Zizhine O

Details

• Internal ID: 3a15e653-c712-41aa-a89e-c0f6b7a0175b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6-(hydroxymethyl)-10-methylundeca-2,9-dienoic acid
• InChI: InChI=1S/C21H28O7/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/h4,7-9,11,15,22-25H,2-3,5-6,10,12-13H2,1H3,(H,27,28)/b14-4+,16-7-
• InChI Key: HSVUKDCQOJDZKZ-MSKGRUHPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₇
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.18350323 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 12

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	-	0.8790	87.90%
Blood Brain Barrier	-	0.6572	65.72%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9345	93.45%
OATP2B1 inhibitior	+	0.5691	56.91%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6852	68.52%
BSEP inhibitior	+	0.8558	85.58%
P-glycoprotein inhibitior	-	0.6521	65.21%
P-glycoprotein substrate	-	0.6389	63.89%
CYP3A4 substrate	+	0.5135	51.35%
CYP2C9 substrate	-	0.7609	76.09%
CYP2D6 substrate	-	0.8914	89.14%
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	-	0.7853	78.53%
CYP inhibitory promiscuity	-	0.8805	88.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7950	79.50%
Carcinogenicity (trinary)	Non-required	0.6846	68.46%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8025	80.25%
Skin irritation	-	0.7477	74.77%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5308	53.08%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7143	71.43%
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	+	0.4678	46.78%
Acute Oral Toxicity (c)	III	0.5690	56.90%
Estrogen receptor binding	+	0.8459	84.59%
Androgen receptor binding	+	0.5603	56.03%
Thyroid receptor binding	-	0.5172	51.72%
Glucocorticoid receptor binding	+	0.5705	57.05%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7029	70.29%
Honey bee toxicity	-	0.9127	91.27%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
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	97.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.76%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.86%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.17%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.81%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.64%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	86.42%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.20%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.67%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.13%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.07%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.27%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683381
• LOTUS: LTS0118068
• wikiData: Q105033286