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Cyclopassifloside X

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 00e96d78-1112-4761-8214-f7f7be09e808
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] 4,6,14-trihydroxy-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
SMILES (Canonical) CC(C)C(CCC(C)C1C(CC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)O)(CO)O
SMILES (Isomeric) CC(C)C(CCC(C)C1C(CC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)O)(CO)O
InChI InChI=1S/C37H62O12/c1-18(2)36(47,17-39)10-9-19(3)26-20(40)14-33(5)22-7-8-23-34(6,31(46)49-30-29(45)28(44)27(43)21(15-38)48-30)24(41)13-25(42)37(23)16-35(22,37)12-11-32(26,33)4/h18-30,38-45,47H,7-17H2,1-6H3
InChI Key AJYLEJBHVLQJTI-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H62O12
Molecular Weight 698.90 g/mol
Exact Mass 698.42412741 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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CHEBI:176295
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6,14-trihydroxy-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

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2D Structure of Cyclopassifloside X

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6728 67.28%
Caco-2 - 0.8565 85.65%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.7015 70.15%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8349 83.49%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8502 85.02%
P-glycoprotein inhibitior + 0.7256 72.56%
P-glycoprotein substrate + 0.5582 55.82%
CYP3A4 substrate + 0.7178 71.78%
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 + 0.6036 60.36%
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 - 0.9133 91.33%
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 + 0.6809 68.09%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6606 66.06%
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 - 0.8194 81.94%
Acute Oral Toxicity (c) I 0.4565 45.65%
Estrogen receptor binding + 0.6863 68.63%
Androgen receptor binding + 0.7586 75.86%
Thyroid receptor binding - 0.5593 55.93%
Glucocorticoid receptor binding + 0.5735 57.35%
Aromatase binding + 0.6391 63.91%
PPAR gamma + 0.6472 64.72%
Honey bee toxicity - 0.6784 67.84%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8751 87.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.22% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.25% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.94% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.82% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.20% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 94.06% 98.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.76% 85.31%
CHEMBL236 P41143 Delta opioid receptor 93.73% 99.35%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.40% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.58% 96.95%
CHEMBL2581 P07339 Cathepsin D 91.03% 98.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.77% 98.05%
CHEMBL226 P30542 Adenosine A1 receptor 90.24% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.23% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.14% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 88.93% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.15% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.98% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.29% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.35% 89.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.11% 100.00%
CHEMBL3837 P07711 Cathepsin L 85.89% 96.61%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.75% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.74% 89.34%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.63% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.17% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.06% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.72% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.71% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.66% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.77% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 83.64% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.54% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.85% 97.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.79% 95.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.60% 96.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.16% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.94% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.81% 92.86%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.57% 90.93%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.30% 95.69%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.30% 95.42%
CHEMBL5255 O00206 Toll-like receptor 4 80.17% 92.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.09% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Passiflora edulis

Cross-Links

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PubChem 73801617
LOTUS LTS0065418
wikiData Q104913469