Zizhine M

Details

• Internal ID: 8429bfa6-bea0-4323-b062-69be0249313f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,5Z,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6-(hydroxymethyl)-10-methylundeca-5,9-dienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CC(=O)C1=C(C=CC(=C1)O)O)C(=O)O)CO)CO
• SMILES (Isomeric): C/C(=C\CC/C(=C/CC/C(=C/C(=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/h4,6,8-11,22-25H,2-3,5,7,12-13H2,1H3,(H,27,28)/b14-4+,15-6-,16-10-
• InChI Key: SVLCANQQJQTELW-FOTXVZBSSA-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: 2.80
• 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	+	0.9726	97.26%
Caco-2	-	0.8960	89.60%
Blood Brain Barrier	-	0.6822	68.22%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9284	92.84%
OATP2B1 inhibitior	+	0.5741	57.41%
OATP1B1 inhibitior	+	0.8847	88.47%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6852	68.52%
BSEP inhibitior	+	0.9299	92.99%
P-glycoprotein inhibitior	-	0.6934	69.34%
P-glycoprotein substrate	-	0.6878	68.78%
CYP3A4 substrate	+	0.5059	50.59%
CYP2C9 substrate	-	0.7627	76.27%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.5634	56.34%
CYP2C9 inhibition	-	0.7186	71.86%
CYP2C19 inhibition	-	0.6502	65.02%
CYP2D6 inhibition	-	0.7506	75.06%
CYP1A2 inhibition	+	0.6539	65.39%
CYP2C8 inhibition	-	0.5860	58.60%
CYP inhibitory promiscuity	-	0.8461	84.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.6845	68.45%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.6770	67.70%
Skin irritation	-	0.7315	73.15%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4893	48.93%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6850	68.50%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6419	64.19%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6889	68.89%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	+	0.8746	87.46%
Androgen receptor binding	+	0.7023	70.23%
Thyroid receptor binding	+	0.5597	55.97%
Glucocorticoid receptor binding	+	0.6487	64.87%
Aromatase binding	+	0.5321	53.21%
PPAR gamma	+	0.8160	81.60%
Honey bee toxicity	-	0.8862	88.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
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	97.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.96%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.97%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.81%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.86%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.26%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.05%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683379
• LOTUS: LTS0004650
• wikiData: Q105262158