(+/-)-dayaolingzhiol C

Details

• Internal ID: d956c8c9-93bf-4a25-aff2-3f85b91302fd
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-(2,5-dihydroxyphenyl)-4-[(3E)-4,8-dimethyl-7-oxonona-3,8-dienyl]-2H-furan-5-one
• InChI: InChI=1S/C21H24O5/c1-13(2)18(23)9-7-14(3)5-4-6-15-11-20(26-21(15)25)17-12-16(22)8-10-19(17)24/h5,8,10-12,20,22,24H,1,4,6-7,9H2,2-3H3/b14-5+
• InChI Key: DUJIUQBMKLTHHE-LHHJGKSTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	-	0.7480	74.80%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8284	82.84%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.8871	88.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6446	64.46%
P-glycoprotein inhibitior	-	0.5563	55.63%
P-glycoprotein substrate	-	0.6800	68.00%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	0.6123	61.23%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	+	0.5915	59.15%
CYP2C9 inhibition	-	0.7090	70.90%
CYP2C19 inhibition	-	0.5692	56.92%
CYP2D6 inhibition	-	0.8955	89.55%
CYP1A2 inhibition	+	0.6744	67.44%
CYP2C8 inhibition	+	0.5510	55.10%
CYP inhibitory promiscuity	-	0.6109	61.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8339	83.39%
Carcinogenicity (trinary)	Non-required	0.6782	67.82%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8048	80.48%
Skin irritation	-	0.6934	69.34%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5839	58.39%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7236	72.36%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.3559	35.59%
Estrogen receptor binding	+	0.6636	66.36%
Androgen receptor binding	+	0.5964	59.64%
Thyroid receptor binding	+	0.6110	61.10%
Glucocorticoid receptor binding	+	0.6903	69.03%
Aromatase binding	-	0.4863	48.63%
PPAR gamma	+	0.7758	77.58%
Honey bee toxicity	-	0.8186	81.86%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
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	99.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.94%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.47%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.00%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.12%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.38%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.94%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.35%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	80.51%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682210
• LOTUS: LTS0236218
• wikiData: Q104989253