Cristaldehyde A

Details

• Internal ID: e54f0a4e-adac-4df6-a9a9-a96be9ff3354
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins
• IUPAC Name: 6-hydroxy-7-(3-methylbut-2-enyl)-2-oxochromene-5-carbaldehyde
• InChI: InChI=1S/C15H14O4/c1-9(2)3-4-10-7-13-11(5-6-14(17)19-13)12(8-16)15(10)18/h3,5-8,18H,4H2,1-2H3
• InChI Key: FZWDRROWBUUROU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8725	87.25%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7948	79.48%
OATP2B1 inhibitior	-	0.7247	72.47%
OATP1B1 inhibitior	+	0.7267	72.67%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5252	52.52%
P-glycoprotein inhibitior	-	0.7301	73.01%
P-glycoprotein substrate	-	0.7456	74.56%
CYP3A4 substrate	-	0.5415	54.15%
CYP2C9 substrate	+	0.6812	68.12%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.8572	85.72%
CYP2C9 inhibition	+	0.8814	88.14%
CYP2C19 inhibition	+	0.6193	61.93%
CYP2D6 inhibition	-	0.8184	81.84%
CYP1A2 inhibition	+	0.5746	57.46%
CYP2C8 inhibition	-	0.7308	73.08%
CYP inhibitory promiscuity	+	0.5235	52.35%
UGT catelyzed	+	0.8362	83.62%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.6901	69.01%
Eye corrosion	-	0.9901	99.01%
Eye irritation	+	0.8362	83.62%
Skin irritation	-	0.6713	67.13%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6588	65.88%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7178	71.78%
skin sensitisation	-	0.7010	70.10%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7869	78.69%
Acute Oral Toxicity (c)	III	0.5175	51.75%
Estrogen receptor binding	+	0.8694	86.94%
Androgen receptor binding	+	0.7596	75.96%
Thyroid receptor binding	+	0.5537	55.37%
Glucocorticoid receptor binding	+	0.8606	86.06%
Aromatase binding	+	0.7472	74.72%
PPAR gamma	+	0.7869	78.69%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.01%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.14%	83.57%
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.94%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.60%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.67%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.43%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.24%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.54%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.33%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.14%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682370
• LOTUS: LTS0243053
• wikiData: Q105005209