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Klysimplexin F

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 018bf1cb-920a-4a4f-a91e-adb2c07afe28
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2S,3R,5R,6R,7R,8R,9R,12S,13S)-3-acetyloxy-5,12,13-trihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44O8/c1-8-9-19(30)34-25(6)11-10-18(29)24(5,31)13-17-22-21(23(25)32-17)20(14(2)3)16(28)12-26(22,7)33-15(4)27/h14,16-18,20-23,28-29,31H,8-13H2,1-7H3/t16-,17-,18+,20+,21-,22-,23-,24+,25-,26-/m1/s1
InChI Key HYZSFQYDTXGBOB-ZXOVFTRWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44O8
Molecular Weight 484.60 g/mol
Exact Mass 484.30361836 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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CHEMBL1928372

2D Structure

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2D Structure of Klysimplexin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9660 96.60%
Caco-2 - 0.7256 72.56%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7687 76.87%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.8679 86.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7693 76.93%
P-glycoprotein inhibitior - 0.5529 55.29%
P-glycoprotein substrate + 0.5706 57.06%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition + 0.6993 69.93%
CYP2C9 inhibition - 0.7038 70.38%
CYP2C19 inhibition - 0.6420 64.20%
CYP2D6 inhibition - 0.9574 95.74%
CYP1A2 inhibition - 0.7169 71.69%
CYP2C8 inhibition - 0.6014 60.14%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6692 66.92%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9473 94.73%
Skin irritation - 0.5300 53.00%
Skin corrosion - 0.8957 89.57%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4893 48.93%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6663 66.63%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5431 54.31%
Acute Oral Toxicity (c) II 0.2922 29.22%
Estrogen receptor binding + 0.7153 71.53%
Androgen receptor binding + 0.6090 60.90%
Thyroid receptor binding + 0.5302 53.02%
Glucocorticoid receptor binding + 0.7065 70.65%
Aromatase binding + 0.6909 69.09%
PPAR gamma + 0.5844 58.44%
Honey bee toxicity - 0.8002 80.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9815 98.15%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.96% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.29% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.66% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.61% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 93.50% 90.17%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 93.50% 82.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.34% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.00% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.15% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.79% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.98% 89.05%
CHEMBL2581 P07339 Cathepsin D 87.66% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.60% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.15% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.59% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.45% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.50% 82.69%
CHEMBL255 P29275 Adenosine A2b receptor 84.30% 98.59%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.84% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.75% 97.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.73% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.60% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.29% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.16% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.01% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.01% 92.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.17% 92.78%
CHEMBL226 P30542 Adenosine A1 receptor 80.89% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.46% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.12% 93.04%
CHEMBL204 P00734 Thrombin 80.12% 96.01%

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.
There are no matching plants.

Cross-Links

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PubChem 44243826
LOTUS LTS0191862
wikiData Q105035555