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Ophiopogonin D'

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 4792ef6c-f492-498b-9c92-6bf8849c62aa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1
InChI Key FHKHGNFKBPFJCB-LYLKFOBISA-N
Popularity 56 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O16
Molecular Weight 855.00 g/mol
Exact Mass 854.46638614 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.85
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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945619-74-9
DTXSID401317339
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-5-hydroxy-2-((1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-14-yl)oxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
RefChem:168381
DTXCID101746800
DTXCID201747156
1-O-(beta-D-Xylopyranosyl-1-3(alpha-L-Rhamnopyransyl-1-2)beta-d-fucopyranosyl)-(25R)-spirost-5-en-1beta,3beta-diol
65604-80-0
DTXSID701316978
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ophiopogonin D'

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8347 83.47%
Caco-2 - 0.8830 88.30%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8765 87.65%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6908 69.08%
P-glycoprotein inhibitior + 0.7265 72.65%
P-glycoprotein substrate + 0.6246 62.46%
CYP3A4 substrate + 0.7540 75.40%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7716 77.16%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7314 73.14%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8347 83.47%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.8048 80.48%
Androgen receptor binding + 0.7282 72.82%
Thyroid receptor binding - 0.5932 59.32%
Glucocorticoid receptor binding - 0.4642 46.42%
Aromatase binding + 0.6808 68.08%
PPAR gamma + 0.7214 72.14%
Honey bee toxicity - 0.5594 55.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9504 95.04%

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 98.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.47% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.86% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.24% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.67% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 88.92% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.90% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.79% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 83.78% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.71% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.73% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.58% 97.53%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.82% 93.04%
CHEMBL2581 P07339 Cathepsin D 81.54% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.76% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 80.51% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.49% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.28% 92.94%

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 46173859
NPASS NPC132760
LOTUS LTS0218857
wikiData Q27151383