Isoasperflavin

Details

• Internal ID: 22c4bf3f-d908-4f85-b968-e6a0b72dcb14
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (3R,4S)-4,6,9-trihydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-anthracen-1-one
• InChI: InChI=1S/C16H16O5/c1-7-3-11(18)14-10(15(7)19)5-8-4-9(17)6-12(21-2)13(8)16(14)20/h4-7,15,17,19-20H,3H2,1-2H3/t7-,15+/m1/s1
• InChI Key: USXWNPRVDQRHME-MLXNANBUSA-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: 2.40
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL573782
• SCHEMBL16226849

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.5695	56.95%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8500	85.00%
OATP2B1 inhibitior	-	0.7187	71.87%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8590	85.90%
P-glycoprotein inhibitior	-	0.9214	92.14%
P-glycoprotein substrate	-	0.7033	70.33%
CYP3A4 substrate	+	0.5767	57.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7707	77.07%
CYP3A4 inhibition	-	0.6285	62.85%
CYP2C9 inhibition	-	0.6116	61.16%
CYP2C19 inhibition	+	0.6530	65.30%
CYP2D6 inhibition	-	0.7035	70.35%
CYP1A2 inhibition	+	0.9661	96.61%
CYP2C8 inhibition	+	0.4854	48.54%
CYP inhibitory promiscuity	-	0.6182	61.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8244	82.44%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.6518	65.18%
Skin irritation	-	0.6939	69.39%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6343	63.43%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.9038	90.38%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6014	60.14%
Acute Oral Toxicity (c)	III	0.4245	42.45%
Estrogen receptor binding	+	0.6744	67.44%
Androgen receptor binding	+	0.6091	60.91%
Thyroid receptor binding	-	0.5218	52.18%
Glucocorticoid receptor binding	+	0.7532	75.32%
Aromatase binding	-	0.6004	60.04%
PPAR gamma	+	0.6292	62.92%
Honey bee toxicity	-	0.8290	82.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5851	58.51%
Fish aquatic toxicity	+	0.9790	97.90%

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	98.00%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.25%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.01%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.85%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.32%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.88%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.30%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.00%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.50%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25157560
• LOTUS: LTS0039222
• wikiData: Q77423573