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[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-6-hydroxy-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoate

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 56720dd2-da80-4bfa-967d-6cc96f7533b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-6-hydroxy-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O8/c1-31(2,41)15-8-9-20(29(40)43-30-28(39)27(38)24(36)19-42-30)21-12-17-35(7)23-10-11-25-32(3,4)26(37)14-16-33(25,5)22(23)13-18-34(21,35)6/h8,15,20-21,24-25,27-28,30,36,38-39,41H,9-14,16-19H2,1-7H3/b15-8+/t20-,21-,24-,25+,27+,28-,30+,33-,34-,35+/m1/s1
InChI Key BGFUPUXPMBXGKR-BICBMMJPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O8
Molecular Weight 602.80 g/mol
Exact Mass 602.38186868 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-6-hydroxy-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9076 90.76%
Caco-2 - 0.7727 77.27%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8770 87.70%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.7959 79.59%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6350 63.50%
BSEP inhibitior + 0.7600 76.00%
P-glycoprotein inhibitior + 0.7317 73.17%
P-glycoprotein substrate - 0.5601 56.01%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.8342 83.42%
CYP2C9 inhibition - 0.7880 78.80%
CYP2C19 inhibition - 0.9073 90.73%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.8491 84.91%
CYP2C8 inhibition + 0.7252 72.52%
CYP inhibitory promiscuity - 0.9289 92.89%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6859 68.59%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9306 93.06%
Skin irritation + 0.5573 55.73%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4038 40.38%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7266 72.66%
skin sensitisation - 0.9050 90.50%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7827 78.27%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.7387 73.87%
Androgen receptor binding + 0.7240 72.40%
Thyroid receptor binding + 0.5253 52.53%
Glucocorticoid receptor binding + 0.7645 76.45%
Aromatase binding + 0.6745 67.45%
PPAR gamma + 0.6158 61.58%
Honey bee toxicity - 0.6976 69.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9862 98.62%

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 95.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.66% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.20% 85.31%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.11% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.71% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.33% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.55% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.40% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.34% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.15% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.31% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.92% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.74% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.57% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.57% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.56% 91.19%
CHEMBL5028 O14672 ADAM10 83.29% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.15% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.73% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.55% 95.38%
CHEMBL1902 P62942 FK506-binding protein 1A 81.53% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.78% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.66% 86.92%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.47% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11342443
LOTUS LTS0154826
wikiData Q104935503