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Pachyelaside C

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 1a50126b-cbc0-44a9-8f9a-4150cd40d0bd
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)-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-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI InChI=1S/C67H100O28/c1-62(2)23-32-31-14-15-39-64(5)19-18-40(63(3,4)38(64)17-20-66(39,7)65(31,6)21-22-67(32,61(83)84)24-41(62)90-42(73)16-13-30-11-9-8-10-12-30)91-59-55(50(81)53(37(27-70)89-59)93-56-48(79)43(74)33(71)28-85-56)94-57-51(82)52(34(72)29-86-57)92-60-54(47(78)45(76)36(26-69)88-60)95-58-49(80)46(77)44(75)35(25-68)87-58/h8-14,16,32-41,43-60,68-72,74-82H,15,17-29H2,1-7H3,(H,83,84)/b16-13+/t32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,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 HPWHBQBEUIHTFN-GQPKTZSISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C67H100O28
Molecular Weight 1353.50 g/mol
Exact Mass 1352.64011253 g/mol
Topological Polar Surface Area (TPSA) 439.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.13
H-Bond Acceptor 27
H-Bond Donor 15
Rotatable Bonds 17

Synonyms

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CHEMBL2252210

2D Structure

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2D Structure of Pachyelaside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8071 80.71%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8508 85.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7175 71.75%
OATP1B3 inhibitior - 0.4332 43.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.9774 97.74%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.5313 53.13%
CYP3A4 substrate + 0.7443 74.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.6485 64.85%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8417 84.17%
CYP2C8 inhibition + 0.8296 82.96%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6075 60.75%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.6315 63.15%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7708 77.08%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8684 86.84%
skin sensitisation - 0.8967 89.67%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8958 89.58%
Acute Oral Toxicity (c) III 0.7534 75.34%
Estrogen receptor binding + 0.6605 66.05%
Androgen receptor binding + 0.7603 76.03%
Thyroid receptor binding + 0.6937 69.37%
Glucocorticoid receptor binding + 0.7933 79.33%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.8022 80.22%
Honey bee toxicity - 0.6444 64.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9824 98.24%

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 99.08% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.31% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.63% 98.95%
CHEMBL5028 O14672 ADAM10 88.85% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.00% 89.44%
CHEMBL221 P23219 Cyclooxygenase-1 87.99% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.49% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.60% 95.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.87% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.89% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 84.68% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.33% 97.36%
CHEMBL4302 P08183 P-glycoprotein 1 83.03% 92.98%
CHEMBL325 Q13547 Histone deacetylase 1 82.17% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.79% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.15% 96.00%

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.
Acmella ciliata
Pachyelasma tessmannii

Cross-Links

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PubChem 76319153
LOTUS LTS0269872
wikiData Q105374459