Wailupemycin J

Details

• Internal ID: aba29d39-1979-4b9b-9b93-4e45ded47d40
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (3R)-3,6,9-trihydroxy-8-phenyl-3,4-dihydro-2H-anthracen-1-one
• InChI: InChI=1S/C20H16O4/c21-14-7-12-6-13-8-15(22)10-17(23)19(13)20(24)18(12)16(9-14)11-4-2-1-3-5-11/h1-7,9,15,21-22,24H,8,10H2/t15-/m1/s1
• InChI Key: YOJJCUNCVRFLIN-OAHLLOKOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₄
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.10485899 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	-	0.6452	64.52%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8545	85.45%
OATP2B1 inhibitior	-	0.5733	57.33%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4829	48.29%
P-glycoprotein inhibitior	-	0.7591	75.91%
P-glycoprotein substrate	-	0.8308	83.08%
CYP3A4 substrate	+	0.5070	50.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7685	76.85%
CYP3A4 inhibition	-	0.6399	63.99%
CYP2C9 inhibition	+	0.5705	57.05%
CYP2C19 inhibition	+	0.5330	53.30%
CYP2D6 inhibition	-	0.8218	82.18%
CYP1A2 inhibition	+	0.7554	75.54%
CYP2C8 inhibition	+	0.5497	54.97%
CYP inhibitory promiscuity	-	0.6801	68.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8224	82.24%
Carcinogenicity (trinary)	Non-required	0.4761	47.61%
Eye corrosion	-	0.9953	99.53%
Eye irritation	-	0.5701	57.01%
Skin irritation	+	0.5414	54.14%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6060	60.60%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.8374	83.74%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5542	55.42%
Acute Oral Toxicity (c)	III	0.5963	59.63%
Estrogen receptor binding	+	0.7637	76.37%
Androgen receptor binding	+	0.8046	80.46%
Thyroid receptor binding	-	0.5388	53.88%
Glucocorticoid receptor binding	+	0.8305	83.05%
Aromatase binding	+	0.7020	70.20%
PPAR gamma	+	0.9319	93.19%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9613	96.13%

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	98.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.43%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.73%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.48%	99.15%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.37%	92.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.12%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.68%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	81.83%	91.49%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.70%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590209
• LOTUS: LTS0160040
• wikiData: Q105351340