PlantaeDB Logo
Login Sign-up

Cyclopassifloside IV

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

Top
Internal ID 1ad5a26c-2a9b-4c9f-9534-6307c648cd96
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] 15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H62O12/c1-19(2)36(47,18-39)14-12-33(5,46)21-9-10-31(3)22-7-8-23-34(6,30(45)49-29-28(44)27(43)26(42)20(16-38)48-29)24(40)15-25(41)37(23)17-35(22,37)13-11-32(21,31)4/h19-29,38-44,46-47H,7-18H2,1-6H3
InChI Key SDQDTRRWJPGVGF-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H62O12
Molecular Weight 698.90 g/mol
Exact Mass 698.42412741 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

Top
CHEBI:176294
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

2D Structure

Top
2D Structure of Cyclopassifloside IV

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6728 67.28%
Caco-2 - 0.8532 85.32%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7015 70.15%
OATP2B1 inhibitior - 0.7258 72.58%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.7739 77.39%
P-glycoprotein inhibitior + 0.7318 73.18%
P-glycoprotein substrate + 0.5089 50.89%
CYP3A4 substrate + 0.7128 71.28%
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 + 0.6157 61.57%
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 - 0.9126 91.26%
Skin irritation - 0.6940 69.40%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7428 74.28%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation - 0.9091 90.91%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8692 86.92%
Acute Oral Toxicity (c) I 0.4565 45.65%
Estrogen receptor binding + 0.6859 68.59%
Androgen receptor binding + 0.7319 73.19%
Thyroid receptor binding - 0.5530 55.30%
Glucocorticoid receptor binding + 0.5852 58.52%
Aromatase binding + 0.6410 64.10%
PPAR gamma + 0.6485 64.85%
Honey bee toxicity - 0.6510 65.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8751 87.51%

Targets

Top

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 99.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.33% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.00% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.98% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.93% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.61% 96.95%
CHEMBL2581 P07339 Cathepsin D 93.58% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 93.30% 98.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.37% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.67% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.40% 95.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.91% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.89% 98.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.40% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.33% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.69% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 87.42% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.41% 97.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.92% 82.50%
CHEMBL236 P41143 Delta opioid receptor 86.80% 99.35%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.34% 96.38%
CHEMBL220 P22303 Acetylcholinesterase 86.02% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.95% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.05% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.91% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.75% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.50% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.89% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.27% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.98% 97.29%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.93% 90.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.85% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.40% 93.04%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.12% 97.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.01% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.52% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.19% 91.19%

Plants that contains it

Top
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

Top
PubChem 73800251
LOTUS LTS0232904
wikiData Q105250777