Tanzawaic acid O

Details

• Internal ID: 287cb216-cb27-4531-9833-9241cde49c1e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E)-5-[(1S,2S,4aR,6R,8R,8aS)-6-hydroxy-6-(hydroxymethyl)-2,8-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]penta-2,4-dienoic acid
• InChI: InChI=1S/C18H26O4/c1-12-7-8-14-10-18(22,11-19)9-13(2)17(14)15(12)5-3-4-6-16(20)21/h3-8,12-15,17,19,22H,9-11H2,1-2H3,(H,20,21)/b5-3+,6-4+/t12-,13+,14-,15-,17-,18+/m0/s1
• InChI Key: DKQRVRCWGGSXND-QZFMOAAOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.5408	54.08%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7851	78.51%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7524	75.24%
P-glycoprotein inhibitior	-	0.9191	91.91%
P-glycoprotein substrate	-	0.7245	72.45%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9076	90.76%
CYP3A4 inhibition	-	0.7820	78.20%
CYP2C9 inhibition	-	0.9392	93.92%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.8016	80.16%
CYP2C8 inhibition	-	0.7956	79.56%
CYP inhibitory promiscuity	-	0.9623	96.23%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6922	69.22%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9754	97.54%
Skin irritation	-	0.7370	73.70%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.6444	64.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.6910	69.10%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5685	56.85%
skin sensitisation	-	0.7398	73.98%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8274	82.74%
Acute Oral Toxicity (c)	III	0.5854	58.54%
Estrogen receptor binding	+	0.7523	75.23%
Androgen receptor binding	-	0.6458	64.58%
Thyroid receptor binding	-	0.5130	51.30%
Glucocorticoid receptor binding	+	0.5440	54.40%
Aromatase binding	+	0.6387	63.87%
PPAR gamma	+	0.5912	59.12%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9326	93.26%

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	95.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.80%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.71%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	80.61%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584293
• LOTUS: LTS0155399
• wikiData: Q77310149