Methyl 4-acetyloxy-2,28-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate

Details

• Internal ID: dff136d8-69c2-4bc1-a0f2-8cce2402804e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl 4-acetyloxy-2,28-dihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-8-carboxylate
• SMILES (Canonical): CC1CCCC(C(=O)CC(C(=O)CC2(CC(=C3C(CC(C4CCC(C(O4)CCC(=CC3C2C(=O)C1)C)(C)O)(C)O)OC(=O)C)C)C(=O)OC)C(C)C)C
• SMILES (Isomeric): CC1CCCC(C(=O)CC(C(=O)CC2(CC(=C3C(CC(C4CCC(C(O4)CCC(=CC3C2C(=O)C1)C)(C)O)(C)O)OC(=O)C)C)C(=O)OC)C(C)C)C
• InChI: InChI=1S/C43H66O10/c1-24(2)30-20-32(45)27(5)13-11-12-25(3)19-33(46)39-31-18-26(4)14-15-36-41(8,49)17-16-37(53-36)42(9,50)23-35(52-29(7)44)38(31)28(6)21-43(39,22-34(30)47)40(48)51-10/h18,24-25,27,30-31,35-37,39,49-50H,11-17,19-23H2,1-10H3
• InChI Key: VYNASTKGZKUVJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₆O₁₀
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.46559830 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 6.82
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	-	0.8251	82.51%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8059	80.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8341	83.41%
OATP1B3 inhibitior	+	0.8900	89.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	+	0.9472	94.72%
P-glycoprotein inhibitior	+	0.8002	80.02%
P-glycoprotein substrate	+	0.7441	74.41%
CYP3A4 substrate	+	0.7311	73.11%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.6543	65.43%
CYP2C9 inhibition	-	0.8516	85.16%
CYP2C19 inhibition	-	0.8544	85.44%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.7191	71.91%
CYP2C8 inhibition	+	0.6609	66.09%
CYP inhibitory promiscuity	-	0.9631	96.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6388	63.88%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9132	91.32%
Skin irritation	-	0.5143	51.43%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6143	61.43%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8015	80.15%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6738	67.38%
Acute Oral Toxicity (c)	III	0.3463	34.63%
Estrogen receptor binding	+	0.7699	76.99%
Androgen receptor binding	+	0.7467	74.67%
Thyroid receptor binding	-	0.5405	54.05%
Glucocorticoid receptor binding	+	0.8201	82.01%
Aromatase binding	+	0.6699	66.99%
PPAR gamma	+	0.7005	70.05%
Honey bee toxicity	-	0.6952	69.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9750	97.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.12%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.97%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.95%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.89%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.10%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.92%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.26%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.50%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.50%	91.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.59%	93.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.22%	98.75%
CHEMBL5028	O14672	ADAM10	83.13%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.90%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.73%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.14%	94.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.53%	96.90%
CHEMBL205	P00918	Carbonic anhydrase II	80.24%	98.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162958638
• LOTUS: LTS0208434
• wikiData: Q105299094