Juglomycin I

Details

• Internal ID: 41a6c541-a903-4073-b5ff-e4424e4319fe
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S)-4-[(1R,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoic acid
• SMILES (Canonical): C1C(C(C2=C(C1=O)C(=CC=C2)O)O)CC(CC(=O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](C2=C(C1=O)C(=CC=C2)O)O)C[C@@H](CC(=O)O)O
• InChI: InChI=1S/C14H16O6/c15-8(6-12(18)19)4-7-5-11(17)13-9(14(7)20)2-1-3-10(13)16/h1-3,7-8,14-16,20H,4-6H2,(H,18,19)/t7-,8+,14-/m1/s1
• InChI Key: XBJVFEJJNKWSBW-CYVIZDSUSA-N
• Popularity: 0 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): 115.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9439	94.39%
Caco-2	-	0.8227	82.27%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7594	75.94%
OATP2B1 inhibitior	-	0.7201	72.01%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9185	91.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9765	97.65%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.7038	70.38%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	0.5993	59.93%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.8063	80.63%
CYP2C9 inhibition	-	0.9251	92.51%
CYP2C19 inhibition	-	0.9479	94.79%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.9348	93.48%
CYP2C8 inhibition	-	0.8339	83.39%
CYP inhibitory promiscuity	-	0.9321	93.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8932	89.32%
Carcinogenicity (trinary)	Non-required	0.6760	67.60%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8302	83.02%
Skin irritation	+	0.4939	49.39%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7758	77.58%
Micronuclear	+	0.5618	56.18%
Hepatotoxicity	+	0.6086	60.86%
skin sensitisation	-	0.7042	70.42%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5794	57.94%
Acute Oral Toxicity (c)	III	0.5163	51.63%
Estrogen receptor binding	+	0.6558	65.58%
Androgen receptor binding	+	0.5517	55.17%
Thyroid receptor binding	-	0.6852	68.52%
Glucocorticoid receptor binding	+	0.7563	75.63%
Aromatase binding	-	0.6933	69.33%
PPAR gamma	+	0.6001	60.01%
Honey bee toxicity	-	0.8696	86.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9709	97.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.70%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.94%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.78%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.30%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.00%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.11%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.38%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102466592
• LOTUS: LTS0088170
• wikiData: Q75064702