Mollicellin R

Details

• Internal ID: 818bb580-eca9-49c2-b461-76b2c85a607d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 10-hydroxy-2,2,5,8-tetramethyl-7-oxochromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde
• InChI: InChI=1S/C21H18O6/c1-10-7-14(23)13(9-22)19-17(10)20(24)26-18-11(2)12-5-6-21(3,4)27-15(12)8-16(18)25-19/h5-9,23H,1-4H3
• InChI Key: WERIJWMZARYEAA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9681	96.81%
Caco-2	+	0.8177	81.77%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7003	70.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7189	71.89%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8148	81.48%
P-glycoprotein inhibitior	-	0.4569	45.69%
P-glycoprotein substrate	-	0.8121	81.21%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	-	0.5831	58.31%
CYP2D6 substrate	-	0.8495	84.95%
CYP3A4 inhibition	-	0.6961	69.61%
CYP2C9 inhibition	-	0.8263	82.63%
CYP2C19 inhibition	-	0.8531	85.31%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.8856	88.56%
CYP2C8 inhibition	+	0.5534	55.34%
CYP inhibitory promiscuity	-	0.8953	89.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4333	43.33%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.7070	70.70%
Skin irritation	-	0.6705	67.05%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5702	57.02%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.7783	77.83%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.4842	48.42%
Estrogen receptor binding	+	0.9026	90.26%
Androgen receptor binding	+	0.5832	58.32%
Thyroid receptor binding	+	0.7389	73.89%
Glucocorticoid receptor binding	+	0.7340	73.40%
Aromatase binding	-	0.5074	50.74%
PPAR gamma	+	0.8311	83.11%
Honey bee toxicity	-	0.8978	89.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9898	98.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.44%	93.40%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.70%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.80%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.06%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.04%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.75%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	80.94%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.63%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684103
• LOTUS: LTS0036134
• wikiData: Q105303332