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Periplocoside K

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 b3a09fe2-7071-414f-b8de-35e7af4c1eb2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 6-[[17-[1-[5'-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H108O26/c1-31-23-46(75-11)55(72)63(80-31)87-40-17-20-65(9)39(24-40)15-16-41-42(65)18-21-66(10)43(41)19-22-68(66,74)38(8)86-52-28-48-61(36(6)84-52)93-94-67(30-79-48)29-49(77-13)60(37(7)92-67)90-51-26-45(70)57(33(3)82-51)88-50-25-44(69)58(34(4)81-50)89-53-27-47(76-12)59(35(5)83-53)91-64-56(73)62(78-14)54(71)32(2)85-64/h15,23,31-38,40-45,47-54,56-64,69-71,73-74H,16-22,24-30H2,1-14H3
InChI Key FDCCEOXJPADEMN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C68H108O26
Molecular Weight 1341.60 g/mol
Exact Mass 1340.71288355 g/mol
Topological Polar Surface Area (TPSA) 303.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 26
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Periplocoside K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9460 94.60%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6972 69.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8322 83.22%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9744 97.44%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.8350 83.50%
CYP3A4 substrate + 0.7618 76.18%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.8563 85.63%
CYP2C19 inhibition - 0.8765 87.65%
CYP2D6 inhibition - 0.9325 93.25%
CYP1A2 inhibition - 0.8093 80.93%
CYP2C8 inhibition + 0.8093 80.93%
CYP inhibitory promiscuity - 0.9399 93.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5856 58.56%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.5640 56.40%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7896 78.96%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6820 68.20%
Acute Oral Toxicity (c) III 0.3376 33.76%
Estrogen receptor binding + 0.8055 80.55%
Androgen receptor binding + 0.7784 77.84%
Thyroid receptor binding + 0.6465 64.65%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.7041 70.41%
PPAR gamma + 0.8288 82.88%
Honey bee toxicity - 0.5870 58.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9494 94.94%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.48% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.91% 85.14%
CHEMBL1914 P06276 Butyrylcholinesterase 97.53% 95.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.43% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.81% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.38% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.11% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.93% 100.00%
CHEMBL204 P00734 Thrombin 93.74% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.60% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.15% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.55% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.33% 96.77%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 92.27% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.50% 95.89%
CHEMBL4072 P07858 Cathepsin B 89.96% 93.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.96% 92.94%
CHEMBL1871 P10275 Androgen Receptor 89.73% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.61% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.61% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.49% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.47% 90.71%
CHEMBL4302 P08183 P-glycoprotein 1 86.98% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 86.54% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.52% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.36% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.10% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.79% 92.62%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.69% 98.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.72% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.23% 95.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.24% 90.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.03% 97.28%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.38% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.31% 93.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.22% 92.78%

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.
Periploca sepium

Cross-Links

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PubChem 148049
NPASS NPC57229
LOTUS LTS0257329
wikiData Q104993502