Tingtanoxide

Details

• Internal ID: 603f9820-bb72-4c5a-a7bb-1988c39a97ef
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
• InChI: InChI=1S/C23H20O7/c1-15(24)28-20-18(29-22(26)17-10-6-3-7-11-17)12-13-19-23(20,30-19)14-27-21(25)16-8-4-2-5-9-16/h2-13,18-20H,14H2,1H3
• InChI Key: KKUDXVSPSDPLGM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₀O₇
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.12090297 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 86702-28-5
• TINGTANOXIDE
• DTXSID40331103
• NSC-367116
• 2-(Acetyloxy)-1-[(benzoyloxy)methyl]-7-oxabicyclo[4.1.0]hept-4-en-3-yl benzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	-	0.6226	62.26%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7395	73.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7956	79.56%
P-glycoprotein inhibitior	+	0.6607	66.07%
P-glycoprotein substrate	-	0.8030	80.30%
CYP3A4 substrate	+	0.5571	55.71%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	-	0.8361	83.61%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.6820	68.20%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.8572	85.72%
CYP2C8 inhibition	+	0.6357	63.57%
CYP inhibitory promiscuity	-	0.6272	62.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.5346	53.46%
Eye corrosion	-	0.9740	97.40%
Eye irritation	-	0.8298	82.98%
Skin irritation	-	0.7685	76.85%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6612	66.12%
Micronuclear	+	0.5718	57.18%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5553	55.53%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4691	46.91%
Acute Oral Toxicity (c)	III	0.5026	50.26%
Estrogen receptor binding	+	0.8509	85.09%
Androgen receptor binding	-	0.4867	48.67%
Thyroid receptor binding	-	0.4885	48.85%
Glucocorticoid receptor binding	+	0.5612	56.12%
Aromatase binding	-	0.4838	48.38%
PPAR gamma	-	0.5077	50.77%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9754	97.54%

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	94.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.78%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.90%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.78%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.45%	94.62%
CHEMBL5028	O14672	ADAM10	85.80%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.63%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.54%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.37%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.19%	99.23%

Plants that contains it

• Uvaria rufa

Cross-Links

• PubChem: 435292
• LOTUS: LTS0009888
• wikiData: Q82095977