Paraphaeosphaerin C

Details

• Internal ID: bdf1c9aa-9870-43b9-99c4-e2590c6a6a7a
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3-[(E,3S)-3-hydroxy-4-[(2R,3R)-3-[(2R)-2-hydroxypropyl]oxiran-2-yl]but-1-enyl]isochromen-1-one
• InChI: InChI=1S/C18H20O7/c1-9(19)4-15-16(25-15)8-11(20)2-3-13-6-10-5-12(21)7-14(22)17(10)18(23)24-13/h2-3,5-7,9,11,15-16,19-22H,4,8H2,1H3/b3-2+/t9-,11-,15-,16-/m1/s1
• InChI Key: YJWRSMDKBNPFHP-AVJVPKKHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₇
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9511	95.11%
Caco-2	-	0.6194	61.94%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5053	50.53%
OATP2B1 inhibitior	-	0.7099	70.99%
OATP1B1 inhibitior	+	0.8683	86.83%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7991	79.91%
P-glycoprotein inhibitior	-	0.6924	69.24%
P-glycoprotein substrate	-	0.7783	77.83%
CYP3A4 substrate	+	0.5443	54.43%
CYP2C9 substrate	+	0.6405	64.05%
CYP2D6 substrate	-	0.8519	85.19%
CYP3A4 inhibition	+	0.6912	69.12%
CYP2C9 inhibition	-	0.8807	88.07%
CYP2C19 inhibition	-	0.8480	84.80%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.8338	83.38%
CYP2C8 inhibition	-	0.6242	62.42%
CYP inhibitory promiscuity	-	0.8094	80.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4597	45.97%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9393	93.93%
Skin irritation	-	0.6684	66.84%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7517	75.17%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7097	70.97%
Acute Oral Toxicity (c)	III	0.5260	52.60%
Estrogen receptor binding	+	0.8156	81.56%
Androgen receptor binding	+	0.6637	66.37%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7022	70.22%
Aromatase binding	+	0.7126	71.26%
PPAR gamma	+	0.7767	77.67%
Honey bee toxicity	-	0.8380	83.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	98.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.63%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.19%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	89.15%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.01%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.97%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.12%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.24%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.88%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.49%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101402550
• LOTUS: LTS0062652
• wikiData: Q77499883