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Acanthopanaxoside A

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 fb7f5232-6073-4333-8a6b-3413c50a1835
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)O)O)O)COC(=O)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)O)O)COC(=O)C)O)O)O
InChI InChI=1S/C60H94O27/c1-24-11-16-60(55(76)87-53-46(74)42(70)39(67)31(82-53)22-79-50-47(75)43(71)48(32(83-50)23-77-26(3)62)85-51-44(72)40(68)36(64)25(2)80-51)18-17-58(7)27(28(60)19-24)9-10-34-57(6)14-13-35(56(4,5)33(57)12-15-59(34,58)8)84-54-49(37(65)29(63)21-78-54)86-52-45(73)41(69)38(66)30(20-61)81-52/h9,25,28-54,61,63-75H,1,10-23H2,2-8H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1
InChI Key DMCAIQPOZBXYTA-ASYKHRJRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H94O27
Molecular Weight 1247.40 g/mol
Exact Mass 1246.59824772 g/mol
Topological Polar Surface Area (TPSA) 419.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.44
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 14

Synonyms

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915792-02-8
CHEMBL3912728
HY-N12292
CS-0897297

2D Structure

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2D Structure of Acanthopanaxoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7412 74.12%
Caco-2 - 0.8679 86.79%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8514 85.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7974 79.74%
OATP1B3 inhibitior - 0.4149 41.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.9289 92.89%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.5743 57.43%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.7385 73.85%
CYP2C9 inhibition - 0.8388 83.88%
CYP2C19 inhibition - 0.8911 89.11%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.8860 88.60%
CYP2C8 inhibition + 0.7979 79.79%
CYP inhibitory promiscuity - 0.9736 97.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6233 62.33%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.5687 56.87%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7536 75.36%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9197 91.97%
Acute Oral Toxicity (c) III 0.8004 80.04%
Estrogen receptor binding + 0.7644 76.44%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding + 0.6375 63.75%
Glucocorticoid receptor binding + 0.7766 77.66%
Aromatase binding + 0.6674 66.74%
PPAR gamma + 0.8387 83.87%
Honey bee toxicity - 0.6155 61.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9787 97.87%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.38% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.13% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.80% 86.33%
CHEMBL5028 O14672 ADAM10 88.04% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.93% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.73% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 87.27% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.25% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.04% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.91% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL233 P35372 Mu opioid receptor 86.02% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.99% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.70% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.68% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.20% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.75% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.23% 89.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.43% 96.90%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.52% 96.77%

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.
Eleutherococcus senticosus

Cross-Links

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PubChem 11995583
LOTUS LTS0123491
wikiData Q104985018