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Pithelucoside 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 9ac8b8a2-5c28-4434-b5c5-e38933ababc3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6E)-8-hydroxy-2-(hydroxymethyl)-6-methylocta-2,6-dienoyl]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-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(=CCO)C)CO)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC/C(=C/CO)/C)/CO)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[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)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
InChI InChI=1S/C80H128O39/c1-31(18-21-81)12-11-13-34(25-82)66(103)113-46-24-80(74(104)119-73-65(56(97)50(91)39(27-84)111-73)118-71-61(102)63(116-70-60(101)53(94)49(90)38(26-83)109-70)62(33(3)108-71)115-69-58(99)51(92)40(28-85)110-69)36(22-75(46,4)5)35-14-15-43-77(8)19-17-45(76(6,7)42(77)16-20-78(43,9)79(35,10)23-44(80)87)114-68-59(100)54(95)52(93)41(112-68)30-106-72-64(55(96)47(88)32(2)107-72)117-67-57(98)48(89)37(86)29-105-67/h13-14,18,32-33,36-65,67-73,81-102H,11-12,15-17,19-30H2,1-10H3/b31-18+,34-13+/t32-,33+,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-,61-,62+,63+,64-,65-,67+,68+,69+,70+,71+,72-,73+,77+,78-,79-,80-/m1/s1
InChI Key JHZVFJMFGDOVNY-LCKSLHJQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C80H128O39
Molecular Weight 1713.80 g/mol
Exact Mass 1712.8032742 g/mol
Topological Polar Surface Area (TPSA) 618.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -6.10
H-Bond Acceptor 39
H-Bond Donor 22
Rotatable Bonds 25

Synonyms

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CHEMBL428595

2D Structure

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2D Structure of Pithelucoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8427 84.27%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8733 87.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7008 70.08%
OATP1B3 inhibitior + 0.8381 83.81%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9743 97.43%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.7262 72.62%
CYP3A4 substrate + 0.7572 75.72%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.9259 92.59%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.8156 81.56%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4689 46.89%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8961 89.61%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7670 76.70%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9047 90.47%
Acute Oral Toxicity (c) III 0.6742 67.42%
Estrogen receptor binding + 0.5894 58.94%
Androgen receptor binding + 0.7622 76.22%
Thyroid receptor binding + 0.7346 73.46%
Glucocorticoid receptor binding + 0.8212 82.12%
Aromatase binding + 0.7430 74.30%
PPAR gamma + 0.8139 81.39%
Honey bee toxicity - 0.6078 60.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9692 96.92%

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 99.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.87% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.69% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.29% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.12% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 88.93% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.80% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 88.03% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.42% 97.36%
CHEMBL325 Q13547 Histone deacetylase 1 87.22% 95.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.19% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.96% 92.50%
CHEMBL233 P35372 Mu opioid receptor 84.78% 97.93%
CHEMBL5028 O14672 ADAM10 84.49% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.23% 96.61%
CHEMBL2581 P07339 Cathepsin D 83.51% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.27% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.86% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.85% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.94% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.56% 94.33%

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.
Archidendron lucidum

Cross-Links

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PubChem 24770289
LOTUS LTS0111709
wikiData Q105128854