(+)-applanatumol R

Details

• Internal ID: 110a822a-88ff-41e4-ad66-30afa26fd017
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (2R,5R)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-(1-hydroxypropan-2-yl)oxolane-2-carboxylic acid
• InChI: InChI=1S/C16H20O7/c1-9(8-17)14-4-5-16(23-14,15(21)22)7-13(20)11-6-10(18)2-3-12(11)19/h2-3,6,9,14,17-19H,4-5,7-8H2,1H3,(H,21,22)/t9?,14-,16-/m1/s1
• InChI Key: VOBDLFOMWLMXRY-XPROPWDLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₇
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.12090297 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• RefChem:67265
• CHEBI:227587
• (2R,5R)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-(1-hydroxypropan-2-yl)oxolane-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9346	93.46%
Caco-2	-	0.7208	72.08%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9029	90.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6217	62.17%
BSEP inhibitior	-	0.7828	78.28%
P-glycoprotein inhibitior	-	0.9513	95.13%
P-glycoprotein substrate	-	0.7205	72.05%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6070	60.70%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.5795	57.95%
CYP2C9 inhibition	-	0.7963	79.63%
CYP2C19 inhibition	-	0.8409	84.09%
CYP2D6 inhibition	-	0.9600	96.00%
CYP1A2 inhibition	-	0.6575	65.75%
CYP2C8 inhibition	-	0.6288	62.88%
CYP inhibitory promiscuity	-	0.9165	91.65%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8616	86.16%
Skin irritation	-	0.6688	66.88%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.7940	79.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6497	64.97%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6039	60.39%
skin sensitisation	-	0.8914	89.14%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4767	47.67%
Acute Oral Toxicity (c)	III	0.6439	64.39%
Estrogen receptor binding	+	0.8120	81.20%
Androgen receptor binding	+	0.6904	69.04%
Thyroid receptor binding	-	0.4900	49.00%
Glucocorticoid receptor binding	+	0.8369	83.69%
Aromatase binding	+	0.6864	68.64%
PPAR gamma	+	0.5839	58.39%
Honey bee toxicity	-	0.9457	94.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7738	77.38%
Fish aquatic toxicity	+	0.9792	97.92%

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	97.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.24%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.11%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.66%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.76%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.09%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.67%	97.09%
CHEMBL236	P41143	Delta opioid receptor	84.18%	99.35%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.05%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.88%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132542828
• LOTUS: LTS0263330
• wikiData: Q105290078