Annulohypoxylomanol B

Details

• Internal ID: f3f67ead-eb48-4b48-ac2c-35dd8e1da72e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,4S)-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-4,7,8-triol
• InChI: InChI=1S/C11H14O5/c1-5-9(12)6-3-8(15-2)11(14)10(13)7(6)4-16-5/h3,5,9,12-14H,4H2,1-2H3/t5-,9-/m1/s1
• InChI Key: YCOFXYVOWQZJDT-MLUIRONXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL4095352

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9027	90.27%
Caco-2	-	0.8223	82.23%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6195	61.95%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9851	98.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9460	94.60%
P-glycoprotein inhibitior	-	0.9594	95.94%
P-glycoprotein substrate	-	0.7448	74.48%
CYP3A4 substrate	+	0.5069	50.69%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	+	0.3969	39.69%
CYP3A4 inhibition	-	0.8437	84.37%
CYP2C9 inhibition	-	0.7087	70.87%
CYP2C19 inhibition	-	0.5079	50.79%
CYP2D6 inhibition	-	0.7042	70.42%
CYP1A2 inhibition	+	0.8816	88.16%
CYP2C8 inhibition	-	0.7054	70.54%
CYP inhibitory promiscuity	-	0.6905	69.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6430	64.30%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.7571	75.71%
Skin irritation	-	0.7115	71.15%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5654	56.54%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8519	85.19%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8071	80.71%
Acute Oral Toxicity (c)	III	0.6783	67.83%
Estrogen receptor binding	-	0.6287	62.87%
Androgen receptor binding	-	0.6121	61.21%
Thyroid receptor binding	-	0.5189	51.89%
Glucocorticoid receptor binding	+	0.6752	67.52%
Aromatase binding	-	0.7972	79.72%
PPAR gamma	-	0.6077	60.77%
Honey bee toxicity	-	0.8753	87.53%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5851	58.51%
Fish aquatic toxicity	+	0.8173	81.73%

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	98.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.72%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.57%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.54%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.26%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.34%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.58%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.36%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.29%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132850296
• LOTUS: LTS0005428
• wikiData: Q105346380