(-)-applanatumol K

Details

• Internal ID: f0854f64-ae75-4634-8db8-3c6600f1a22b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (1S,2S,4S)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2,4-dihydroxy-3-methylidenecyclohexane-1-carboxylic acid
• InChI: InChI=1S/C16H18O7/c1-8-11(18)4-5-16(14(8)21,15(22)23)7-13(20)10-6-9(17)2-3-12(10)19/h2-3,6,11,14,17-19,21H,1,4-5,7H2,(H,22,23)/t11-,14-,16-/m0/s1
• InChI Key: GZVVHHXNPRBBSD-PJODQICGSA-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: 0.50
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9251	92.51%
Caco-2	-	0.8752	87.52%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8430	84.30%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8407	84.07%
BSEP inhibitior	-	0.8719	87.19%
P-glycoprotein inhibitior	-	0.9547	95.47%
P-glycoprotein substrate	-	0.7672	76.72%
CYP3A4 substrate	+	0.5098	50.98%
CYP2C9 substrate	-	0.8040	80.40%
CYP2D6 substrate	-	0.8567	85.67%
CYP3A4 inhibition	-	0.7452	74.52%
CYP2C9 inhibition	-	0.5583	55.83%
CYP2C19 inhibition	-	0.6048	60.48%
CYP2D6 inhibition	-	0.9065	90.65%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	+	0.5509	55.09%
CYP inhibitory promiscuity	-	0.8224	82.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8450	84.50%
Carcinogenicity (trinary)	Non-required	0.6761	67.61%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.5139	51.39%
Skin irritation	-	0.6672	66.72%
Skin corrosion	-	0.9114	91.14%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7149	71.49%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.5256	52.56%
skin sensitisation	+	0.4741	47.41%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6418	64.18%
Acute Oral Toxicity (c)	III	0.6419	64.19%
Estrogen receptor binding	+	0.7232	72.32%
Androgen receptor binding	+	0.6615	66.15%
Thyroid receptor binding	+	0.5868	58.68%
Glucocorticoid receptor binding	+	0.8273	82.73%
Aromatase binding	+	0.6325	63.25%
PPAR gamma	+	0.6432	64.32%
Honey bee toxicity	-	0.9137	91.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	98.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.01%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.41%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.51%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	85.89%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.05%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.56%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.87%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.66%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132542821
• LOTUS: LTS0120455
• wikiData: Q75055023