Alokicenone F

Details

• Internal ID: a127d89b-fb7b-4c0b-ba00-ee82b7af63a2
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
• InChI: InChI=1S/C16H16O5/c1-7-3-9(21-2)4-8-5-10-11(17)6-12(18)15(19)14(10)16(20)13(7)8/h3-5,11-12,17-18,20H,6H2,1-2H3/t11-,12-/m0/s1
• InChI Key: ZKLWIEJZSZBHCH-RYUDHWBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 5
• 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	+	0.9875	98.75%
Caco-2	-	0.5919	59.19%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6377	63.77%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6996	69.96%
P-glycoprotein inhibitior	-	0.9351	93.51%
P-glycoprotein substrate	-	0.8313	83.13%
CYP3A4 substrate	+	0.5523	55.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7674	76.74%
CYP3A4 inhibition	+	0.6355	63.55%
CYP2C9 inhibition	-	0.7102	71.02%
CYP2C19 inhibition	+	0.5076	50.76%
CYP2D6 inhibition	-	0.6717	67.17%
CYP1A2 inhibition	+	0.8550	85.50%
CYP2C8 inhibition	-	0.6472	64.72%
CYP inhibitory promiscuity	-	0.5962	59.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6216	62.16%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8009	80.09%
Skin irritation	-	0.5906	59.06%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5284	52.84%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.8122	81.22%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6540	65.40%
Acute Oral Toxicity (c)	III	0.6636	66.36%
Estrogen receptor binding	+	0.7694	76.94%
Androgen receptor binding	+	0.6130	61.30%
Thyroid receptor binding	-	0.5751	57.51%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	-	0.5342	53.42%
PPAR gamma	+	0.5743	57.43%
Honey bee toxicity	-	0.8978	89.78%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8784	87.84%

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	97.20%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.80%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.16%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	92.98%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.82%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.61%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.26%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.92%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.75%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.57%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.54%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590311
• LOTUS: LTS0276217
• wikiData: Q105378569