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Cyclopassifloic acid E

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 59e09fc4-a0ac-466f-816e-d3700e9712d8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O8/c1-17(2)30(39,16-32)12-10-27(5,38)23-18(33)14-26(4)19-7-8-20-28(6,24(36)37)21(34)13-22(35)31(20)15-29(19,31)11-9-25(23,26)3/h17-23,32-35,38-39H,7-16H2,1-6H3,(H,36,37)
InChI Key DXAVXXNAJINCIJ-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O8
Molecular Weight 552.70 g/mol
Exact Mass 552.36621861 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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CHEBI:172740
15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

2D Structure

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2D Structure of Cyclopassifloic acid E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9295 92.95%
Caco-2 - 0.7547 75.47%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7358 73.58%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.8896 88.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8423 84.23%
BSEP inhibitior - 0.5376 53.76%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5999 59.99%
CYP3A4 substrate + 0.6760 67.60%
CYP2C9 substrate - 0.8133 81.33%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition - 0.8778 87.78%
CYP2C9 inhibition - 0.6312 63.12%
CYP2C19 inhibition - 0.8512 85.12%
CYP2D6 inhibition - 0.9598 95.98%
CYP1A2 inhibition - 0.8128 81.28%
CYP2C8 inhibition + 0.4438 44.38%
CYP inhibitory promiscuity - 0.9640 96.40%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7450 74.50%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.5712 57.12%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6952 69.52%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6973 69.73%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7493 74.93%
Acute Oral Toxicity (c) III 0.5571 55.71%
Estrogen receptor binding + 0.7084 70.84%
Androgen receptor binding + 0.7428 74.28%
Thyroid receptor binding + 0.5808 58.08%
Glucocorticoid receptor binding + 0.6681 66.81%
Aromatase binding + 0.7089 70.89%
PPAR gamma + 0.5953 59.53%
Honey bee toxicity - 0.7420 74.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9639 96.39%

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 99.40% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.32% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.22% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.19% 85.31%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.03% 87.16%
CHEMBL236 P41143 Delta opioid receptor 93.48% 99.35%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.24% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.47% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.55% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.50% 97.29%
CHEMBL220 P22303 Acetylcholinesterase 88.42% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.39% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.34% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.03% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.04% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.55% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 86.47% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.02% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.45% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 85.35% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.23% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.16% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.99% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.67% 93.56%
CHEMBL206 P03372 Estrogen receptor alpha 81.60% 97.64%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.55% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.38% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.17% 93.04%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.81% 95.42%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.77% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.32% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.22% 97.14%

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 73801614
LOTUS LTS0018508
wikiData Q104990893