Trichurusin G

Details

• Internal ID: 589ffb35-220f-4b51-97ea-289068a85a26
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [(2R,3R)-2-[(Z,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
• SMILES (Canonical): CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=CC=O)C
• SMILES (Isomeric): C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C\C=O)/C
• InChI: InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9-/t19-,20-,21-,22+,25+/m0/s1
• InChI Key: PRTVRCOTGRINLU-IQBUOIOOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₇
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.24610348 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6440	64.40%
Caco-2	-	0.6277	62.77%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8834	88.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8443	84.43%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9195	91.95%
P-glycoprotein inhibitior	+	0.7922	79.22%
P-glycoprotein substrate	+	0.6113	61.13%
CYP3A4 substrate	+	0.6461	64.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9042	90.42%
CYP3A4 inhibition	-	0.6775	67.75%
CYP2C9 inhibition	-	0.8870	88.70%
CYP2C19 inhibition	-	0.7978	79.78%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.8396	83.96%
CYP2C8 inhibition	-	0.6384	63.84%
CYP inhibitory promiscuity	-	0.9342	93.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.6907	69.07%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9612	96.12%
Skin irritation	-	0.7365	73.65%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9156	91.56%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8648	86.48%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5988	59.88%
Acute Oral Toxicity (c)	III	0.6992	69.92%
Estrogen receptor binding	+	0.6172	61.72%
Androgen receptor binding	-	0.6534	65.34%
Thyroid receptor binding	-	0.5569	55.69%
Glucocorticoid receptor binding	+	0.7125	71.25%
Aromatase binding	-	0.5139	51.39%
PPAR gamma	-	0.5825	58.25%
Honey bee toxicity	-	0.8177	81.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7110	71.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.47%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.45%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.47%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.40%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.16%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	81.81%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.18%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.00%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11213052
• LOTUS: LTS0260803
• wikiData: Q77564530