(+)-applanatumol N

Details

• Internal ID: 941a03a8-f2d1-4eea-985c-1f18be5eb222
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (1R,2R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-3-ene-1-carboxylic acid
• InChI: InChI=1S/C16H18O7/c17-8-9-2-1-5-16(14(9)21,15(22)23)7-13(20)11-6-10(18)3-4-12(11)19/h2-4,6,14,17-19,21H,1,5,7-8H2,(H,22,23)/t14-,16-/m1/s1
• InChI Key: GUVHIYQXEZUQDO-GDBMZVCRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₇
• Molecular Weight: 322.31 g/mol
• Exact Mass: 322.10525291 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9289	92.89%
Caco-2	-	0.8908	89.08%
Blood Brain Barrier	-	0.7219	72.19%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9095	90.95%
OATP2B1 inhibitior	-	0.7067	70.67%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6433	64.33%
BSEP inhibitior	-	0.6991	69.91%
P-glycoprotein inhibitior	-	0.9612	96.12%
P-glycoprotein substrate	-	0.7527	75.27%
CYP3A4 substrate	-	0.5123	51.23%
CYP2C9 substrate	-	0.8069	80.69%
CYP2D6 substrate	-	0.8616	86.16%
CYP3A4 inhibition	-	0.8245	82.45%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8829	88.29%
CYP1A2 inhibition	-	0.6412	64.12%
CYP2C8 inhibition	+	0.4760	47.60%
CYP inhibitory promiscuity	-	0.7932	79.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9193	91.93%
Carcinogenicity (trinary)	Non-required	0.7220	72.20%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.6222	62.22%
Skin irritation	-	0.7630	76.30%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7105	71.05%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.7303	73.03%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6401	64.01%
Acute Oral Toxicity (c)	III	0.6395	63.95%
Estrogen receptor binding	+	0.6740	67.40%
Androgen receptor binding	+	0.6458	64.58%
Thyroid receptor binding	-	0.5740	57.40%
Glucocorticoid receptor binding	+	0.8042	80.42%
Aromatase binding	+	0.7621	76.21%
PPAR gamma	+	0.7525	75.25%
Honey bee toxicity	-	0.9018	90.18%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	98.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.89%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.51%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.10%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.47%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.81%	91.71%
CHEMBL4208	P20618	Proteasome component C5	84.38%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.25%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.85%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583299
• LOTUS: LTS0044087
• wikiData: Q75058826