Tanzawaic acid X

Details

• Internal ID: 58a683a0-5704-41ed-9f67-138c1a0057e2
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 5-[(6S,8R)-6-(hydroxymethyl)-2,8-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]penta-2,4-dienoic acid
• InChI: InChI=1S/C18H22O3/c1-12-7-8-15-10-14(11-19)9-13(2)18(15)16(12)5-3-4-6-17(20)21/h3-8,13-14,19H,9-11H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
• InChI Key: QXSANWSGNOUGKC-KGLIPLIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₃
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6352	63.52%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6981	69.81%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6361	63.61%
P-glycoprotein inhibitior	-	0.9346	93.46%
P-glycoprotein substrate	-	0.6369	63.69%
CYP3A4 substrate	+	0.5135	51.35%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8977	89.77%
CYP3A4 inhibition	-	0.8482	84.82%
CYP2C9 inhibition	-	0.7558	75.58%
CYP2C19 inhibition	-	0.7457	74.57%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	+	0.5560	55.60%
CYP2C8 inhibition	-	0.7514	75.14%
CYP inhibitory promiscuity	-	0.6491	64.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7039	70.39%
Carcinogenicity (trinary)	Non-required	0.7140	71.40%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9674	96.74%
Skin irritation	-	0.7975	79.75%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7335	73.35%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	-	0.5298	52.98%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8553	85.53%
Acute Oral Toxicity (c)	III	0.6343	63.43%
Estrogen receptor binding	+	0.8699	86.99%
Androgen receptor binding	+	0.6215	62.15%
Thyroid receptor binding	-	0.5221	52.21%
Glucocorticoid receptor binding	-	0.6464	64.64%
Aromatase binding	+	0.6798	67.98%
PPAR gamma	+	0.6396	63.96%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9973	99.73%

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	93.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.05%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.53%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.61%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.06%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590562
• LOTUS: LTS0212485
• wikiData: Q105229850