Myxotrichin B

Details

• Internal ID: e99af99d-2271-436b-8d1a-ada1e94a40ef
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7,8-dihydroxy-3-methoxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
• SMILES (Canonical): CC1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)OC
• SMILES (Isomeric): CC1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)OC
• InChI: InChI=1S/C15H14O8/c1-15(21-2)4-9-6(5-22-15)12(17)10-8(23-9)3-7(16)13(18)11(10)14(19)20/h3,16,18H,4-5H2,1-2H3,(H,19,20)
• InChI Key: VUZOIYBASLNZBT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₈
• Molecular Weight: 322.27 g/mol
• Exact Mass: 322.06886740 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6228	62.28%
Caco-2	+	0.6485	64.85%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6438	64.38%
OATP2B1 inhibitior	-	0.5711	57.11%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8865	88.65%
P-glycoprotein inhibitior	-	0.8406	84.06%
P-glycoprotein substrate	-	0.7089	70.89%
CYP3A4 substrate	+	0.5644	56.44%
CYP2C9 substrate	+	0.6151	61.51%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.6684	66.84%
CYP2C9 inhibition	-	0.9344	93.44%
CYP2C19 inhibition	-	0.8929	89.29%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.7254	72.54%
CYP2C8 inhibition	+	0.4671	46.71%
CYP inhibitory promiscuity	-	0.9463	94.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6989	69.89%
Eye corrosion	-	0.9884	98.84%
Eye irritation	+	0.6566	65.66%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8448	84.48%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8577	85.77%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5340	53.40%
Acute Oral Toxicity (c)	III	0.6905	69.05%
Estrogen receptor binding	+	0.6898	68.98%
Androgen receptor binding	+	0.7673	76.73%
Thyroid receptor binding	-	0.7058	70.58%
Glucocorticoid receptor binding	+	0.8957	89.57%
Aromatase binding	+	0.5567	55.67%
PPAR gamma	+	0.7712	77.12%
Honey bee toxicity	-	0.8811	88.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9805	98.05%

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	99.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.38%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.34%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.43%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.29%	95.64%
CHEMBL3194	P02766	Transthyretin	85.51%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.13%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.00%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.80%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.45%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.96%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583491
• LOTUS: LTS0252976
• wikiData: Q75063137