Candidol

Details

• Internal ID: 31910873-e645-4410-8c72-f6c140b964e3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3-hydroxy-2-(4-hydroxyphenyl)-5,6,7-trimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)OC)OC
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)OC)OC
• InChI: InChI=1S/C18H16O7/c1-22-12-8-11-13(18(24-3)17(12)23-2)14(20)15(21)16(25-11)9-4-6-10(19)7-5-9/h4-8,19,21H,1-3H3
• InChI Key: QWPGGRVLMOVFDM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• LMPK12112875

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	+	0.6204	62.04%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7936	79.36%
OATP2B1 inhibitior	-	0.5696	56.96%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5386	53.86%
P-glycoprotein inhibitior	+	0.7748	77.48%
P-glycoprotein substrate	-	0.6251	62.51%
CYP3A4 substrate	+	0.5692	56.92%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.7237	72.37%
CYP2C9 inhibition	-	0.6863	68.63%
CYP2C19 inhibition	+	0.6566	65.66%
CYP2D6 inhibition	-	0.8329	83.29%
CYP1A2 inhibition	+	0.8642	86.42%
CYP2C8 inhibition	+	0.9298	92.98%
CYP inhibitory promiscuity	+	0.7231	72.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5851	58.51%
Eye corrosion	-	0.9825	98.25%
Eye irritation	+	0.6008	60.08%
Skin irritation	-	0.7275	72.75%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7039	70.39%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9511	95.11%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8397	83.97%
Acute Oral Toxicity (c)	III	0.4741	47.41%
Estrogen receptor binding	+	0.8840	88.40%
Androgen receptor binding	+	0.8230	82.30%
Thyroid receptor binding	+	0.7277	72.77%
Glucocorticoid receptor binding	+	0.8257	82.57%
Aromatase binding	+	0.6328	63.28%
PPAR gamma	+	0.8690	86.90%
Honey bee toxicity	-	0.8684	86.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.8969	89.69%

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	97.98%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.65%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.42%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.45%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.21%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.28%	95.78%
CHEMBL3194	P02766	Transthyretin	83.17%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.67%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.40%	99.15%

Plants that contains it

• Sideritis candicans
• Tephrosia candida

Cross-Links

• PubChem: 44259771
• LOTUS: LTS0258248
• wikiData: Q105229323