PlantaeDB Logo
Login Sign-up

Periplocoside C

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 d5144ef1-4566-4c62-a550-510e21b5294a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 6-[[17-hydroxy-17-[1-[5'-(5-hydroxy-4-methoxy-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]-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) CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)CO7)O)C)C)OC
SMILES (Isomeric) CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC)OC)CO7)O)C)C)OC
InChI InChI=1S/C49H76O16/c1-25-19-35(53-8)42(51)45(57-25)61-31-13-16-46(6)30(20-31)11-12-32-33(46)14-17-47(7)34(32)15-18-49(47,52)29(5)60-39-22-37-44(27(3)59-39)64-65-48(24-56-37)23-38(55-10)43(28(4)63-48)62-40-21-36(54-9)41(50)26(2)58-40/h11,19,25-29,31-34,36-41,43-45,50,52H,12-18,20-24H2,1-10H3
InChI Key OKQKFNTWEWCEEK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C49H76O16
Molecular Weight 921.10 g/mol
Exact Mass 920.51333633 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 16
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

Top
114828-47-6
6-[[17-hydroxy-17-[1-[5'-(5-hydroxy-4-methoxy-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]-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
2H-Pyran-3(6H)-one, 2-(((3beta,20S)-20-((5-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)tetrahydro-4-methoxy-6,9'-dimethylspiro(2H-pyran-2,3'(4'H)-(7H)pyrano(3,4-c)(1,2,5)trioxepin)-7'-yl)oxy)-17-hydroxypregn-5-en-3-yl)oxy)-4-methoxy-6-methy

2D Structure

Top
2D Structure of Periplocoside C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9712 97.12%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7417 74.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9660 96.60%
P-glycoprotein inhibitior + 0.7599 75.99%
P-glycoprotein substrate + 0.8165 81.65%
CYP3A4 substrate + 0.7594 75.94%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.9046 90.46%
CYP2C9 inhibition - 0.8501 85.01%
CYP2C19 inhibition - 0.8736 87.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.7396 73.96%
CYP2C8 inhibition + 0.7833 78.33%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5475 54.75%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.5411 54.11%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7857 78.57%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6465 64.65%
Acute Oral Toxicity (c) I 0.2927 29.27%
Estrogen receptor binding + 0.8137 81.37%
Androgen receptor binding + 0.7794 77.94%
Thyroid receptor binding + 0.5318 53.18%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding + 0.6910 69.10%
PPAR gamma + 0.8082 80.82%
Honey bee toxicity - 0.5955 59.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9580 95.80%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.15% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.89% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 97.70% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.34% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.61% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.35% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.34% 95.89%
CHEMBL204 P00734 Thrombin 92.96% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.52% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.93% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 91.92% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.84% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.76% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.35% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.30% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.13% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.74% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.34% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.21% 97.14%
CHEMBL1871 P10275 Androgen Receptor 90.08% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.17% 92.94%
CHEMBL4072 P07858 Cathepsin B 87.69% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.78% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.48% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.72% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.49% 91.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.20% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.72% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.01% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.96% 95.71%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.35% 98.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.88% 92.98%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.69% 94.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.36% 96.90%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.15% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.80% 93.00%

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.
Periploca sepium

Cross-Links

Top
PubChem 163943
NPASS NPC47593
LOTUS LTS0266289
wikiData Q105193687