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(2E,6E,10E,12R,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

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 33695089-91dd-48d9-961e-a265a6e39701
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2E,6E,10E,12R,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O8/c1-23(11-9-13-26(4)21-36)10-8-12-25(3)20-27(37)16-14-24(2)15-17-29-34(5,6)30(18-19-35(29,7)41)43-33-32(40)31(39)28(38)22-42-33/h10,13-14,20-21,27-33,37-41H,8-9,11-12,15-19,22H2,1-7H3/b23-10+,24-14+,25-20+,26-13+/t27-,28-,29+,30+,31+,32-,33+,35+/m1/s1
InChI Key XGRHDCURGCZZNS-PRDZDZKNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O8
Molecular Weight 606.80 g/mol
Exact Mass 606.41316880 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,6E,10E,12R,14E)-12-hydroxy-17-[(1S,3S,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7428 74.28%
Caco-2 - 0.8313 83.13%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8970 89.70%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.8170 81.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6318 63.18%
BSEP inhibitior + 0.9624 96.24%
P-glycoprotein inhibitior + 0.7082 70.82%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7162 71.62%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8728 87.28%
CYP3A4 inhibition - 0.9120 91.20%
CYP2C9 inhibition - 0.7687 76.87%
CYP2C19 inhibition - 0.7862 78.62%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8424 84.24%
CYP2C8 inhibition + 0.5849 58.49%
CYP inhibitory promiscuity - 0.9313 93.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7168 71.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9245 92.45%
Skin irritation - 0.6294 62.94%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6477 64.77%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7796 77.96%
skin sensitisation - 0.8258 82.58%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8069 80.69%
Acute Oral Toxicity (c) III 0.6392 63.92%
Estrogen receptor binding + 0.7314 73.14%
Androgen receptor binding - 0.4911 49.11%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6237 62.37%
Aromatase binding + 0.5707 57.07%
PPAR gamma + 0.6766 67.66%
Honey bee toxicity - 0.6557 65.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9718 97.18%

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 98.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.09% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.30% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.78% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 87.65% 95.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.35% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.92% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.89% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.00% 97.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.61% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.00% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.47% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.30% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.23% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.16% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.82% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.71% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.49% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.46% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.33% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.33% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.47% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.42% 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 162938493
LOTUS LTS0196754
wikiData Q105327773