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Pithecelloside

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 4095d0fb-e928-4dab-a9f8-eca3ab4a7ec1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-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-carboxylic acid
SMILES (Canonical) CC(=CCCC(C)(C=C)O)C(=O)OC1CC2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C(=O)O
SMILES (Isomeric) C/C(=C\CCC(C)(C=C)O)/C(=O)OC1CC2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C(=O)O
InChI InChI=1S/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+
InChI Key YUSORMABKYDIFX-UVHMKAGCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C56H88O20
Molecular Weight 1081.30 g/mol
Exact Mass 1080.58689519 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pithecelloside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7806 78.06%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8592 85.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7511 75.11%
OATP1B3 inhibitior - 0.3217 32.17%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6026 60.26%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.6491 64.91%
CYP3A4 substrate + 0.7556 75.56%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.9008 90.08%
CYP3A4 inhibition - 0.8184 81.84%
CYP2C9 inhibition - 0.8319 83.19%
CYP2C19 inhibition - 0.8798 87.98%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.8927 89.27%
CYP2C8 inhibition + 0.8191 81.91%
CYP inhibitory promiscuity - 0.9735 97.35%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6249 62.49%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.5520 55.20%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7675 76.75%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8736 87.36%
Acute Oral Toxicity (c) III 0.7436 74.36%
Estrogen receptor binding + 0.7391 73.91%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding + 0.6351 63.51%
Glucocorticoid receptor binding + 0.7665 76.65%
Aromatase binding + 0.6493 64.93%
PPAR gamma + 0.8027 80.27%
Honey bee toxicity - 0.6363 63.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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 98.71% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.18% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.74% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.06% 94.73%
CHEMBL1871 P10275 Androgen Receptor 91.17% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 90.79% 94.75%
CHEMBL5028 O14672 ADAM10 90.71% 97.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.82% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.91% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.70% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.59% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.99% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.17% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.46% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.26% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.17% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.69% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 84.43% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.27% 93.00%
CHEMBL5957 P21589 5'-nucleotidase 83.68% 97.78%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.97% 96.95%
CHEMBL325 Q13547 Histone deacetylase 1 80.76% 95.92%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.37% 92.62%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.33% 90.93%
CHEMBL2581 P07339 Cathepsin D 80.32% 98.95%

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.
Pithecellobium dulce

Cross-Links

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PubChem 131751723
LOTUS LTS0205282
wikiData Q105364523