Tanzawaic acid U

Details

• Internal ID: e56a3291-3154-4160-8d86-97be1e18849a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-[(1R,4S,4aS,6S,8R,8aR)-4-methoxy-2,6,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
• SMILES (Canonical): CC1CC(C2C(C1)C(C=C(C2C=CC=CC(=O)O)C)OC)C
• SMILES (Isomeric): C[C@H]1C[C@H]([C@H]2[C@H](C1)[C@@H](C=C([C@@H]2C=CC=CC(=O)O)C)OC)C
• InChI: InChI=1S/C19H28O3/c1-12-9-14(3)19-15(7-5-6-8-18(20)21)13(2)11-17(22-4)16(19)10-12/h5-8,11-12,14-17,19H,9-10H2,1-4H3,(H,20,21)/t12-,14+,15-,16+,17+,19+/m0/s1
• InChI Key: IWZVNDYNPKIBJI-ULWCDANDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 2
• 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	+	0.9968	99.68%
Caco-2	+	0.8502	85.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7114	71.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9135	91.35%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7052	70.52%
P-glycoprotein inhibitior	-	0.8359	83.59%
P-glycoprotein substrate	-	0.7503	75.03%
CYP3A4 substrate	+	0.5756	57.56%
CYP2C9 substrate	-	0.7760	77.60%
CYP2D6 substrate	-	0.9055	90.55%
CYP3A4 inhibition	-	0.8671	86.71%
CYP2C9 inhibition	-	0.8685	86.85%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.7570	75.70%
CYP2C8 inhibition	-	0.7078	70.78%
CYP inhibitory promiscuity	-	0.7497	74.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8223	82.23%
Carcinogenicity (trinary)	Non-required	0.5213	52.13%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9580	95.80%
Skin irritation	-	0.6685	66.85%
Skin corrosion	-	0.9885	98.85%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6993	69.93%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5739	57.39%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7919	79.19%
Acute Oral Toxicity (c)	III	0.6121	61.21%
Estrogen receptor binding	+	0.6245	62.45%
Androgen receptor binding	+	0.5931	59.31%
Thyroid receptor binding	+	0.5658	56.58%
Glucocorticoid receptor binding	-	0.8069	80.69%
Aromatase binding	-	0.5494	54.94%
PPAR gamma	-	0.6397	63.97%
Honey bee toxicity	-	0.7603	76.03%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9853	98.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.47%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.60%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL5028	O14672	ADAM10	81.72%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.88%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.21%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590565
• LOTUS: LTS0272604
• wikiData: Q105121988