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Pachyelaside D

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 cb2ac6f2-ce37-4346-95e2-b690afcad296
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-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(C(O9)CO)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]([C@H](O9)CO)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/C68H102O29/c1-63(2)23-32-31-14-15-39-65(5)19-18-40(64(3,4)38(65)17-20-67(39,7)66(31,6)21-22-68(32,62(85)86)24-41(63)92-42(74)16-13-30-11-9-8-10-12-30)93-60-56(51(83)53(37(28-72)91-60)94-57-49(81)43(75)33(73)29-87-57)97-59-52(84)54(46(78)36(27-71)89-59)95-61-55(48(80)45(77)35(26-70)90-61)96-58-50(82)47(79)44(76)34(25-69)88-58/h8-14,16,32-41,43-61,69-73,75-84H,15,17-29H2,1-7H3,(H,85,86)/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-,61-,65-,66+,67+,68+/m0/s1
InChI Key VNNUFEHEJUQXMG-FRMOVGHQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C68H102O29
Molecular Weight 1383.50 g/mol
Exact Mass 1382.65067721 g/mol
Topological Polar Surface Area (TPSA) 459.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 18

Synonyms

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CHEMBL2252209

2D Structure

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2D Structure of Pachyelaside D

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 - 0.8610 86.10%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8508 85.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7362 73.62%
OATP1B3 inhibitior - 0.4332 43.32%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.5348 53.48%
CYP3A4 substrate + 0.7444 74.44%
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 + 0.8349 83.49%
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 - 0.8967 89.67%
Skin irritation - 0.6315 63.15%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7668 76.68%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8559 85.59%
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 - 0.8809 88.09%
Acute Oral Toxicity (c) III 0.7534 75.34%
Estrogen receptor binding + 0.6618 66.18%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding + 0.6928 69.28%
Glucocorticoid receptor binding + 0.7923 79.23%
Aromatase binding + 0.6842 68.42%
PPAR gamma + 0.8048 80.48%
Honey bee toxicity - 0.6471 64.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
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 99.24% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.36% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL5028 O14672 ADAM10 88.85% 97.50%
CHEMBL2581 P07339 Cathepsin D 87.94% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 87.77% 90.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.89% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.79% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.48% 95.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.29% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.00% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.94% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 83.13% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.83% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.79% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 80.93% 92.98%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.47% 100.00%

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.
Pachyelasma tessmannii

Cross-Links

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PubChem 76311927
LOTUS LTS0171693
wikiData Q105289757