Wailupemycin F

Details

• Internal ID: 82786a1b-74e3-4ef1-a966-7bd4d1219e21
• Taxonomy: Benzenoids > Naphthalenes > Phenylnaphthalenes
• IUPAC Name: 6-(4,7-dihydroxy-5-oxo-2-phenyl-7,8-dihydro-6H-naphthalen-1-yl)-4-hydroxypyran-2-one
• SMILES (Canonical): C1C(CC(=O)C2=C(C=C(C(=C21)C3=CC(=CC(=O)O3)O)C4=CC=CC=C4)O)O
• SMILES (Isomeric): C1C(CC(=O)C2=C(C=C(C(=C21)C3=CC(=CC(=O)O3)O)C4=CC=CC=C4)O)O
• InChI: InChI=1S/C21H16O6/c22-12-6-15-20(18-8-13(23)9-19(26)27-18)14(11-4-2-1-3-5-11)10-17(25)21(15)16(24)7-12/h1-5,8-10,12,22-23,25H,6-7H2
• InChI Key: LKSLATAQAAIOTG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₆O₆
• Molecular Weight: 364.30 g/mol
• Exact Mass: 364.09468823 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9359	93.59%
Caco-2	-	0.6893	68.93%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8155	81.55%
OATP2B1 inhibitior	-	0.5784	57.84%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6033	60.33%
P-glycoprotein inhibitior	-	0.7935	79.35%
P-glycoprotein substrate	-	0.8484	84.84%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	+	0.8327	83.27%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.8957	89.57%
CYP2C9 inhibition	+	0.6640	66.40%
CYP2C19 inhibition	-	0.8540	85.40%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.9101	91.01%
CYP2C8 inhibition	+	0.6956	69.56%
CYP inhibitory promiscuity	-	0.9288	92.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6327	63.27%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.7633	76.33%
Skin irritation	-	0.6273	62.73%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6119	61.19%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9252	92.52%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5836	58.36%
Acute Oral Toxicity (c)	I	0.7016	70.16%
Estrogen receptor binding	+	0.7289	72.89%
Androgen receptor binding	+	0.8675	86.75%
Thyroid receptor binding	-	0.6797	67.97%
Glucocorticoid receptor binding	+	0.7150	71.50%
Aromatase binding	+	0.6048	60.48%
PPAR gamma	+	0.9204	92.04%
Honey bee toxicity	-	0.8077	80.77%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9598	95.98%

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	99.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.90%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.49%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.62%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.79%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.44%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.27%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54712251
• LOTUS: LTS0146765
• wikiData: Q105153258