Cystochromone C

Details

• Internal ID: a4dd0756-b551-4fcf-855c-729581f62cac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 5-(14,15-dihydroxy-14-methylpentadecyl)-7-hydroxy-2-(2-oxopropyl)chromen-4-one
• SMILES (Canonical): CC(=O)CC1=CC(=O)C2=C(C=C(C=C2O1)O)CCCCCCCCCCCCCC(C)(CO)O
• SMILES (Isomeric): CC(=O)CC1=CC(=O)C2=C(C=C(C=C2O1)O)CCCCCCCCCCCCCC(C)(CO)O
• InChI: InChI=1S/C28H42O6/c1-21(30)16-24-19-25(32)27-22(17-23(31)18-26(27)34-24)14-12-10-8-6-4-3-5-7-9-11-13-15-28(2,33)20-29/h17-19,29,31,33H,3-16,20H2,1-2H3
• InChI Key: YMZCVMCOXRUUOU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₆
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.29813906 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	-	0.7850	78.50%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7923	79.23%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8703	87.03%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7792	77.92%
BSEP inhibitior	+	0.5825	58.25%
P-glycoprotein inhibitior	+	0.6292	62.92%
P-glycoprotein substrate	-	0.5703	57.03%
CYP3A4 substrate	+	0.5947	59.47%
CYP2C9 substrate	-	0.5935	59.35%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	+	0.5256	52.56%
CYP2C9 inhibition	-	0.8888	88.88%
CYP2C19 inhibition	-	0.8155	81.55%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.5865	58.65%
CYP2C8 inhibition	+	0.5489	54.89%
CYP inhibitory promiscuity	-	0.9744	97.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7064	70.64%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8339	83.39%
Skin irritation	-	0.7652	76.52%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6758	67.58%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7309	73.09%
skin sensitisation	-	0.9139	91.39%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.5744	57.44%
Estrogen receptor binding	+	0.7043	70.43%
Androgen receptor binding	+	0.7505	75.05%
Thyroid receptor binding	-	0.5973	59.73%
Glucocorticoid receptor binding	-	0.4756	47.56%
Aromatase binding	-	0.4874	48.74%
PPAR gamma	+	0.7073	70.73%
Honey bee toxicity	-	0.8681	86.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5576	55.76%
Fish aquatic toxicity	+	0.9551	95.51%

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	99.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	97.25%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	94.32%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.67%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.03%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.74%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.86%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.94%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586302
• LOTUS: LTS0026988
• wikiData: Q77503641