Cordycepsidone A

Details

• Internal ID: bcad646a-aca4-46a1-89f5-9ea180321c42
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 5,18-dihydroxy-7,12-dimethyl-9,16-dioxo-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-4-carbaldehyde
• InChI: InChI=1S/C18H12O8/c1-6-3-10(20)8(4-19)15-11(6)18(23)26-14-7(2)9-5-24-17(22)12(9)13(21)16(14)25-15/h3-4,20-21H,5H2,1-2H3
• InChI Key: DCVXYIOOJVZZDC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₈
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.05321734 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9579	95.79%
Caco-2	+	0.6168	61.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7483	74.83%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.7637	76.37%
OATP1B3 inhibitior	-	0.2481	24.81%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7455	74.55%
P-glycoprotein inhibitior	-	0.8034	80.34%
P-glycoprotein substrate	-	0.8957	89.57%
CYP3A4 substrate	+	0.5237	52.37%
CYP2C9 substrate	-	0.5703	57.03%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.8655	86.55%
CYP2C9 inhibition	+	0.7510	75.10%
CYP2C19 inhibition	-	0.5296	52.96%
CYP2D6 inhibition	-	0.8625	86.25%
CYP1A2 inhibition	-	0.6707	67.07%
CYP2C8 inhibition	-	0.5723	57.23%
CYP inhibitory promiscuity	-	0.7017	70.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5911	59.11%
Eye corrosion	-	0.9909	99.09%
Eye irritation	+	0.8430	84.30%
Skin irritation	-	0.6933	69.33%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7205	72.05%
Micronuclear	+	0.6274	62.74%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7937	79.37%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4841	48.41%
Acute Oral Toxicity (c)	II	0.3395	33.95%
Estrogen receptor binding	+	0.8352	83.52%
Androgen receptor binding	+	0.6900	69.00%
Thyroid receptor binding	-	0.7455	74.55%
Glucocorticoid receptor binding	+	0.6527	65.27%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6273	62.73%
Honey bee toxicity	-	0.8935	89.35%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.59%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.97%	93.40%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	93.95%	98.21%
CHEMBL1951	P21397	Monoamine oxidase A	93.67%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.29%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.39%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.62%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.34%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.55%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.43%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.50%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57382387
• LOTUS: LTS0019040
• wikiData: Q103818277