roseochelin A

Details

• Internal ID: bfefeaa4-e110-490a-be00-cf3ba327133c
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxynaphthalene-2-carboxylic acid
• InChI: InChI=1S/C21H20O8/c1-26-14-7-10(8-15(27-2)18(14)22)13-6-12(21(24)25)5-11-9-16(28-3)19(23)20(29-4)17(11)13/h5-9,22-23H,1-4H3,(H,24,25)
• InChI Key: BWPZSCVLKKZAER-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₈
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.11581759 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.6920	69.20%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8517	85.17%
OATP2B1 inhibitior	-	0.5810	58.10%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	-	0.3158	31.58%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6901	69.01%
P-glycoprotein inhibitior	-	0.5386	53.86%
P-glycoprotein substrate	-	0.8136	81.36%
CYP3A4 substrate	-	0.5465	54.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8281	82.81%
CYP3A4 inhibition	-	0.8838	88.38%
CYP2C9 inhibition	-	0.7644	76.44%
CYP2C19 inhibition	-	0.8503	85.03%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	+	0.5091	50.91%
CYP2C8 inhibition	+	0.6765	67.65%
CYP inhibitory promiscuity	-	0.6151	61.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.4972	49.72%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.7585	75.85%
Skin irritation	-	0.7009	70.09%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6855	68.55%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.9529	95.29%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7128	71.28%
Acute Oral Toxicity (c)	II	0.6310	63.10%
Estrogen receptor binding	+	0.8450	84.50%
Androgen receptor binding	-	0.5417	54.17%
Thyroid receptor binding	+	0.7084	70.84%
Glucocorticoid receptor binding	+	0.8185	81.85%
Aromatase binding	+	0.5387	53.87%
PPAR gamma	+	0.6476	64.76%
Honey bee toxicity	-	0.9207	92.07%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.94%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.06%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.67%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	89.89%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.64%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.41%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.53%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.27%	96.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.96%	95.71%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.48%	94.00%
CHEMBL3194	P02766	Transthyretin	81.59%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.00%	91.19%
CHEMBL5747	Q92793	CREB-binding protein	80.27%	95.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139050882
• LOTUS: LTS0190929
• wikiData: Q103817086