Mopanol B

Details

• Internal ID: 10dafab1-bd49-46f4-8bd9-597cb1266da5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: (6aS,7S,12aR)-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,7,10-tetrol
• InChI: InChI=1S/C16H14O6/c17-7-1-2-9-12(5-7)22-15-8-3-4-11(18)13(19)10(8)6-21-16(15)14(9)20/h1-5,14-20H,6H2/t14-,15+,16-/m0/s1
• InChI Key: AQPFFYOIRKEBDI-XHSDSOJGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• (6aS)-5,6a,7,12abeta-Tetrahydro[2]benzopyrano[4,3-b][1]benzopyran-3,4,7beta,10-tetrol
• (6aS,7S,12aR)-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-3,4,7,10-tetrol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8089	80.89%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6862	68.62%
OATP2B1 inhibitior	-	0.5787	57.87%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9868	98.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8665	86.65%
P-glycoprotein inhibitior	-	0.9100	91.00%
P-glycoprotein substrate	-	0.7444	74.44%
CYP3A4 substrate	+	0.5225	52.25%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	+	0.3839	38.39%
CYP3A4 inhibition	-	0.9277	92.77%
CYP2C9 inhibition	-	0.5589	55.89%
CYP2C19 inhibition	-	0.5632	56.32%
CYP2D6 inhibition	-	0.8197	81.97%
CYP1A2 inhibition	+	0.7454	74.54%
CYP2C8 inhibition	+	0.5053	50.53%
CYP inhibitory promiscuity	-	0.8198	81.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5958	59.58%
Eye corrosion	-	0.9904	99.04%
Eye irritation	+	0.6731	67.31%
Skin irritation	-	0.6290	62.90%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5358	53.58%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8099	80.99%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8653	86.53%
Acute Oral Toxicity (c)	III	0.3471	34.71%
Estrogen receptor binding	+	0.5407	54.07%
Androgen receptor binding	+	0.6372	63.72%
Thyroid receptor binding	+	0.6918	69.18%
Glucocorticoid receptor binding	+	0.6659	66.59%
Aromatase binding	+	0.5505	55.05%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8494	84.94%

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	99.01%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.39%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	90.09%	91.49%
CHEMBL240	Q12809	HERG	89.24%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.96%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.11%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.06%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.34%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.29%	86.33%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	85.48%	96.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.25%	98.95%
CHEMBL2535	P11166	Glucose transporter	81.75%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.50%	83.10%

Plants that contains it

• Colophospermum mopane
• Peltogyne venosa

Cross-Links

• PubChem: 15560614
• LOTUS: LTS0255110
• wikiData: Q104916979