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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 5db7d212-c0ce-48bf-abdb-6bd7a58ba6f6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(CO1)O)O)O)O)O)O)C)(C)C)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)O)O)CO)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@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)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)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)CO)O)O)O
InChI InChI=1S/C79H128O42/c1-28-42(86)49(93)55(99)69(110-28)117-60-36(20-80)112-65(56(100)51(60)95)108-25-37-47(91)50(94)63(119-68-57(101)59(35(85)24-106-68)116-66-53(97)45(89)33(83)22-105-66)72(114-37)121-73(103)79-17-15-74(3,4)19-31(79)30-9-10-40-75(5)13-12-41(76(6,27-81)39(75)11-14-78(40,8)77(30,7)16-18-79)115-71-62(46(90)34(84)23-107-71)120-70-58(102)61(43(87)29(2)111-70)118-67-54(98)48(92)38(26-109-67)113-64-52(96)44(88)32(82)21-104-64/h9,28-29,31-72,80-102H,10-27H2,1-8H3/t28-,29-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64-,65+,66-,67-,68-,69-,70-,71-,72-,75-,76-,77+,78+,79-/m0/s1
InChI Key KSMRIAWAPIWSTR-UWOCGBAKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C79H128O42
Molecular Weight 1749.80 g/mol
Exact Mass 1748.7880181 g/mol
Topological Polar Surface Area (TPSA) 649.00 Ų
XlogP -8.10
Atomic LogP (AlogP) -8.69
H-Bond Acceptor 42
H-Bond Donor 23
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8904 89.04%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9508 95.08%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.6233 62.33%
CYP3A4 substrate + 0.7477 74.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7924 79.24%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7757 77.57%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9273 92.73%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7121 71.21%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.6874 68.74%
Glucocorticoid receptor binding + 0.7906 79.06%
Aromatase binding + 0.7031 70.31%
PPAR gamma + 0.8225 82.25%
Honey bee toxicity - 0.6305 63.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9411 94.11%

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 98.88% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.63% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.79% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.57% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.41% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.71% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.56% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.49% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.00% 90.17%
CHEMBL2581 P07339 Cathepsin D 88.90% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.69% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.23% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.52% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL5028 O14672 ADAM10 84.60% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.59% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.02% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.24% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.05% 94.00%

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.
Kalopanax septemlobus

Cross-Links

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PubChem 102222061
NPASS NPC145359