Zizhine N

Details

• Internal ID: c3ae7ddb-7b61-4057-958f-9d444c636a28
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2E,5Z,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6-(hydroxymethyl)-10-methylundeca-2,5,9-trienoic acid
• SMILES (Canonical): CC(=CCCC(=CCC=C(CC(=O)C1=C(C=CC(=C1)O)O)C(=O)O)CO)CO
• SMILES (Isomeric): C/C(=C\CC/C(=C/C/C=C(\CC(=O)C1=C(C=CC(=C1)O)O)/C(=O)O)/CO)/CO
• InChI: InChI=1S/C21H26O7/c1-14(12-22)4-2-5-15(13-23)6-3-7-16(21(27)28)10-20(26)18-11-17(24)8-9-19(18)25/h4,6-9,11,22-25H,2-3,5,10,12-13H2,1H3,(H,27,28)/b14-4+,15-6-,16-7+
• InChI Key: WKZSQKPOCWPLQY-PJSAZFNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₇
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.16785316 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9718	97.18%
Caco-2	-	0.9093	90.93%
Blood Brain Barrier	-	0.6572	65.72%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.9345	93.45%
OATP2B1 inhibitior	+	0.5739	57.39%
OATP1B1 inhibitior	+	0.8621	86.21%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6852	68.52%
BSEP inhibitior	+	0.8802	88.02%
P-glycoprotein inhibitior	-	0.7104	71.04%
P-glycoprotein substrate	-	0.6715	67.15%
CYP3A4 substrate	+	0.5162	51.62%
CYP2C9 substrate	-	0.5832	58.32%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.5412	54.12%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.6907	69.07%
CYP2D6 inhibition	-	0.8119	81.19%
CYP1A2 inhibition	+	0.6325	63.25%
CYP2C8 inhibition	-	0.6341	63.41%
CYP inhibitory promiscuity	-	0.8805	88.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7950	79.50%
Carcinogenicity (trinary)	Non-required	0.6846	68.46%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.7491	74.91%
Skin irritation	-	0.7477	74.77%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5511	55.11%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7187	71.87%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6140	61.40%
Acute Oral Toxicity (c)	III	0.5690	56.90%
Estrogen receptor binding	+	0.8568	85.68%
Androgen receptor binding	+	0.5461	54.61%
Thyroid receptor binding	+	0.5416	54.16%
Glucocorticoid receptor binding	+	0.6666	66.66%
Aromatase binding	-	0.4884	48.84%
PPAR gamma	+	0.8290	82.90%
Honey bee toxicity	-	0.8976	89.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	98.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.03%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.58%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.25%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.16%	99.15%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.62%	91.79%
CHEMBL2535	P11166	Glucose transporter	80.01%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683380
• LOTUS: LTS0030432
• wikiData: Q105307827