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[(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 90641ead-577f-4e15-9407-1155ca8d6d6c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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)OC3C(OC(C(C3O)O)OCC4C(C(C(C(O4)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)OC1C(C(C(CO1)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)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)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC(=O)C56CCC(CC5C7=CCC8C9(CC[C@@H](C(C9CCC8(C7(CC6)C)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)C)(C)C)O)O)O)CO)CO)O)O)O
InChI InChI=1S/C81H132O43/c1-28-42(87)48(93)55(100)69(111-28)120-63-36(23-84)115-71(60(105)53(63)98)121-62-35(22-83)114-66(58(103)52(62)97)109-26-37-46(91)50(95)57(102)72(117-37)124-75(106)81-18-16-76(3,4)20-31(81)30-10-11-40-78(7)14-13-41(77(5,6)39(78)12-15-80(40,9)79(30,8)17-19-81)118-68-59(104)51(96)61(29(2)112-68)119-73-65(44(89)33(86)24-107-73)123-74-64(43(88)32(85)25-108-74)122-67-54(99)47(92)38(27-110-67)116-70-56(101)49(94)45(90)34(21-82)113-70/h10,28-29,31-74,82-105H,11-27H2,1-9H3/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+,73+,74+,78?,79?,80?,81?/m1/s1
InChI Key LWNOQGJUMIQVMX-JQSXGEHKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C81H132O43
Molecular Weight 1793.90 g/mol
Exact Mass 1792.8142328 g/mol
Topological Polar Surface Area (TPSA) 669.00 Ų
XlogP -7.50
Atomic LogP (AlogP) -8.94
H-Bond Acceptor 43
H-Bond Donor 24
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 - 0.8630 86.30%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7999 79.99%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9329 93.29%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.5153 51.53%
CYP3A4 substrate + 0.7471 74.71%
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 + 0.7771 77.71%
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 - 0.8967 89.67%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7793 77.93%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9569 95.69%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7009 70.09%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding + 0.6911 69.11%
Glucocorticoid receptor binding + 0.7888 78.88%
Aromatase binding + 0.6972 69.72%
PPAR gamma + 0.8135 81.35%
Honey bee toxicity - 0.6120 61.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5095 50.95%
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 99.21% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.69% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.95% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.72% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.63% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.84% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.32% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.72% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.45% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.46% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.10% 86.92%
CHEMBL5028 O14672 ADAM10 82.23% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.01% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.52% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.40% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.43% 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.
Clematis chinensis
Kalopanax septemlobus

Cross-Links

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PubChem 11968366
NPASS NPC143806