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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]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 6b44debb-9ecc-42ed-bb38-aa0eeecdfd76
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]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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)O)O)O)O)C)(C)C)OC1C(C(C(CO1)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)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)O)O)O)CO)O)O)O
InChI InChI=1S/C69H112O34/c1-26-38(75)44(81)49(86)59(94-26)99-52-33(20-70)96-56(50(87)46(52)83)93-24-34-43(80)45(82)55(101-58-48(85)41(78)31(73)22-91-58)62(97-34)103-63(89)69-17-15-64(3,4)19-29(69)28-9-10-36-65(5)13-12-37(66(6,25-71)35(65)11-14-68(36,8)67(28,7)16-18-69)98-61-54(42(79)32(74)23-92-61)102-60-51(88)53(39(76)27(2)95-60)100-57-47(84)40(77)30(72)21-90-57/h9,26-27,29-62,70-88H,10-25H2,1-8H3/t26-,27-,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+,55+,56+,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69-/m0/s1
InChI Key NIEZQFAGMYIGDH-IJGXLTINSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C69H112O34
Molecular Weight 1485.60 g/mol
Exact Mass 1484.7035006 g/mol
Topological Polar Surface Area (TPSA) 531.00 Ų
XlogP -5.00
Atomic LogP (AlogP) -5.62
H-Bond Acceptor 34
H-Bond Donor 19
Rotatable Bonds 17

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]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 - 0.8701 87.01%
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 + 0.9169 91.69%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9539 95.39%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.5424 54.24%
CYP3A4 substrate + 0.7416 74.16%
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 + 0.7608 76.08%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7635 76.35%
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 - 0.9076 90.76%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding + 0.6559 65.59%
Glucocorticoid receptor binding + 0.7955 79.55%
Aromatase binding + 0.6787 67.87%
PPAR gamma + 0.8319 83.19%
Honey bee toxicity - 0.6537 65.37%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6250 62.50%
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 98.49% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.55% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.32% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.15% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.75% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.76% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.40% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.96% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.11% 95.50%
CHEMBL2581 P07339 Cathepsin D 85.88% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.03% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.61% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.56% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.18% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.99% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.56% 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.
Kalopanax septemlobus

Cross-Links

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PubChem 102222064
NPASS NPC260643