(+)-applanatumol Z

Details

• Internal ID: 9462321c-9d65-415d-950a-0d2e279d41c7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl (1R,2R,3R)-2-(2,5-dihydroxybenzoyl)-3-hydroxycyclopentane-1-carboxylate
• InChI: InChI=1S/C14H16O6/c1-20-14(19)8-3-5-11(17)12(8)13(18)9-6-7(15)2-4-10(9)16/h2,4,6,8,11-12,15-17H,3,5H2,1H3/t8-,11-,12-/m1/s1
• InChI Key: SXPHWVWHKNUWLH-GGZOMVNGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₆
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.09468823 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9540	95.40%
Caco-2	+	0.6385	63.85%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9165	91.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9397	93.97%
P-glycoprotein inhibitior	-	0.9661	96.61%
P-glycoprotein substrate	-	0.6597	65.97%
CYP3A4 substrate	+	0.5344	53.44%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.9616	96.16%
CYP2C9 inhibition	-	0.8269	82.69%
CYP2C19 inhibition	-	0.8210	82.10%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.5535	55.35%
CYP2C8 inhibition	-	0.5812	58.12%
CYP inhibitory promiscuity	-	0.9565	95.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6499	64.99%
Eye corrosion	-	0.9722	97.22%
Eye irritation	-	0.6308	63.08%
Skin irritation	-	0.6032	60.32%
Skin corrosion	-	0.8450	84.50%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6220	62.20%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.9101	91.01%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6156	61.56%
Acute Oral Toxicity (c)	III	0.3926	39.26%
Estrogen receptor binding	+	0.8118	81.18%
Androgen receptor binding	+	0.8083	80.83%
Thyroid receptor binding	+	0.5451	54.51%
Glucocorticoid receptor binding	+	0.7825	78.25%
Aromatase binding	-	0.7876	78.76%
PPAR gamma	-	0.5496	54.96%
Honey bee toxicity	-	0.8822	88.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8023	80.23%

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	98.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.58%	97.09%
CHEMBL2535	P11166	Glucose transporter	87.09%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.86%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.79%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.16%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.05%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.76%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.48%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.38%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584171
• LOTUS: LTS0070048
• wikiData: Q77280494