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(2,4,5-trihydroxyoxan-3-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 0e9667d1-2e22-4c12-8fce-fd123b905076
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2,4,5-trihydroxyoxan-3-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(41)46-30-29(40)26(39)20-44-32(30)42/h9,16,22-23,26-30,32,39-40,42-43H,10-15,17-20H2,1-8H3
InChI Key NKFZRENLPHOVJX-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 (2,4,5-trihydroxyoxan-3-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 - 0.8300 83.00%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8770 87.70%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior - 0.3312 33.12%
OATP1B3 inhibitior + 0.8670 86.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6350 63.50%
BSEP inhibitior + 0.7076 70.76%
P-glycoprotein inhibitior + 0.7809 78.09%
P-glycoprotein substrate + 0.5225 52.25%
CYP3A4 substrate + 0.7311 73.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8788 87.88%
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 + 0.7387 73.87%
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 - 0.9218 92.18%
Skin irritation + 0.5573 55.73%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3731 37.31%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6766 67.66%
skin sensitisation - 0.9050 90.50%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8263 82.63%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.7267 72.67%
Androgen receptor binding + 0.7444 74.44%
Thyroid receptor binding - 0.5236 52.36%
Glucocorticoid receptor binding + 0.7468 74.68%
Aromatase binding + 0.6929 69.29%
PPAR gamma + 0.6459 64.59%
Honey bee toxicity - 0.6640 66.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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 97.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.53% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.63% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.33% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.08% 97.28%
CHEMBL226 P30542 Adenosine A1 receptor 88.80% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.60% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.22% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.06% 100.00%
CHEMBL5028 O14672 ADAM10 86.99% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.32% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.04% 85.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.46% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.32% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.09% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.06% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.05% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.98% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.89% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.68% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.51% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.44% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.23% 97.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.00% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.78% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.67% 98.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.43% 95.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.38% 92.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.19% 89.50%

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 162915524
LOTUS LTS0274222
wikiData Q104172586