Cyclopassifloside II

Details

• Internal ID: 87332742-2d1e-45fc-94a3-afca17920a6a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-15-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• InChI: InChI=1S/C37H62O11/c1-19(2)36(46,18-39)12-9-20(3)21-10-11-33(5)23-7-8-24-34(6,31(45)48-30-29(44)28(43)27(42)22(16-38)47-30)25(40)15-26(41)37(24)17-35(23,37)14-13-32(21,33)4/h19-30,38-44,46H,7-18H2,1-6H3
• InChI Key: ZNQCKSPNGMMRRF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₂O₁₁
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.42921279 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

• CHEBI:176292
• [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-15-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6728	67.28%
Caco-2	-	0.8520	85.20%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7015	70.15%
OATP2B1 inhibitior	-	0.7237	72.37%
OATP1B1 inhibitior	+	0.8251	82.51%
OATP1B3 inhibitior	+	0.9131	91.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8649	86.49%
P-glycoprotein inhibitior	+	0.7295	72.95%
P-glycoprotein substrate	+	0.5574	55.74%
CYP3A4 substrate	+	0.7198	71.98%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.8869	88.69%
CYP2C9 inhibition	-	0.7294	72.94%
CYP2C19 inhibition	-	0.8000	80.00%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.8506	85.06%
CYP2C8 inhibition	+	0.5978	59.78%
CYP inhibitory promiscuity	-	0.9623	96.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7310	73.10%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9152	91.52%
Skin irritation	-	0.6940	69.40%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6085	60.85%
Human Ether-a-go-go-Related Gene inhibition	+	0.7148	71.48%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6633	66.33%
skin sensitisation	-	0.9091	90.91%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8189	81.89%
Acute Oral Toxicity (c)	I	0.4565	45.65%
Estrogen receptor binding	+	0.6799	67.99%
Androgen receptor binding	+	0.7582	75.82%
Thyroid receptor binding	-	0.5641	56.41%
Glucocorticoid receptor binding	+	0.5762	57.62%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.6289	62.89%
Honey bee toxicity	-	0.6679	66.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8751	87.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.93%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.50%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.06%	85.31%
CHEMBL237	P41145	Kappa opioid receptor	93.42%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.91%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.64%	96.61%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.20%	97.79%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.78%	96.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.94%	91.24%
CHEMBL236	P41143	Delta opioid receptor	90.33%	99.35%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.17%	89.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.74%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.65%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.65%	96.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.64%	98.05%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.16%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.67%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.65%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.44%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.03%	95.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.99%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.97%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.20%	89.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.12%	97.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.91%	93.04%
CHEMBL233	P35372	Mu opioid receptor	82.76%	97.93%
CHEMBL220	P22303	Acetylcholinesterase	82.62%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.95%	92.86%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.58%	96.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.38%	96.77%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.33%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.32%	89.34%
CHEMBL3837	P07711	Cathepsin L	81.27%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.89%	93.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.61%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.21%	95.71%

Plants that contains it

• Passiflora edulis

Cross-Links

• PubChem: 73800249
• LOTUS: LTS0008959
• wikiData: Q105380174