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(+)-Eryngioside 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 697b89f3-9df0-4ae7-b47d-9aac8fa5dd0f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(=O)C2(C(C1)OC6C(C(C(C(O6)CO)O)O)O)CO)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)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(=O)[C@@]5([C@H]4CC(C[C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)CO)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)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
InChI InChI=1S/C54H88O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-29,31-48,55-59,61-70H,9-21H2,1-7H3/t23-,24+,25+,26+,27+,28-,29+,31-,32-,33+,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,51-,52+,53+,54-/m0/s1
InChI Key LMTKTWLYNOYYDO-RFYKIQPNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H88O24
Molecular Weight 1121.30 g/mol
Exact Mass 1120.56655367 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -3.41
H-Bond Acceptor 24
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (+)-Eryngioside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8875 88.75%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7864 78.64%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7497 74.97%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate - 0.8311 83.11%
CYP3A4 substrate + 0.7051 70.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.5624 56.24%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7793 77.93%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8670 86.70%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6671 66.71%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.5474 54.74%
Glucocorticoid receptor binding + 0.7582 75.82%
Aromatase binding + 0.6328 63.28%
PPAR gamma + 0.8118 81.18%
Honey bee toxicity - 0.6991 69.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9603 96.03%

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 96.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.83% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.80% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.91% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.49% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.41% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.89% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.64% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.88% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.79% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.58% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 82.77% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.15% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.49% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.47% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 80.28% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 80.07% 94.73%

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.
Eryngium yuccifolium

Cross-Links

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PubChem 162997540
LOTUS LTS0134883
wikiData Q105154136