2-[[13,14,17-Trihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 02008c47-a20d-4dac-ab00-495b087e6caa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[[13,14,17-trihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3C4(C(C(C(C4(C(CC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)O)C)C7(CCC(O7)C(C)(C)O)C)O)O)C)C
• SMILES (Isomeric): CC1(C2CCC3C4(C(C(C(C4(C(CC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)O)C)C7(CCC(O7)C(C)(C)O)C)O)O)C)C
• InChI: InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3
• InChI Key: RXJRCRXMTRIYTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₁₀
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.40299804 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8027	80.27%
Caco-2	-	0.8498	84.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7091	70.91%
OATP2B1 inhibitior	-	0.7232	72.32%
OATP1B1 inhibitior	+	0.8622	86.22%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9196	91.96%
P-glycoprotein inhibitior	+	0.6994	69.94%
P-glycoprotein substrate	-	0.5158	51.58%
CYP3A4 substrate	+	0.7099	70.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	-	0.8676	86.76%
CYP2C9 inhibition	-	0.8056	80.56%
CYP2C19 inhibition	-	0.8552	85.52%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.8824	88.24%
CYP2C8 inhibition	+	0.6522	65.22%
CYP inhibitory promiscuity	-	0.9410	94.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.7055	70.55%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6925	69.25%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7091	70.91%
skin sensitisation	-	0.8950	89.50%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8043	80.43%
Acute Oral Toxicity (c)	I	0.5481	54.81%
Estrogen receptor binding	+	0.5267	52.67%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	-	0.5405	54.05%
Glucocorticoid receptor binding	+	0.5790	57.90%
Aromatase binding	+	0.6569	65.69%
PPAR gamma	+	0.6222	62.22%
Honey bee toxicity	-	0.7335	73.35%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9303	93.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.30%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.79%	96.77%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.24%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.17%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.16%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.75%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.97%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.95%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.37%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.43%	96.95%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.12%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.31%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.50%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.95%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	81.86%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.98%	95.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.11%	97.47%

Plants that contains it

• Beesia calthifolia

Cross-Links

• PubChem: 73817237
• LOTUS: LTS0100411
• wikiData: Q105247089