Annulohypoxyloman A

Details

• Internal ID: f670b4fa-2b6b-4269-9494-cfee4f641ccd
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-3-methyl-3,4-dihydro-1H-isochromene-6,8-diol
• InChI: InChI=1S/C10H12O3/c1-6-2-7-3-8(11)4-10(12)9(7)5-13-6/h3-4,6,11-12H,2,5H2,1H3/t6-/m1/s1
• InChI Key: ATWBUGUSQHGDOQ-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL4098726

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	+	0.7612	76.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6605	66.05%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9570	95.70%
P-glycoprotein inhibitior	-	0.9840	98.40%
P-glycoprotein substrate	-	0.8984	89.84%
CYP3A4 substrate	-	0.5774	57.74%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.4113	41.13%
CYP3A4 inhibition	-	0.7160	71.60%
CYP2C9 inhibition	-	0.6620	66.20%
CYP2C19 inhibition	+	0.7054	70.54%
CYP2D6 inhibition	-	0.7657	76.57%
CYP1A2 inhibition	+	0.8474	84.74%
CYP2C8 inhibition	-	0.7903	79.03%
CYP inhibitory promiscuity	-	0.6207	62.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5999	59.99%
Eye corrosion	-	0.9729	97.29%
Eye irritation	+	0.9040	90.40%
Skin irritation	-	0.6705	67.05%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4902	49.02%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8068	80.68%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7182	71.82%
Acute Oral Toxicity (c)	III	0.6440	64.40%
Estrogen receptor binding	-	0.6372	63.72%
Androgen receptor binding	-	0.5229	52.29%
Thyroid receptor binding	-	0.7131	71.31%
Glucocorticoid receptor binding	-	0.7660	76.60%
Aromatase binding	-	0.9173	91.73%
PPAR gamma	-	0.5869	58.69%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8769	87.69%

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	98.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.02%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	90.35%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.79%	96.12%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.74%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.48%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.71%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.28%	94.73%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	81.94%	99.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.65%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.56%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.00%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132850292
• LOTUS: LTS0146215
• wikiData: Q104918722