Triptersinin F

Details

• Internal ID: f287fe00-1dec-4362-95fb-483c7cd46417
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=CN=CC=C5)(C)O)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=CN=CC=C5)(C)O)OC(=O)C
• InChI: InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1
• InChI Key: VTQQVEFTDPJJAG-OWFKIMCMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₇NO₁₃
• Molecular Weight: 643.60 g/mol
• Exact Mass: 643.22649023 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 14
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• CHEMBL2335695

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9429	94.29%
Caco-2	-	0.7850	78.50%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7398	73.98%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.7984	79.84%
OATP1B3 inhibitior	+	0.8416	84.16%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6614	66.14%
BSEP inhibitior	+	0.9207	92.07%
P-glycoprotein inhibitior	+	0.8496	84.96%
P-glycoprotein substrate	-	0.5108	51.08%
CYP3A4 substrate	+	0.6966	69.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	+	0.5973	59.73%
CYP2C9 inhibition	-	0.7969	79.69%
CYP2C19 inhibition	-	0.7862	78.62%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.7322	73.22%
CYP2C8 inhibition	+	0.8638	86.38%
CYP inhibitory promiscuity	-	0.8323	83.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7688	76.88%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8873	88.73%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8950	89.50%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7159	71.59%
Acute Oral Toxicity (c)	III	0.5091	50.91%
Estrogen receptor binding	+	0.7444	74.44%
Androgen receptor binding	+	0.6935	69.35%
Thyroid receptor binding	+	0.6144	61.44%
Glucocorticoid receptor binding	+	0.6757	67.57%
Aromatase binding	+	0.5690	56.90%
PPAR gamma	+	0.6637	66.37%
Honey bee toxicity	-	0.8057	80.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5405	54.05%
Fish aquatic toxicity	+	0.9651	96.51%

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	98.72%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.00%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.95%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.31%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	92.68%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	92.54%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.52%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.97%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.31%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.62%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.11%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.86%	81.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.40%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL5028	O14672	ADAM10	85.05%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.33%	94.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.05%	91.65%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.54%	89.34%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 71524359
• NPASS: NPC148896