Tanzawaic acid Z

Details

• Internal ID: 36339780-ef3c-4837-bcb2-a67ae2e084bf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-6-methoxycarbonyl-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
• InChI: InChI=1S/C19H26O4/c1-12-8-9-14-11-15(19(22)23-3)10-13(2)18(14)16(12)6-4-5-7-17(20)21/h4-9,12-16,18H,10-11H2,1-3H3,(H,20,21)/b6-4+,7-5+/t12-,13+,14-,15-,16-,18-/m0/s1
• InChI Key: VARHJRJYCDFTBC-TXDHKASQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	+	0.7506	75.06%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5994	59.94%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9125	91.25%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6099	60.99%
P-glycoprotein inhibitior	-	0.7836	78.36%
P-glycoprotein substrate	-	0.6702	67.02%
CYP3A4 substrate	+	0.5911	59.11%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.9131	91.31%
CYP3A4 inhibition	-	0.8934	89.34%
CYP2C9 inhibition	-	0.8999	89.99%
CYP2C19 inhibition	-	0.9321	93.21%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.7673	76.73%
CYP2C8 inhibition	-	0.6531	65.31%
CYP inhibitory promiscuity	-	0.8963	89.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7412	74.12%
Carcinogenicity (trinary)	Non-required	0.6218	62.18%
Eye corrosion	-	0.9701	97.01%
Eye irritation	-	0.9394	93.94%
Skin irritation	-	0.8081	80.81%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6745	67.45%
Micronuclear	-	0.6899	68.99%
Hepatotoxicity	+	0.5566	55.66%
skin sensitisation	-	0.5849	58.49%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7692	76.92%
Acute Oral Toxicity (c)	III	0.6689	66.89%
Estrogen receptor binding	+	0.7245	72.45%
Androgen receptor binding	+	0.6736	67.36%
Thyroid receptor binding	-	0.5632	56.32%
Glucocorticoid receptor binding	+	0.6034	60.34%
Aromatase binding	-	0.4924	49.24%
PPAR gamma	-	0.5256	52.56%
Honey bee toxicity	-	0.7194	71.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	95.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.62%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.26%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684377
• LOTUS: LTS0130983
• wikiData: Q105282929