Trehangelin B

Details

• Internal ID: b9bb9933-e4ca-455c-a882-c4a8f6eab50a
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C22H34O13/c1-5-9(3)19(29)33-17-14(26)12(8-24)31-21(16(17)28)35-22-18(34-20(30)10(4)6-2)15(27)13(25)11(7-23)32-22/h5-6,11-18,21-28H,7-8H2,1-4H3/b9-5-,10-6-/t11-,12-,13-,14-,15+,16-,17+,18-,21-,22-/m1/s1
• InChI Key: BPLAUWULZQSBJX-PZDGXTGDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₁₃
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19994113 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -2.36
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8451	84.51%
Caco-2	-	0.8376	83.76%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7945	79.45%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8352	83.52%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4859	48.59%
P-glycoprotein inhibitior	-	0.5798	57.98%
P-glycoprotein substrate	-	0.9431	94.31%
CYP3A4 substrate	+	0.5349	53.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.9295	92.95%
CYP2C9 inhibition	-	0.9011	90.11%
CYP2C19 inhibition	-	0.9032	90.32%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	-	0.9389	93.89%
CYP2C8 inhibition	-	0.9372	93.72%
CYP inhibitory promiscuity	-	0.8758	87.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6766	67.66%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9389	93.89%
Skin irritation	-	0.8195	81.95%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5956	59.56%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	-	0.6591	65.91%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5753	57.53%
Acute Oral Toxicity (c)	III	0.5725	57.25%
Estrogen receptor binding	+	0.7381	73.81%
Androgen receptor binding	-	0.5746	57.46%
Thyroid receptor binding	-	0.5198	51.98%
Glucocorticoid receptor binding	-	0.5683	56.83%
Aromatase binding	+	0.6341	63.41%
PPAR gamma	-	0.4876	48.76%
Honey bee toxicity	-	0.7206	72.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7955	79.55%
Fish aquatic toxicity	-	0.3838	38.38%

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	94.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.79%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.50%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.20%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.03%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.95%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.50%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.26%	86.92%
CHEMBL2581	P07339	Cathepsin D	81.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.19%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71734190
• LOTUS: LTS0150403
• wikiData: Q104942776