(+)-chizhine F

Details

• Internal ID: 840a426b-b2b4-4003-80c6-d489f95f317b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (2R)-2-(2,5-dihydroxyphenyl)-4-(4,8-dimethyl-6-oxonona-3,7-dienyl)-2H-furan-5-one
• InChI: InChI=1S/C21H24O5/c1-13(2)9-17(23)10-14(3)5-4-6-15-11-20(26-21(15)25)18-12-16(22)7-8-19(18)24/h5,7-9,11-12,20,22,24H,4,6,10H2,1-3H3/t20-/m1/s1
• InChI Key: JJEVWMMZVRKZMT-HXUWFJFHSA-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: 4.10
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	-	0.6497	64.97%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8611	86.11%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.8903	89.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8075	80.75%
P-glycoprotein inhibitior	-	0.5370	53.70%
P-glycoprotein substrate	-	0.5312	53.12%
CYP3A4 substrate	+	0.5933	59.33%
CYP2C9 substrate	-	0.6123	61.23%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	+	0.6355	63.55%
CYP2C9 inhibition	-	0.5787	57.87%
CYP2C19 inhibition	+	0.5208	52.08%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	+	0.6926	69.26%
CYP2C8 inhibition	-	0.5576	55.76%
CYP inhibitory promiscuity	-	0.5540	55.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8339	83.39%
Carcinogenicity (trinary)	Non-required	0.6576	65.76%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8061	80.61%
Skin irritation	-	0.7261	72.61%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7017	70.17%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7245	72.45%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6386	63.86%
Acute Oral Toxicity (c)	III	0.3205	32.05%
Estrogen receptor binding	+	0.7904	79.04%
Androgen receptor binding	+	0.6832	68.32%
Thyroid receptor binding	+	0.5574	55.74%
Glucocorticoid receptor binding	+	0.7397	73.97%
Aromatase binding	-	0.5376	53.76%
PPAR gamma	+	0.7437	74.37%
Honey bee toxicity	-	0.8505	85.05%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	99.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.93%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.84%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.64%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.54%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.89%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.89%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.36%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.74%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.20%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584747
• LOTUS: LTS0051899
• wikiData: Q77375072