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Certonardoside H3

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 e619a161-2526-40c2-b4f1-bf1bf315dd27
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H66O13/c1-17(2)26(49-36-34(32(46)27(15-39)50-36)51-35-33(47-6)31(45)25(43)16-48-35)8-7-18(3)21-14-24(42)28-19-13-23(41)29-30(44)22(40)10-12-37(29,4)20(19)9-11-38(21,28)5/h17-36,39-46H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-/m1/s1
InChI Key SRHHFANWNGFINK-YLQWIAHFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H66O13
Molecular Weight 730.90 g/mol
Exact Mass 730.45034216 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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CHEMBL449753

2D Structure

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2D Structure of Certonardoside H3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4742 47.42%
Caco-2 - 0.8750 87.50%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6600 66.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.7342 73.42%
P-glycoprotein inhibitior + 0.7052 70.52%
P-glycoprotein substrate + 0.5976 59.76%
CYP3A4 substrate + 0.7512 75.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8278 82.78%
CYP3A4 inhibition - 0.9428 94.28%
CYP2C9 inhibition - 0.8777 87.77%
CYP2C19 inhibition - 0.8820 88.20%
CYP2D6 inhibition - 0.9484 94.84%
CYP1A2 inhibition - 0.9221 92.21%
CYP2C8 inhibition + 0.5177 51.77%
CYP inhibitory promiscuity - 0.9645 96.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6193 61.93%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7214 72.14%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.6626 66.26%
Human Ether-a-go-go-Related Gene inhibition + 0.6991 69.91%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6851 68.51%
skin sensitisation - 0.9215 92.15%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8795 87.95%
Acute Oral Toxicity (c) I 0.6583 65.83%
Estrogen receptor binding + 0.7218 72.18%
Androgen receptor binding + 0.6835 68.35%
Thyroid receptor binding - 0.5963 59.63%
Glucocorticoid receptor binding - 0.5140 51.40%
Aromatase binding + 0.6293 62.93%
PPAR gamma + 0.6570 65.70%
Honey bee toxicity - 0.5620 56.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6851 68.51%

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 98.65% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.94% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.99% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 95.09% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.60% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.25% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.17% 92.88%
CHEMBL233 P35372 Mu opioid receptor 90.13% 97.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.51% 96.77%
CHEMBL2581 P07339 Cathepsin D 88.39% 98.95%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.09% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.58% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.55% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.02% 96.61%
CHEMBL4581 P52732 Kinesin-like protein 1 85.91% 93.18%
CHEMBL220 P22303 Acetylcholinesterase 84.89% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.51% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 84.15% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.93% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.26% 92.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.11% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.85% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.52% 96.43%
CHEMBL230 P35354 Cyclooxygenase-2 82.39% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 82.00% 94.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.96% 97.50%
CHEMBL5028 O14672 ADAM10 81.46% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.01% 97.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.40% 92.78%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.25% 92.38%

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 21589772
LOTUS LTS0258253
wikiData Q105259108