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Triploside 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 5ece9607-5181-4924-92fe-ecfecfc115d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H108O31/c1-26-38(72)43(77)48(82)58(90-26)92-34-25-89-59(93-37-13-14-64(7)35(63(37,5)6)12-15-66(9)36(64)11-10-28-29-20-62(3,4)16-18-67(29,61(83)84)19-17-65(28,66)8)52(50(34)95-55-45(79)40(74)31(69)22-86-55)98-60-53(97-57-47(81)42(76)33(71)24-88-57)51(96-56-46(80)41(75)32(70)23-87-56)49(27(2)91-60)94-54-44(78)39(73)30(68)21-85-54/h10,26-27,29-60,68-82H,11-25H2,1-9H3,(H,83,84)/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-,64-,65+,66+,67-/m0/s1
InChI Key RWYIWNDILZQARP-BTQNDNPRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C67H108O31
Molecular Weight 1409.60 g/mol
Exact Mass 1408.6874566 g/mol
Topological Polar Surface Area (TPSA) 470.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.75
H-Bond Acceptor 30
H-Bond Donor 16
Rotatable Bonds 15

Synonyms

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141544-45-8
Oleanolic acid 3-O-beta-D-xylopyranosyl(1-4)-beta-D-xylopyranosyl(1-3)-beta-D-xylopyranosyl(1-4)-alpha-L-rhamnopyranosyl(1-3)-beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-2)-arabinopyranoside
RefChem:191931
Olean-12-en-28-oic acid, 3-((O-beta-D-xylopyranosyl-(1-4)-O-beta-D-xylopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta)-

2D Structure

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2D Structure of Triploside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8484 84.84%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8597 85.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6980 69.80%
OATP1B3 inhibitior - 0.3155 31.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9182 91.82%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate - 0.5681 56.81%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9580 95.80%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.9116 91.16%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8845 88.45%
CYP2C8 inhibition + 0.7140 71.40%
CYP inhibitory promiscuity - 0.9770 97.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5925 59.25%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.6042 60.42%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7240 72.40%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.8684 86.84%
Acute Oral Toxicity (c) III 0.6676 66.76%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.5818 58.18%
Glucocorticoid receptor binding + 0.7497 74.97%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.8015 80.15%
Honey bee toxicity - 0.6908 69.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9653 96.53%

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 95.10% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.42% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.37% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 90.96% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.77% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.44% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.25% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.58% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.71% 95.17%
CHEMBL2581 P07339 Cathepsin D 85.26% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.06% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.51% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.78% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.31% 91.19%
CHEMBL5028 O14672 ADAM10 80.17% 97.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.07% 85.31%

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.
Strychnos spinosa

Cross-Links

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PubChem 3035716
LOTUS LTS0245837
wikiData Q105246836