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14-Acetoxy-15-hydroxyirpexan

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 4055555c-147f-4332-aac5-d3d8e7151b8e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(6E,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
SMILES (Canonical) CC(=CCCC(=CCCC(C)(C(CCC(C(C)(CCC=C(C)CCC=C(C)C)O)OC(=O)C)OC1C(C(C(C(O1)CO)O)O)O)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CCC(C)(C(CCC(C(C)(CC/C=C(\C)/CCC=C(C)C)O)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)/C)C
InChI InChI=1S/C38H66O10/c1-25(2)14-10-16-27(5)18-12-22-37(8,44)31(46-29(7)40)20-21-32(48-36-35(43)34(42)33(41)30(24-39)47-36)38(9,45)23-13-19-28(6)17-11-15-26(3)4/h14-15,18-19,30-36,39,41-45H,10-13,16-17,20-24H2,1-9H3/b27-18+,28-19+/t30-,31?,32?,33-,34+,35+,36+,37?,38?/m1/s1
InChI Key IULXNECTRWHKDM-FHSNOABGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H66O10
Molecular Weight 682.90 g/mol
Exact Mass 682.46559830 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.33
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 21

Synonyms

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[(6E,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
((6E,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytetracosa-2,6,18,22-tetraen-11-yl) acetate
(6E,18E)-10,15-Dihydroxy-2,6,10,15,19,23-hexamethyl-14-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)tetracosa-2,6,18,22-tetraen-11-yl acetic acid
(6E,18E)-10,15-Dihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,6,18,22-tetraen-11-yl acetic acid
RefChem:78584
313354-31-3
CHEBI:210806

2D Structure

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2D Structure of 14-Acetoxy-15-hydroxyirpexan

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6701 67.01%
Caco-2 - 0.8393 83.93%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8936 89.36%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior + 0.8119 81.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5568 55.68%
BSEP inhibitior + 0.9111 91.11%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate - 0.7888 78.88%
CYP3A4 substrate + 0.6410 64.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.8696 86.96%
CYP2C9 inhibition - 0.7480 74.80%
CYP2C19 inhibition - 0.8082 80.82%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition - 0.8164 81.64%
CYP2C8 inhibition - 0.7005 70.05%
CYP inhibitory promiscuity - 0.9541 95.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7154 71.54%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.6600 66.00%
Skin corrosion - 0.9626 96.26%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6774 67.74%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6016 60.16%
skin sensitisation - 0.8212 82.12%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6854 68.54%
Acute Oral Toxicity (c) III 0.6593 65.93%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding - 0.5109 51.09%
Thyroid receptor binding + 0.5187 51.87%
Glucocorticoid receptor binding + 0.6720 67.20%
Aromatase binding + 0.6751 67.51%
PPAR gamma + 0.7033 70.33%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9067 90.67%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.25% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.83% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.79% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.61% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.52% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.24% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.66% 89.34%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.32% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.67% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.78% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.54% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.42% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.39% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.81% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.75% 92.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.59% 97.21%

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 10394820
LOTUS LTS0115572
wikiData Q77520309