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Methyl Ester Pandaroside H

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 bb4d2651-b7a9-4c12-b7cf-18d2fb66dc58
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CCC(C(C)C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)OC)O)OC6C(C(C(CO6)O)O)O)O)C)C)O
SMILES (Isomeric) CC[C@H](C(C)C)C(=O)C[C@@H](C)C1=C(C(=O)[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)OC)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)O
InChI InChI=1S/C41H64O14/c1-8-22(18(2)3)25(42)15-19(4)27-30(45)31(46)28-23-10-9-20-16-21(11-13-40(20,5)24(23)12-14-41(27,28)6)53-39-34(49)35(33(48)36(55-39)37(50)51-7)54-38-32(47)29(44)26(43)17-52-38/h18-24,26,28-29,32-36,38-39,43-45,47-49H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26-,28+,29+,32-,33+,34-,35+,36+,38+,39-,40+,41-/m1/s1
InChI Key BDBRMFFVFGIFRA-GJTLSTSKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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CHEMBL1214462

2D Structure

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2D Structure of Methyl Ester Pandaroside H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9095 90.95%
Caco-2 - 0.8763 87.63%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8136 81.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9071 90.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8536 85.36%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.6844 68.44%
CYP3A4 substrate + 0.7556 75.56%
CYP2C9 substrate - 0.7922 79.22%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition - 0.7401 74.01%
CYP2C9 inhibition - 0.7925 79.25%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition - 0.9164 91.64%
CYP2C8 inhibition + 0.6811 68.11%
CYP inhibitory promiscuity - 0.9186 91.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6323 63.23%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9130 91.30%
Skin irritation + 0.4917 49.17%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6882 68.82%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5783 57.83%
skin sensitisation - 0.8965 89.65%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8145 81.45%
Acute Oral Toxicity (c) III 0.4224 42.24%
Estrogen receptor binding + 0.8515 85.15%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding - 0.5930 59.30%
Glucocorticoid receptor binding + 0.7028 70.28%
Aromatase binding + 0.6909 69.09%
PPAR gamma + 0.7350 73.50%
Honey bee toxicity - 0.6649 66.49%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9766 97.66%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.96% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.48% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.66% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL204 P00734 Thrombin 93.22% 96.01%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.30% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.08% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.61% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.85% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.79% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.64% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.47% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.23% 96.90%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.98% 92.78%
CHEMBL1871 P10275 Androgen Receptor 85.52% 96.43%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.01% 95.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.34% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.25% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.21% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.62% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.34% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.25% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.04% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 80.93% 98.10%
CHEMBL5255 O00206 Toll-like receptor 4 80.77% 92.50%

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 46919008
LOTUS LTS0270517
wikiData Q104923785