Morunigrol C

Details

• Internal ID: b09c3e3e-bf46-4665-a221-fa52eb24ce23
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-(7,7-dimethylfuro[3,2-g]chromen-2-yl)benzene-1,3-diol
• InChI: InChI=1S/C19H16O4/c1-19(2)4-3-11-5-12-8-16(22-17(12)10-18(11)23-19)13-6-14(20)9-15(21)7-13/h3-10,20-21H,1-2H3
• InChI Key: KIUJXFHVPMFXEJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₄
• Molecular Weight: 308.30 g/mol
• Exact Mass: 308.10485899 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 1174134-94-1
• RefChem:159808
• CHEMBL3422851
• orb2564092
• SCHEMBL32659677
• EX-A8959
• BDBM50083074
• HY-N12541
• TN7734
• CS-0928828
• 5-(7,7-dimethylfuro[3,2-g]chromen-2-yl)benzene-1,3-diol
• 5-(7,7-Dimethyl-7H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	+	0.7906	79.06%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7702	77.02%
OATP2B1 inhibitior	-	0.5773	57.73%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5644	56.44%
P-glycoprotein inhibitior	+	0.5761	57.61%
P-glycoprotein substrate	-	0.6093	60.93%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7174	71.74%
CYP3A4 inhibition	+	0.7370	73.70%
CYP2C9 inhibition	+	0.8912	89.12%
CYP2C19 inhibition	+	0.6958	69.58%
CYP2D6 inhibition	-	0.7135	71.35%
CYP1A2 inhibition	+	0.6833	68.33%
CYP2C8 inhibition	+	0.7515	75.15%
CYP inhibitory promiscuity	+	0.9173	91.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4366	43.66%
Eye corrosion	-	0.9873	98.73%
Eye irritation	+	0.7906	79.06%
Skin irritation	-	0.7511	75.11%
Skin corrosion	-	0.9150	91.50%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7565	75.65%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5958	59.58%
skin sensitisation	-	0.7860	78.60%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4523	45.23%
Acute Oral Toxicity (c)	III	0.6680	66.80%
Estrogen receptor binding	+	0.9762	97.62%
Androgen receptor binding	+	0.5367	53.67%
Thyroid receptor binding	+	0.7420	74.20%
Glucocorticoid receptor binding	+	0.8072	80.72%
Aromatase binding	+	0.8213	82.13%
PPAR gamma	+	0.8238	82.38%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9600	96.00%

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	97.47%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.02%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.54%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.53%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.37%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.87%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.13%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.07%	96.09%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 118735934
• LOTUS: LTS0061535
• wikiData: Q105141686