Trichoderpyrone

Details

• Internal ID: 0cea08ff-08aa-49ab-987b-689d43735192
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[(1R)-1-[(4R)-2-amino-4-ethenyl-4-hydroxy-5-oxocyclopenten-1-yl]ethyl]-4-hydroxy-6-methylpyran-2-one
• SMILES (Canonical): CC1=CC(=C(C(=O)O1)C(C)C2=C(CC(C2=O)(C=C)O)N)O
• SMILES (Isomeric): CC1=CC(=C(C(=O)O1)[C@H](C)C2=C(C[C@](C2=O)(C=C)O)N)O
• InChI: InChI=1S/C15H17NO5/c1-4-15(20)6-9(16)11(13(15)18)8(3)12-10(17)5-7(2)21-14(12)19/h4-5,8,17,20H,1,6,16H2,2-3H3/t8-,15+/m1/s1
• InChI Key: IPFZSYWRCDUVTF-GLEZIHRCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₅
• Molecular Weight: 291.30 g/mol
• Exact Mass: 291.11067264 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL4216508

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8505	85.05%
Caco-2	-	0.5317	53.17%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3383	33.83%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7582	75.82%
P-glycoprotein inhibitior	-	0.8982	89.82%
P-glycoprotein substrate	-	0.8012	80.12%
CYP3A4 substrate	+	0.5239	52.39%
CYP2C9 substrate	+	0.6301	63.01%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.9066	90.66%
CYP2C9 inhibition	-	0.7499	74.99%
CYP2C19 inhibition	-	0.7248	72.48%
CYP2D6 inhibition	-	0.9020	90.20%
CYP1A2 inhibition	-	0.7549	75.49%
CYP2C8 inhibition	-	0.8342	83.42%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8711	87.11%
Carcinogenicity (trinary)	Non-required	0.5067	50.67%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9156	91.56%
Skin irritation	-	0.7481	74.81%
Skin corrosion	-	0.9085	90.85%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7669	76.69%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5583	55.83%
skin sensitisation	-	0.7493	74.93%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6929	69.29%
Acute Oral Toxicity (c)	III	0.5471	54.71%
Estrogen receptor binding	-	0.6500	65.00%
Androgen receptor binding	+	0.5678	56.78%
Thyroid receptor binding	+	0.6129	61.29%
Glucocorticoid receptor binding	+	0.7766	77.66%
Aromatase binding	+	0.6175	61.75%
PPAR gamma	+	0.7747	77.47%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5538	55.38%
Fish aquatic toxicity	+	0.7477	74.77%

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	99.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.14%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.36%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.13%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.52%	90.71%
CHEMBL2581	P07339	Cathepsin D	88.69%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.20%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	85.86%	91.49%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.85%	90.24%
CHEMBL4208	P20618	Proteasome component C5	84.54%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.21%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	83.51%	93.18%
CHEMBL4530	P00488	Coagulation factor XIII	81.94%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.46%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589739
• LOTUS: LTS0030929
• wikiData: Q105117228