mulberroside B

Details

• Internal ID: 6d80ab00-f705-43ce-89b4-6041dd4d0683
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: 6,8-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• SMILES (Canonical): C1=CC(=O)OC2=C(C(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=O)OC2=C(C(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O)O
• InChI: InChI=1S/C15H16O10/c16-4-7-9(19)10(20)11(21)15(23-7)25-14-6(17)3-5-1-2-8(18)24-13(5)12(14)22/h1-3,7,9-11,15-17,19-22H,4H2
• InChI Key: OVWDYBVVCXLYFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₁₀
• Molecular Weight: 356.28 g/mol
• Exact Mass: 356.07434670 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -1.62
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5923	59.23%
Caco-2	-	0.9286	92.86%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5362	53.62%
OATP2B1 inhibitior	-	0.5524	55.24%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8636	86.36%
P-glycoprotein inhibitior	-	0.9063	90.63%
P-glycoprotein substrate	-	0.9475	94.75%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	0.8141	81.41%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.9207	92.07%
CYP2C9 inhibition	-	0.9414	94.14%
CYP2C19 inhibition	-	0.9119	91.19%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.7174	71.74%
CYP inhibitory promiscuity	-	0.8472	84.72%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7090	70.90%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.7511	75.11%
Skin irritation	-	0.7983	79.83%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5863	58.63%
Micronuclear	+	0.6033	60.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8523	85.23%
Acute Oral Toxicity (c)	III	0.4513	45.13%
Estrogen receptor binding	+	0.6357	63.57%
Androgen receptor binding	+	0.5783	57.83%
Thyroid receptor binding	+	0.5241	52.41%
Glucocorticoid receptor binding	+	0.7193	71.93%
Aromatase binding	+	0.6223	62.23%
PPAR gamma	+	0.7006	70.06%
Honey bee toxicity	-	0.8490	84.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7050	70.50%
Fish aquatic toxicity	+	0.7790	77.90%

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	99.09%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.35%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.78%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	86.13%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.32%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.65%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.63%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%

Plants that contains it

• Lasiosiphon glaucus

Cross-Links

• PubChem: 139600698
• LOTUS: LTS0189191
• wikiData: Q105201455