Mycochromenic acid

Details

• Internal ID: cde1a708-b606-46d7-827f-e89d49138845
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 3-(5-methoxy-2,6-dimethyl-9-oxo-7H-furo[3,4-h]chromen-2-yl)propanoic acid
• SMILES (Canonical): CC1=C2COC(=O)C2=C3C(=C1OC)C=CC(O3)(C)CCC(=O)O
• SMILES (Isomeric): CC1=C2COC(=O)C2=C3C(=C1OC)C=CC(O3)(C)CCC(=O)O
• InChI: InChI=1S/C17H18O6/c1-9-11-8-22-16(20)13(11)15-10(14(9)21-3)4-6-17(2,23-15)7-5-12(18)19/h4,6H,5,7-8H2,1-3H3,(H,18,19)
• InChI Key: NPHAJGGSBOVYMR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.7821	78.21%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8080	80.80%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.8718	87.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5820	58.20%
P-glycoprotein inhibitior	-	0.8832	88.32%
P-glycoprotein substrate	-	0.7818	78.18%
CYP3A4 substrate	+	0.6079	60.79%
CYP2C9 substrate	-	0.6173	61.73%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.6927	69.27%
CYP2C9 inhibition	-	0.7816	78.16%
CYP2C19 inhibition	-	0.8960	89.60%
CYP2D6 inhibition	-	0.9199	91.99%
CYP1A2 inhibition	-	0.7667	76.67%
CYP2C8 inhibition	-	0.6648	66.48%
CYP inhibitory promiscuity	-	0.8516	85.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.4857	48.57%
Skin irritation	-	0.7609	76.09%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5150	51.50%
Micronuclear	-	0.7226	72.26%
Hepatotoxicity	+	0.6790	67.90%
skin sensitisation	-	0.8292	82.92%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9035	90.35%
Acute Oral Toxicity (c)	I	0.4014	40.14%
Estrogen receptor binding	+	0.7804	78.04%
Androgen receptor binding	-	0.5144	51.44%
Thyroid receptor binding	-	0.6442	64.42%
Glucocorticoid receptor binding	+	0.7591	75.91%
Aromatase binding	+	0.5873	58.73%
PPAR gamma	+	0.8559	85.59%
Honey bee toxicity	-	0.9154	91.54%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9549	95.49%

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	98.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.23%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.60%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.00%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.88%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.42%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.05%	85.14%
CHEMBL2535	P11166	Glucose transporter	87.55%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.61%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.13%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21861512
• LOTUS: LTS0088291
• wikiData: Q77567771