Fridamycin E

Details

• Internal ID: 2770d5a0-187f-45aa-b22d-3dc2303e0ad4
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (3R)-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-hydroxy-3-methylbutanoic acid
• InChI: InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1
• InChI Key: MVEDBMGRQONWSQ-LJQANCHMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₇
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.08960285 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• (3R)-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-hydroxy-3-methylbutanoic acid
• (3R)-4-(1,5-dihydroxy-9,10-dioxo-2-anthryl)-3-hydroxy-3-methyl-butanoic acid
• RefChem:141535
• 116120-54-8
• C12451
• AC1L9FBO
• SCHEMBL29885115
• CHEBI:31636
• MolPort-019-931-885
• NP-017134
• Q27114535

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9589	95.89%
Caco-2	-	0.7635	76.35%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7529	75.29%
OATP2B1 inhibitior	+	0.5745	57.45%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6887	68.87%
P-glycoprotein inhibitior	-	0.9069	90.69%
P-glycoprotein substrate	-	0.8010	80.10%
CYP3A4 substrate	+	0.5193	51.93%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.8865	88.65%
CYP2C19 inhibition	-	0.9480	94.80%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.8699	86.99%
CYP2C8 inhibition	-	0.7733	77.33%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.6328	63.28%
Skin irritation	-	0.6213	62.13%
Skin corrosion	-	0.8624	86.24%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6183	61.83%
Micronuclear	+	0.5259	52.59%
Hepatotoxicity	+	0.7427	74.27%
skin sensitisation	-	0.8359	83.59%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6105	61.05%
Acute Oral Toxicity (c)	III	0.5694	56.94%
Estrogen receptor binding	+	0.7753	77.53%
Androgen receptor binding	+	0.5881	58.81%
Thyroid receptor binding	-	0.5615	56.15%
Glucocorticoid receptor binding	+	0.9232	92.32%
Aromatase binding	+	0.6224	62.24%
PPAR gamma	+	0.8715	87.15%
Honey bee toxicity	-	0.9417	94.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
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
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.38%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.76%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.80%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	85.43%	91.49%
CHEMBL2535	P11166	Glucose transporter	84.93%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.61%	96.67%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	80.22%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 443847
• LOTUS: LTS0246462
• wikiData: Q27114535