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Pachyelaside-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 061f6d59-43cd-4a15-9591-2d85a105c254
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1OC(=O)C=CC6=CC=CC=C6)C(=O)O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H](C5)OC(=O)/C=C/C6=CC=CC=C6)(C)C)C(=O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI InChI=1S/C63H94O25/c1-58(2)23-31-30-14-15-37-60(5)19-18-38(59(3,4)36(60)17-20-62(37,7)61(30,6)21-22-63(31,57(78)79)24-39(58)84-40(68)16-13-29-11-9-8-10-12-29)85-55-51(46(74)42(70)33(26-65)82-55)88-54-49(77)50(44(72)35(28-67)81-54)86-56-52(47(75)43(71)34(27-66)83-56)87-53-48(76)45(73)41(69)32(25-64)80-53/h8-14,16,31-39,41-56,64-67,69-77H,15,17-28H2,1-7H3,(H,78,79)/b16-13+/t31-,32+,33+,34+,35+,36-,37+,38-,39-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,53-,54-,55-,56-,60-,61+,62+,63+/m0/s1
InChI Key IYKPELJBFODWHJ-FWMZTCOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C63H94O25
Molecular Weight 1251.40 g/mol
Exact Mass 1250.60841848 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP 2.40
Atomic LogP (AlogP) -0.23
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

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CHEMBL2252212

2D Structure

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2D Structure of Pachyelaside-A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7669 76.69%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8722 87.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7321 73.21%
OATP1B3 inhibitior - 0.5127 51.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate - 0.6116 61.16%
CYP3A4 substrate + 0.7325 73.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.7922 79.22%
CYP2C9 inhibition - 0.8360 83.60%
CYP2C19 inhibition - 0.8751 87.51%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8096 80.96%
CYP2C8 inhibition + 0.8202 82.02%
CYP inhibitory promiscuity - 0.9296 92.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6180 61.80%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.6673 66.73%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7673 76.73%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8631 86.31%
skin sensitisation - 0.9000 90.00%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7209 72.09%
Acute Oral Toxicity (c) III 0.7334 73.34%
Estrogen receptor binding + 0.6958 69.58%
Androgen receptor binding + 0.7604 76.04%
Thyroid receptor binding + 0.6796 67.96%
Glucocorticoid receptor binding + 0.7902 79.02%
Aromatase binding + 0.6640 66.40%
PPAR gamma + 0.8151 81.51%
Honey bee toxicity - 0.6808 68.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9883 98.83%

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 98.89% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.18% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.45% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.25% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.88% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.91% 99.17%
CHEMBL5028 O14672 ADAM10 87.30% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.32% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.82% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.17% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.77% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.38% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.88% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.19% 94.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.66% 97.36%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.93% 94.62%

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.
Pachyelasma tessmannii

Cross-Links

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PubChem 76326371
LOTUS LTS0128741
wikiData Q105122790