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Triploside B

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 6edc3c6c-e150-41e1-b699-8300f1a8ffa9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(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-2,2,6a,6b,9,9,12a-heptamethyl-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/C62H100O27/c1-25-36(66)41(71)45(75)53(82-25)84-32-24-81-54(85-35-13-14-59(7)33(58(35,5)6)12-15-61(9)34(59)11-10-27-28-20-57(3,4)16-18-62(28,56(76)77)19-17-60(27,61)8)48(46(32)86-50-42(72)38(68)29(63)21-78-50)89-55-49(88-52-44(74)40(70)31(65)23-80-52)47(37(67)26(2)83-55)87-51-43(73)39(69)30(64)22-79-51/h10,25-26,28-55,63-75H,11-24H2,1-9H3,(H,76,77)/t25-,26-,28+,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-,59-,60+,61+,62-/m0/s1
InChI Key XSZBTQGGMHECHM-HLSPWTJGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100O27
Molecular Weight 1277.40 g/mol
Exact Mass 1276.64519791 g/mol
Topological Polar Surface Area (TPSA) 411.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.21
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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Triploside B
Olean-12-en-28-oic acid, 3-((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-doexy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, (3beta)-
Oleanolic acid 3-O-beta-xylopyranosyl(1-3)-beta-D-xylopyranosyl(1-4)-alpha L-rhamnopyranosyl(1-3)-beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-2)-alpha-L-arabinopyranoside

2D Structure

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2D Structure of Triploside B

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 - 0.8756 87.56%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8597 85.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7028 70.28%
OATP1B3 inhibitior - 0.3155 31.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8596 85.96%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate - 0.5849 58.49%
CYP3A4 substrate + 0.7318 73.18%
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 + 0.7178 71.78%
CYP inhibitory promiscuity - 0.9770 97.70%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5925 59.25%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.6042 60.42%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7248 72.48%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.8924 89.24%
Acute Oral Toxicity (c) III 0.6676 66.76%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding + 0.5493 54.93%
Glucocorticoid receptor binding + 0.7521 75.21%
Aromatase binding + 0.6490 64.90%
PPAR gamma + 0.8073 80.73%
Honey bee toxicity - 0.6917 69.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5845 58.45%
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 96.02% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.84% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 93.26% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.75% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.54% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.36% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.26% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.96% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.32% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.91% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.10% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.39% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.23% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.12% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.69% 92.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.53% 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.
There are no matching plants.

Cross-Links

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PubChem 3035715
LOTUS LTS0203130
wikiData Q105341381