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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]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(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]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 c016466c-27f2-40f7-b63b-aea1aac21fe6
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]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(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]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C71H116O35/c1-26-38(75)43(80)49(86)59(95-26)103-55-31(21-72)98-58(53(90)47(55)84)93-23-33-41(78)46(83)52(89)63(100-33)106-65(92)71-18-16-66(4,5)20-30(71)29-10-11-36-67(6)14-13-37(68(7,25-74)35(67)12-15-70(36,9)69(29,8)17-19-71)102-64-57(105-61-51(88)45(82)40(77)28(3)97-61)42(79)34(24-94-64)101-62-54(91)48(85)56(32(22-73)99-62)104-60-50(87)44(81)39(76)27(2)96-60/h10,26-28,30-64,72-91H,11-25H2,1-9H3/t26-,27-,28-,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-,63-,64-,67-,68-,69+,70+,71-/m0/s1
InChI Key KYZZRGGXCALBDR-UYCPPKDBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C71H116O35
Molecular Weight 1529.70 g/mol
Exact Mass 1528.7297154 g/mol
Topological Polar Surface Area (TPSA) 551.00 Ų
XlogP -5.20
Atomic LogP (AlogP) -5.87
H-Bond Acceptor 35
H-Bond Donor 20
Rotatable Bonds 18

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]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(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]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 + 0.7499 74.99%
Caco-2 - 0.8684 86.84%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9228 92.28%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.9385 93.85%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.5069 50.69%
CYP3A4 substrate + 0.7424 74.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7622 76.22%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7731 77.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8807 88.07%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7379 73.79%
Androgen receptor binding + 0.7528 75.28%
Thyroid receptor binding + 0.6656 66.56%
Glucocorticoid receptor binding + 0.7872 78.72%
Aromatase binding + 0.6848 68.48%
PPAR gamma + 0.8266 82.66%
Honey bee toxicity - 0.6366 63.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9603 96.03%

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 98.40% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.24% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.52% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.10% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.54% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.12% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.53% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.21% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.52% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.59% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.12% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.26% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.01% 95.56%
CHEMBL5028 O14672 ADAM10 82.52% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.38% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.95% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.86% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.80% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.63% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 81.60% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.52% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.77% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%
CHEMBL1871 P10275 Androgen Receptor 80.16% 96.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101358457
LOTUS LTS0245009
wikiData Q105148020