Myrothelactone B

Details

• Internal ID: f7abc1fb-199a-4e14-b213-59b18ae78ea0
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: (2R)-2-hydroxy-2-(8-hydroxy-6-methoxy-1-oxoisochromen-4-yl)acetic acid
• InChI: InChI=1S/C12H10O7/c1-18-5-2-6-7(10(14)11(15)16)4-19-12(17)9(6)8(13)3-5/h2-4,10,13-14H,1H3,(H,15,16)/t10-/m1/s1
• InChI Key: UTOAVBRSJHIJTJ-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₇
• Molecular Weight: 266.20 g/mol
• Exact Mass: 266.04265265 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8773	87.73%
Caco-2	-	0.8096	80.96%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6890	68.90%
OATP2B1 inhibitior	-	0.7100	71.00%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9882	98.82%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7653	76.53%
P-glycoprotein inhibitior	-	0.9088	90.88%
P-glycoprotein substrate	-	0.9117	91.17%
CYP3A4 substrate	-	0.5281	52.81%
CYP2C9 substrate	-	0.5802	58.02%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.8961	89.61%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.8788	87.88%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	+	0.6695	66.95%
CYP2C8 inhibition	-	0.7990	79.90%
CYP inhibitory promiscuity	-	0.9099	90.99%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5181	51.81%
Eye corrosion	-	0.9595	95.95%
Eye irritation	+	0.6811	68.11%
Skin irritation	-	0.7009	70.09%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8814	88.14%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.9459	94.59%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8233	82.33%
Acute Oral Toxicity (c)	III	0.8070	80.70%
Estrogen receptor binding	+	0.5928	59.28%
Androgen receptor binding	+	0.6605	66.05%
Thyroid receptor binding	-	0.5182	51.82%
Glucocorticoid receptor binding	+	0.8337	83.37%
Aromatase binding	-	0.5750	57.50%
PPAR gamma	-	0.4897	48.97%
Honey bee toxicity	-	0.8534	85.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8630	86.30%

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	98.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.73%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.16%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.78%	99.15%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.15%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.25%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.80%	94.00%
CHEMBL2535	P11166	Glucose transporter	83.41%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.21%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.01%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.14%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590750
• LOTUS: LTS0188272
• wikiData: Q105278923