Dehydrokaempferol

Details

• Internal ID: 4b45ef81-f2e7-48fa-9c50-141b348c724c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 3,5,7-trihydroxy-2-(4-hydroxycyclohexa-1,3-dien-5-yn-1-yl)chromen-4-one
• SMILES (Canonical): C1=C(C#CC(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
• SMILES (Isomeric): C1=C(C#CC(=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
• InChI: InChI=1S/C15H8O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1,3,5-6,16-18,20H
• InChI Key: PQAMNLQPFXTGNF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₈O₆
• Molecular Weight: 284.22 g/mol
• Exact Mass: 284.03208797 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9313	93.13%
Caco-2	-	0.8637	86.37%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5291	52.91%
OATP2B1 inhibitior	+	0.5370	53.70%
OATP1B1 inhibitior	+	0.7352	73.52%
OATP1B3 inhibitior	-	0.4824	48.24%
MATE1 inhibitior	+	0.6600	66.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5434	54.34%
P-glycoprotein inhibitior	-	0.8576	85.76%
P-glycoprotein substrate	-	0.6768	67.68%
CYP3A4 substrate	+	0.5296	52.96%
CYP2C9 substrate	-	0.6443	64.43%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	+	0.8378	83.78%
CYP2C9 inhibition	+	0.8935	89.35%
CYP2C19 inhibition	+	0.7596	75.96%
CYP2D6 inhibition	-	0.9047	90.47%
CYP1A2 inhibition	+	0.7993	79.93%
CYP2C8 inhibition	+	0.7983	79.83%
CYP inhibitory promiscuity	+	0.9592	95.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	-	0.9884	98.84%
Eye irritation	+	0.9669	96.69%
Skin irritation	+	0.5837	58.37%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9143	91.43%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	-	0.7823	78.23%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6253	62.53%
Acute Oral Toxicity (c)	II	0.5320	53.20%
Estrogen receptor binding	+	0.8946	89.46%
Androgen receptor binding	+	0.9001	90.01%
Thyroid receptor binding	+	0.6393	63.93%
Glucocorticoid receptor binding	+	0.9172	91.72%
Aromatase binding	+	0.9089	90.89%
PPAR gamma	+	0.9131	91.31%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9212	92.12%

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	98.98%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.70%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.64%	89.00%
CHEMBL3194	P02766	Transthyretin	93.05%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	92.75%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.78%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.70%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.30%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.18%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.83%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.05%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.30%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.33%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.56%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.75%	94.42%

Plants that contains it

• Lotus pedunculatus

Cross-Links

• PubChem: 137176164
• LOTUS: LTS0104444
• wikiData: Q105213134