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2-[(1R,2S,5R,7S,8R,11R,12S,15S,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-enyl)-6-oxahexacyclo[13.11.0.02,12.05,11.016,24.018,23]hexacosa-18,20,22-trien-22-yl]-2-hydroxyacetic acid

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 7cc2f8ce-b293-400f-932c-ca75483b43e7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2-[(1R,2S,5R,7S,8R,11R,12S,15S,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-enyl)-6-oxahexacyclo[13.11.0.02,12.05,11.016,24.018,23]hexacosa-18,20,22-trien-22-yl]-2-hydroxyacetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56O6/c1-22(2)9-8-16-38(7)29(40)14-19-36(5)27-12-17-35(4)26(34(27,3)20-15-30(36)44-38)13-18-37(6)28(35)21-24-25(39)11-10-23(31(24)37)32(41)33(42)43/h9-11,26-30,32,39-41H,8,12-21H2,1-7H3,(H,42,43)/t26-,27-,28-,29+,30+,32?,34-,35-,36+,37-,38-/m0/s1
InChI Key FBLYCCJBRDRNRM-NMZYOYMDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56O6
Molecular Weight 608.80 g/mol
Exact Mass 608.40768950 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 8.40

Synonyms

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InChI=1/C38H56O6/c1-22(2)9-8-16-38(7)29(40)14-19-36(5)27-12-17-35(4)26(34(27,3)20-15-30(36)44-38)13-18-37(6)28(35)21-24-25(39)11-10-23(31(24)37)32(41)33(42)43/h9-11,26-30,32,39-41H,8,12-21H2,1-7H3,(H,42,43)/t26-,27-,28-,29+,30+,32?,34-,35-,36+,37-,38-/m0

2D Structure

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2D Structure of 2-[(1R,2S,5R,7S,8R,11R,12S,15S,16S,24S)-8,19-dihydroxy-2,7,11,15,24-pentamethyl-7-(4-methylpent-3-enyl)-6-oxahexacyclo[13.11.0.02,12.05,11.016,24.018,23]hexacosa-18,20,22-trien-22-yl]-2-hydroxyacetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.47% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.99% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.89% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.83% 93.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.63% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.06% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.14% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.83% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.44% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.20% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.73% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.91% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.11% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 82.11% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.44% 94.08%
CHEMBL5028 O14672 ADAM10 81.27% 97.50%
CHEMBL236 P41143 Delta opioid receptor 80.59% 99.35%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.41% 94.62%

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 10627534
LOTUS LTS0184614
wikiData Q104992713