Ophiohayatone A

Details

• Internal ID: 87ec63fa-0646-4623-903d-3d42253d67e6
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
• InChI: InChI=1S/C16H12O5/c1-21-7-8-4-11-13(6-14(8)18)16(20)12-5-9(17)2-3-10(12)15(11)19/h2-6,17-18H,7H2,1H3
• InChI Key: BTNISWPIOSAYEQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₅
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.5644	56.44%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8871	88.71%
OATP2B1 inhibitior	-	0.7127	71.27%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8974	89.74%
P-glycoprotein inhibitior	-	0.8934	89.34%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	-	0.5360	53.60%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.7097	70.97%
CYP3A4 inhibition	-	0.8996	89.96%
CYP2C9 inhibition	+	0.5476	54.76%
CYP2C19 inhibition	+	0.5184	51.84%
CYP2D6 inhibition	-	0.8402	84.02%
CYP1A2 inhibition	+	0.8990	89.90%
CYP2C8 inhibition	-	0.8055	80.55%
CYP inhibitory promiscuity	-	0.7624	76.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7995	79.95%
Carcinogenicity (trinary)	Non-required	0.5939	59.39%
Eye corrosion	-	0.9854	98.54%
Eye irritation	+	0.9309	93.09%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8217	82.17%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.6262	62.62%
skin sensitisation	-	0.8890	88.90%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6255	62.55%
Estrogen receptor binding	+	0.8262	82.62%
Androgen receptor binding	+	0.8131	81.31%
Thyroid receptor binding	-	0.5130	51.30%
Glucocorticoid receptor binding	+	0.8704	87.04%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.7450	74.50%
Honey bee toxicity	-	0.8829	88.29%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9847	98.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.59%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.96%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.69%	90.71%
CHEMBL2535	P11166	Glucose transporter	83.95%	98.75%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.90%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.54%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	83.17%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.25%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.52%	94.00%

Plants that contains it

• Ophiorrhiza hayatana

Cross-Links

• PubChem: 11580062
• LOTUS: LTS0144461
• wikiData: Q104945755