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Eryloside F3

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 42c7a7be-6eee-4de6-9d9e-5d6989d7dc06
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
SMILES (Canonical) CC(CCC(C(=C)C)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C(=O)O
SMILES (Isomeric) C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)C(=O)O
InChI InChI=1S/C41H66O13/c1-20(2)25(43)10-8-21(3)22-13-17-41(37(49)50)24-9-11-28-38(4,5)29(14-15-39(28,6)23(24)12-16-40(22,41)7)53-36-34(30(45)26(44)19-51-36)54-35-33(48)32(47)31(46)27(18-42)52-35/h21-22,25-36,42-48H,1,8-19H2,2-7H3,(H,49,50)/t21-,22-,25+,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41+/m1/s1
InChI Key HSXZXSLEFVPQQT-RPFQCXLLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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CHEMBL268907

2D Structure

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2D Structure of Eryloside F3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8080 80.80%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8126 81.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7457 74.57%
OATP1B3 inhibitior - 0.3428 34.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.5947 59.47%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate + 0.5178 51.78%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9155 91.55%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8991 89.91%
CYP2D6 inhibition - 0.9385 93.85%
CYP1A2 inhibition - 0.8995 89.95%
CYP2C8 inhibition + 0.6470 64.70%
CYP inhibitory promiscuity - 0.9536 95.36%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6274 62.74%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.5211 52.11%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.7448 74.48%
Human Ether-a-go-go-Related Gene inhibition + 0.6791 67.91%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7427 74.27%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6067 60.67%
Acute Oral Toxicity (c) III 0.6664 66.64%
Estrogen receptor binding + 0.7604 76.04%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding - 0.6205 62.05%
Glucocorticoid receptor binding + 0.5834 58.34%
Aromatase binding + 0.6869 68.69%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.6557 65.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9731 97.31%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.86% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.58% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.73% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.54% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.28% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.24% 97.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.00% 96.09%
CHEMBL5028 O14672 ADAM10 85.83% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.40% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.26% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.87% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.76% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.36% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.29% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.14% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.82% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 83.76% 83.82%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.64% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.37% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.18% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.85% 100.00%
CHEMBL233 P35372 Mu opioid receptor 82.60% 97.93%
CHEMBL221 P23219 Cyclooxygenase-1 81.91% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.82% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.94% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.66% 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.
There are no matching plants.

Cross-Links

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PubChem 16109769
LOTUS LTS0017572
wikiData Q105033323