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(3R,5R)-5-[(2Z,6E,8R,10E)-12-(2,5-dimethoxy-3-methylphenyl)-8-hydroxy-6,10-dimethyldodeca-2,6,10-trien-2-yl]-2,2-dimethyloxolan-3-ol

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 6b3d3648-a009-4fff-94a5-1a5d4884bdb0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (3R,5R)-5-[(2Z,6E,8R,10E)-12-(2,5-dimethoxy-3-methylphenyl)-8-hydroxy-6,10-dimethyldodeca-2,6,10-trien-2-yl]-2,2-dimethyloxolan-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44O5/c1-19(10-9-11-21(3)26-18-27(31)29(5,6)34-26)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h11-12,14,16-17,24,26-27,30-31H,9-10,13,15,18H2,1-8H3/b19-14+,20-12+,21-11-/t24-,26+,27+/m0/s1
InChI Key JYCGRPWCBLRMRH-CFOQZECVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O5
Molecular Weight 472.70 g/mol
Exact Mass 472.31887450 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,5R)-5-[(2Z,6E,8R,10E)-12-(2,5-dimethoxy-3-methylphenyl)-8-hydroxy-6,10-dimethyldodeca-2,6,10-trien-2-yl]-2,2-dimethyloxolan-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 - 0.5807 58.07%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7358 73.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8827 88.27%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6564 65.64%
BSEP inhibitior + 0.8754 87.54%
P-glycoprotein inhibitior + 0.8011 80.11%
P-glycoprotein substrate + 0.5128 51.28%
CYP3A4 substrate + 0.6495 64.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3814 38.14%
CYP3A4 inhibition + 0.5145 51.45%
CYP2C9 inhibition - 0.6054 60.54%
CYP2C19 inhibition + 0.5623 56.23%
CYP2D6 inhibition - 0.8726 87.26%
CYP1A2 inhibition + 0.6221 62.21%
CYP2C8 inhibition + 0.5763 57.63%
CYP inhibitory promiscuity + 0.5476 54.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8728 87.28%
Carcinogenicity (trinary) Non-required 0.6038 60.38%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.6696 66.96%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7565 75.65%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7283 72.83%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8596 85.96%
Acute Oral Toxicity (c) III 0.3195 31.95%
Estrogen receptor binding + 0.7738 77.38%
Androgen receptor binding - 0.4887 48.87%
Thyroid receptor binding + 0.6041 60.41%
Glucocorticoid receptor binding + 0.7175 71.75%
Aromatase binding + 0.6486 64.86%
PPAR gamma + 0.7017 70.17%
Honey bee toxicity - 0.7253 72.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9791 97.91%

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 99.41% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.70% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.27% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.74% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.49% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.29% 96.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.45% 92.68%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.73% 89.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.64% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.26% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.40% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.03% 97.21%
CHEMBL4208 P20618 Proteasome component C5 85.70% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.07% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.78% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.38% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.33% 96.00%
CHEMBL2581 P07339 Cathepsin D 83.28% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.15% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 81.82% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.62% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.08% 95.50%

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 102091739
LOTUS LTS0062220
wikiData Q105136920