[17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 8e10c956-c38e-4403-9586-3c7ee61aea03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C5(CCC(O5)C(C)(C)O)C)C
• SMILES (Isomeric): CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C5(CCC(O5)C(C)(C)O)C)C
• InChI: InChI=1S/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3
• InChI Key: MYKPKZPRXSYQEQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₄
• Molecular Weight: 502.80 g/mol
• Exact Mass: 502.40221020 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 35833-62-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	-	0.6518	65.18%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8145	81.45%
OATP2B1 inhibitior	-	0.7095	70.95%
OATP1B1 inhibitior	+	0.8847	88.47%
OATP1B3 inhibitior	+	0.8416	84.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6858	68.58%
BSEP inhibitior	-	0.5512	55.12%
P-glycoprotein inhibitior	+	0.5868	58.68%
P-glycoprotein substrate	-	0.8204	82.04%
CYP3A4 substrate	+	0.7378	73.78%
CYP2C9 substrate	-	0.6250	62.50%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	-	0.5297	52.97%
CYP2C9 inhibition	-	0.6948	69.48%
CYP2C19 inhibition	-	0.6330	63.30%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.7761	77.61%
CYP2C8 inhibition	+	0.5516	55.16%
CYP inhibitory promiscuity	-	0.8950	89.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6179	61.79%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.5721	57.21%
Skin corrosion	-	0.9109	91.09%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3735	37.35%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8634	86.34%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7305	73.05%
Acute Oral Toxicity (c)	III	0.5120	51.20%
Estrogen receptor binding	+	0.6837	68.37%
Androgen receptor binding	+	0.7389	73.89%
Thyroid receptor binding	+	0.5819	58.19%
Glucocorticoid receptor binding	+	0.7167	71.67%
Aromatase binding	+	0.7105	71.05%
PPAR gamma	+	0.6075	60.75%
Honey bee toxicity	-	0.6507	65.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9870	98.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.31%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.96%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	87.54%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.35%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.72%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.66%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.57%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.40%	91.11%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.83%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.82%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.01%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.91%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.70%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.91%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.54%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.47%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.01%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL5028	O14672	ADAM10	81.63%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.32%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.91%	96.95%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.65%	97.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.27%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.21%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.14%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

• Aglaia elaeagnoidea
• Aglaia lawii
• Aglaia tomentosa
• Betula pendula subsp. mandshurica
• Boswellia sacra
• Cabralea canjerana subsp. polytricha
• Commiphora kataf
• Nothofagus pumilio

Cross-Links

• PubChem: 3837658
• LOTUS: LTS0043921
• wikiData: Q104172171