(-)-Orthosporin

Details

• Internal ID: 2ecf7c16-78c2-41b3-9520-129c0f583d7d
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3-[(2R)-2-hydroxypropyl]isochromen-1-one
• InChI: InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m1/s1
• InChI Key: XXDAFMSOQNYLBY-ZCFIWIBFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9433	94.33%
Caco-2	+	0.8237	82.37%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4665	46.65%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9428	94.28%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.8890	88.90%
CYP3A4 substrate	-	0.5826	58.26%
CYP2C9 substrate	+	0.6812	68.12%
CYP2D6 substrate	-	0.8492	84.92%
CYP3A4 inhibition	+	0.6203	62.03%
CYP2C9 inhibition	-	0.9228	92.28%
CYP2C19 inhibition	-	0.9031	90.31%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.6521	65.21%
CYP2C8 inhibition	-	0.8672	86.72%
CYP inhibitory promiscuity	-	0.8310	83.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5574	55.74%
Eye corrosion	-	0.9812	98.12%
Eye irritation	+	0.7352	73.52%
Skin irritation	-	0.6439	64.39%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8630	86.30%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8642	86.42%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6816	68.16%
Acute Oral Toxicity (c)	III	0.6843	68.43%
Estrogen receptor binding	+	0.5320	53.20%
Androgen receptor binding	+	0.7217	72.17%
Thyroid receptor binding	-	0.5164	51.64%
Glucocorticoid receptor binding	+	0.7519	75.19%
Aromatase binding	-	0.5610	56.10%
PPAR gamma	+	0.6573	65.73%
Honey bee toxicity	-	0.9363	93.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8337	83.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.59%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.09%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.75%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.71%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.51%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.83%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.35%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.63%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.74%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5324552
• LOTUS: LTS0256222
• wikiData: Q77569062