Cryptostictic acid

Details

• Internal ID: a6654756-d40d-4c21-97f5-95fa913d11e1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 13,17-dihydroxy-4-(hydroxymethyl)-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
• SMILES (Canonical): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)CO)OC
• SMILES (Isomeric): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)CO)OC
• InChI: InChI=1S/C19H16O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4,19-21,24H,5H2,1-3H3
• InChI Key: RXSMOJAAXFOGKM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₉
• Molecular Weight: 388.30 g/mol
• Exact Mass: 388.07943208 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• Reduced stictic acid, 8
• BDBM29674

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9432	94.32%
Caco-2	+	0.5600	56.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6993	69.93%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	-	0.3487	34.87%
OATP1B3 inhibitior	-	0.3576	35.76%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7213	72.13%
P-glycoprotein inhibitior	-	0.6583	65.83%
P-glycoprotein substrate	-	0.7308	73.08%
CYP3A4 substrate	+	0.5768	57.68%
CYP2C9 substrate	-	0.5831	58.31%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.6663	66.63%
CYP2C9 inhibition	+	0.6838	68.38%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9178	91.78%
CYP1A2 inhibition	-	0.7141	71.41%
CYP2C8 inhibition	+	0.6221	62.21%
CYP inhibitory promiscuity	+	0.5478	54.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5151	51.51%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.5727	57.27%
Skin irritation	-	0.8266	82.66%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5887	58.87%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.6301	63.01%
skin sensitisation	-	0.7884	78.84%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8894	88.94%
Acute Oral Toxicity (c)	II	0.4304	43.04%
Estrogen receptor binding	+	0.8497	84.97%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5698	56.98%
Glucocorticoid receptor binding	+	0.8075	80.75%
Aromatase binding	+	0.6456	64.56%
PPAR gamma	+	0.7207	72.07%
Honey bee toxicity	-	0.8597	85.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9534	95.34%

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	98.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.68%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.60%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.66%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.04%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.55%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.13%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.29%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.00%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.22%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14991098
• LOTUS: LTS0013183
• wikiData: Q77495767