(+)-applanatumol W

Details

• Internal ID: 14f2aeb5-aa3e-412b-87b2-f4b4a8b14fb7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl (1R,2R,3S)-2-(2,5-dihydroxybenzoyl)-3-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate
• InChI: InChI=1S/C17H18O6/c1-9(8-18)11-4-5-12(17(22)23-2)15(11)16(21)13-7-10(19)3-6-14(13)20/h3,6-8,11-12,15,19-20H,1,4-5H2,2H3/t11-,12-,15-/m1/s1
• InChI Key: VOSMLEIXNQUDNH-LALPHHSUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	+	0.6453	64.53%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8958	89.58%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8908	89.08%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8564	85.64%
P-glycoprotein inhibitior	-	0.9003	90.03%
P-glycoprotein substrate	-	0.6142	61.42%
CYP3A4 substrate	+	0.5592	55.92%
CYP2C9 substrate	-	0.7822	78.22%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.8957	89.57%
CYP2C9 inhibition	+	0.5903	59.03%
CYP2C19 inhibition	+	0.5881	58.81%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	+	0.6952	69.52%
CYP2C8 inhibition	+	0.5646	56.46%
CYP inhibitory promiscuity	-	0.6896	68.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6990	69.90%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	-	0.9537	95.37%
Eye irritation	-	0.7570	75.70%
Skin irritation	-	0.6299	62.99%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5209	52.09%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5248	52.48%
skin sensitisation	-	0.6997	69.97%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.4565	45.65%
Estrogen receptor binding	+	0.7147	71.47%
Androgen receptor binding	+	0.8468	84.68%
Thyroid receptor binding	+	0.5607	56.07%
Glucocorticoid receptor binding	+	0.7792	77.92%
Aromatase binding	-	0.7049	70.49%
PPAR gamma	-	0.6396	63.96%
Honey bee toxicity	-	0.8564	85.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9887	98.87%

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	99.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.68%	91.19%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.51%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.31%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	85.23%	91.49%
CHEMBL4208	P20618	Proteasome component C5	85.00%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.62%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.33%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.12%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587970
• LOTUS: LTS0234627
• wikiData: Q105290409