Massarinin B

Details

• Internal ID: 481aa19a-e982-4ca9-9856-011151ec34c1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (6S,7R)-7-hydroxy-3-(7-hydroxy-2,2-dimethylchromen-8-yl)-6-methyl-6,7-dihydro-5H-2-benzofuran-4-one
• InChI: InChI=1S/C20H20O5/c1-10-8-14(22)15-12(17(10)23)9-24-19(15)16-13(21)5-4-11-6-7-20(2,3)25-18(11)16/h4-7,9-10,17,21,23H,8H2,1-3H3/t10-,17+/m0/s1
• InChI Key: SRUGXOLNOMJETJ-DYZYQPBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 79.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL510291

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5766	57.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8528	85.28%
OATP2B1 inhibitior	-	0.7224	72.24%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9120	91.20%
P-glycoprotein inhibitior	-	0.5166	51.66%
P-glycoprotein substrate	-	0.5643	56.43%
CYP3A4 substrate	+	0.6414	64.14%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.8128	81.28%
CYP3A4 inhibition	-	0.6135	61.35%
CYP2C9 inhibition	+	0.7343	73.43%
CYP2C19 inhibition	+	0.5923	59.23%
CYP2D6 inhibition	-	0.8595	85.95%
CYP1A2 inhibition	-	0.5218	52.18%
CYP2C8 inhibition	+	0.5213	52.13%
CYP inhibitory promiscuity	+	0.5719	57.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4232	42.32%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.7536	75.36%
Skin irritation	-	0.7616	76.16%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7432	74.32%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7733	77.33%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5560	55.60%
Acute Oral Toxicity (c)	III	0.4893	48.93%
Estrogen receptor binding	+	0.8723	87.23%
Androgen receptor binding	+	0.6920	69.20%
Thyroid receptor binding	+	0.7157	71.57%
Glucocorticoid receptor binding	+	0.9031	90.31%
Aromatase binding	+	0.7603	76.03%
PPAR gamma	+	0.7433	74.33%
Honey bee toxicity	-	0.8401	84.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9880	98.80%

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	99.38%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.52%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.52%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.29%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.85%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	84.22%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.73%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.26%	90.71%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.19%	91.38%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.10%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.20%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10382606
• LOTUS: LTS0252893
• wikiData: Q77559149