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(3,4,5-trihydroxyoxan-2-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylhept-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 dac784d2-1580-41e8-9867-acdd35c36095
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3,4,5-trihydroxyoxan-2-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylhept-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(42)46-32-30(41)29(40)26(39)20-44-32/h9,16,22-23,26-30,32,39-41,43H,10-15,17-20H2,1-8H3
InChI Key SZJHDEBBAHZWAS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O9
Molecular Weight 646.80 g/mol
Exact Mass 646.40808342 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4,5-trihydroxyoxan-2-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylhept-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 - 0.8320 83.20%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8770 87.70%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior - 0.3228 32.28%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6350 63.50%
BSEP inhibitior + 0.7902 79.02%
P-glycoprotein inhibitior + 0.7758 77.58%
P-glycoprotein substrate - 0.5301 53.01%
CYP3A4 substrate + 0.7303 73.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
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 + 0.7482 74.82%
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 - 0.9214 92.14%
Skin irritation + 0.5573 55.73%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4261 42.61%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7516 75.16%
skin sensitisation - 0.9050 90.50%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7341 73.41%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.6988 69.88%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7443 74.43%
Aromatase binding + 0.6977 69.77%
PPAR gamma + 0.6537 65.37%
Honey bee toxicity - 0.6384 63.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.49% 85.31%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.97% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.62% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.83% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.52% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.06% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.94% 94.45%
CHEMBL5028 O14672 ADAM10 85.81% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.63% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 85.62% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.19% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.85% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.72% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.68% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.03% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.92% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.50% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.26% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.25% 94.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.09% 95.17%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.89% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.78% 91.19%
CHEMBL259 P32245 Melanocortin receptor 4 82.63% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.18% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.12% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.02% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.08% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 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!
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There are no matching plants.

Cross-Links

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PubChem 85419205
LOTUS LTS0113143
wikiData Q105264156