Conoideochromane A

Details

• Internal ID: 3f9a9d20-ce1b-4735-a3bb-42cfbbab05f1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromene-3,8-diol
• InChI: InChI=1S/C12H16O4/c1-12(2)10(15)5-8-3-7(6-13)4-9(14)11(8)16-12/h3-4,10,13-15H,5-6H2,1-2H3
• InChI Key: MUCYGJOXYSXJMX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	+	0.6808	68.08%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6839	68.39%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9590	95.90%
P-glycoprotein inhibitior	-	0.9488	94.88%
P-glycoprotein substrate	-	0.8033	80.33%
CYP3A4 substrate	+	0.5140	51.40%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	+	0.4902	49.02%
CYP3A4 inhibition	-	0.8220	82.20%
CYP2C9 inhibition	-	0.7640	76.40%
CYP2C19 inhibition	-	0.7098	70.98%
CYP2D6 inhibition	-	0.8524	85.24%
CYP1A2 inhibition	-	0.5534	55.34%
CYP2C8 inhibition	-	0.8223	82.23%
CYP inhibitory promiscuity	-	0.6951	69.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7013	70.13%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.5864	58.64%
Skin irritation	-	0.7415	74.15%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5485	54.85%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7861	78.61%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6284	62.84%
Acute Oral Toxicity (c)	III	0.6392	63.92%
Estrogen receptor binding	-	0.7680	76.80%
Androgen receptor binding	-	0.5715	57.15%
Thyroid receptor binding	+	0.5339	53.39%
Glucocorticoid receptor binding	+	0.6110	61.10%
Aromatase binding	-	0.8322	83.22%
PPAR gamma	-	0.5671	56.71%
Honey bee toxicity	-	0.9019	90.19%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7740	77.40%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.33%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL233	P35372	Mu opioid receptor	88.33%	97.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.31%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.84%	95.89%
CHEMBL236	P41143	Delta opioid receptor	85.82%	99.35%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.78%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.91%	97.09%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.55%	97.50%
CHEMBL4208	P20618	Proteasome component C5	82.55%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.38%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.88%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.41%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.09%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682227
• LOTUS: LTS0144431
• wikiData: Q105172190