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ophiopojaponin 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

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Internal ID 5359a422-6629-41ae-bf76-8956bc9a83f5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/m1/s1
InChI Key MQTJXIHSKXORQL-RFMZWHELSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O17
Molecular Weight 897.10 g/mol
Exact Mass 896.47695082 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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911819-08-4
Ophiopojaponin-C
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
DA-66355
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02

2D Structure

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2D Structure of ophiopojaponin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8860 88.60%
Caco-2 - 0.8869 88.69%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8262 82.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8764 87.64%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8769 87.69%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.6283 62.83%
CYP3A4 substrate + 0.7623 76.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.9535 95.35%
CYP2C9 inhibition - 0.9285 92.85%
CYP2C19 inhibition - 0.9372 93.72%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.9123 91.23%
CYP2C8 inhibition + 0.7619 76.19%
CYP inhibitory promiscuity - 0.9617 96.17%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4958 49.58%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9134 91.34%
Skin irritation + 0.5296 52.96%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7072 70.72%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9031 90.31%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7682 76.82%
Acute Oral Toxicity (c) I 0.4553 45.53%
Estrogen receptor binding + 0.8379 83.79%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding - 0.5646 56.46%
Glucocorticoid receptor binding + 0.6374 63.74%
Aromatase binding + 0.6934 69.34%
PPAR gamma + 0.7695 76.95%
Honey bee toxicity - 0.5672 56.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5845 58.45%
Fish aquatic toxicity + 0.9652 96.52%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.99% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.33% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.02% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.60% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.77% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 89.43% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.07% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.62% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 86.16% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.89% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.78% 95.56%
CHEMBL2581 P07339 Cathepsin D 82.33% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.12% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.08% 93.04%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.59% 98.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.38% 94.00%
CHEMBL5028 O14672 ADAM10 81.10% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.06% 95.89%

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.
Liriope muscari
Ophiopogon japonicus

Cross-Links

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PubChem 90477999
NPASS NPC131339