Tenellone H

Details

• Internal ID: 13ae95ca-23ab-4ff3-b519-1afd253dece9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-hydroxy-6-[2-hydroxy-5-methyl-3-(3-methylbut-2-enoxy)benzoyl]benzaldehyde
• SMILES (Canonical): CC1=CC(=C(C(=C1)OCC=C(C)C)O)C(=O)C2=C(C(=CC=C2)O)C=O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)OCC=C(C)C)O)C(=O)C2=C(C(=CC=C2)O)C=O
• InChI: InChI=1S/C20H20O5/c1-12(2)7-8-25-18-10-13(3)9-15(20(18)24)19(23)14-5-4-6-17(22)16(14)11-21/h4-7,9-11,22,24H,8H2,1-3H3
• InChI Key: VJAAWUIJTSNWHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.6499	64.99%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8889	88.89%
OATP2B1 inhibitior	+	0.5612	56.12%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.8850	88.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8585	85.85%
P-glycoprotein inhibitior	-	0.5205	52.05%
P-glycoprotein substrate	-	0.7304	73.04%
CYP3A4 substrate	+	0.5141	51.41%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8156	81.56%
CYP3A4 inhibition	-	0.7766	77.66%
CYP2C9 inhibition	+	0.8876	88.76%
CYP2C19 inhibition	+	0.8974	89.74%
CYP2D6 inhibition	+	0.5821	58.21%
CYP1A2 inhibition	+	0.9432	94.32%
CYP2C8 inhibition	+	0.6456	64.56%
CYP inhibitory promiscuity	+	0.8027	80.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8061	80.61%
Carcinogenicity (trinary)	Non-required	0.7479	74.79%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.5647	56.47%
Skin irritation	-	0.8320	83.20%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5599	55.99%
Micronuclear	-	0.5326	53.26%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.6187	61.87%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6261	62.61%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	+	0.9061	90.61%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	+	0.5796	57.96%
Glucocorticoid receptor binding	+	0.8649	86.49%
Aromatase binding	+	0.7094	70.94%
PPAR gamma	+	0.8430	84.30%
Honey bee toxicity	-	0.9254	92.54%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.44%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.78%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	95.21%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.67%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.27%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.42%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.04%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.41%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.99%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.61%	90.24%
CHEMBL2535	P11166	Glucose transporter	83.89%	98.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.61%	91.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.55%	99.15%

Plants that contains it

• Anthoceros agrestis

Cross-Links

• PubChem: 139590734
• LOTUS: LTS0202683
• wikiData: Q105154575