Annulohypoxylomanol A

Details

• Internal ID: f455714c-2a04-44f0-85da-f743517b1e23
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,4S)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isochromene-4,8-diol
• InChI: InChI=1S/C12H16O5/c1-6-10(13)7-4-9(15-2)12(16-3)11(14)8(7)5-17-6/h4,6,10,13-14H,5H2,1-3H3/t6-,10-/m1/s1
• InChI Key: KMSMBLYGBFNLMU-LHLIQPBNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL4101201

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9470	94.70%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6026	60.26%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9339	93.39%
P-glycoprotein inhibitior	-	0.9549	95.49%
P-glycoprotein substrate	-	0.8126	81.26%
CYP3A4 substrate	+	0.5320	53.20%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	+	0.4449	44.49%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	-	0.6458	64.58%
CYP2C19 inhibition	+	0.5419	54.19%
CYP2D6 inhibition	-	0.6923	69.23%
CYP1A2 inhibition	+	0.8816	88.16%
CYP2C8 inhibition	-	0.5826	58.26%
CYP inhibitory promiscuity	-	0.5484	54.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6723	67.23%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.6008	60.08%
Skin irritation	-	0.7428	74.28%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4588	45.88%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8676	86.76%
Acute Oral Toxicity (c)	III	0.6630	66.30%
Estrogen receptor binding	-	0.6086	60.86%
Androgen receptor binding	-	0.6770	67.70%
Thyroid receptor binding	-	0.5075	50.75%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7924	79.24%
PPAR gamma	-	0.4912	49.12%
Honey bee toxicity	-	0.8958	89.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.7997	79.97%

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	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.99%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.11%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.04%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.14%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.00%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.34%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.22%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132850295
• LOTUS: LTS0177933
• wikiData: Q105143182