Mollicellin O

Details

• Internal ID: 61bcb499-3ec8-4f1e-9328-7c5ee8e13067
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 10-(ethoxymethyl)-2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C23H26O6/c1-6-27-11-16-17(24)9-13(4)20-22(16)28-19-10-18(25)15(8-7-12(2)3)14(5)21(19)29-23(20)26/h7,9-10,24-25H,6,8,11H2,1-5H3
• InChI Key: BNZBULUKUXRXNL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₆
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.17293854 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.08
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.7392	73.92%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7361	73.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7960	79.60%
OATP1B3 inhibitior	+	0.8820	88.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8219	82.19%
P-glycoprotein inhibitior	+	0.6017	60.17%
P-glycoprotein substrate	-	0.8780	87.80%
CYP3A4 substrate	+	0.5687	56.87%
CYP2C9 substrate	-	0.5736	57.36%
CYP2D6 substrate	-	0.8449	84.49%
CYP3A4 inhibition	-	0.8990	89.90%
CYP2C9 inhibition	+	0.6784	67.84%
CYP2C19 inhibition	+	0.7153	71.53%
CYP2D6 inhibition	-	0.7840	78.40%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5887	58.87%
CYP inhibitory promiscuity	+	0.5456	54.56%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6622	66.22%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.5927	59.27%
Skin irritation	-	0.7945	79.45%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6752	67.52%
Micronuclear	-	0.5826	58.26%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.7122	71.22%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5375	53.75%
Acute Oral Toxicity (c)	III	0.6142	61.42%
Estrogen receptor binding	+	0.9451	94.51%
Androgen receptor binding	+	0.6961	69.61%
Thyroid receptor binding	+	0.5456	54.56%
Glucocorticoid receptor binding	+	0.8504	85.04%
Aromatase binding	+	0.6812	68.12%
PPAR gamma	+	0.8622	86.22%
Honey bee toxicity	-	0.8417	84.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	97.62%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	97.55%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.14%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.81%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.64%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.90%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.88%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.72%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.24%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.27%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.01%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684100
• LOTUS: LTS0232694
• wikiData: Q104939110