PlantaeDB Logo
Login Sign-up

[2-[[(1R,2S)-5-[(3E,7S,8R)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dienyl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate

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

Top
Internal ID 02e38a20-2e74-486f-802e-74d009666336
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [2-[[(1R,2S)-5-[(3E,7S,8R)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dienyl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O10S2/c1-25(2)11-8-22-36(7,38)33(37)19-14-26(3)12-9-20-34(5)21-10-13-31-30(34)17-15-27(4)35(31,6)24-28-23-29(45-47(39,40)41)16-18-32(28)46-48(42,43)44/h11-12,16,18,23,27,33,37-38H,8-10,13-15,17,19-22,24H2,1-7H3,(H,39,40,41)(H,42,43,44)/b26-12+/t27-,33-,34?,35+,36+/m0/s1
InChI Key DINPARNYUZZAFR-OPVXDKFXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H56O10S2
Molecular Weight 713.00 g/mol
Exact Mass 712.33149033 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.88
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2-[[(1R,2S)-5-[(3E,7S,8R)-7,8-dihydroxy-4,8,12-trimethyltrideca-3,11-dienyl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.8216 82.16%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5700 57.00%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9775 97.75%
P-glycoprotein inhibitior + 0.7975 79.75%
P-glycoprotein substrate + 0.6440 64.40%
CYP3A4 substrate + 0.7123 71.23%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.7773 77.73%
CYP3A4 inhibition - 0.7971 79.71%
CYP2C9 inhibition - 0.7548 75.48%
CYP2C19 inhibition - 0.6679 66.79%
CYP2D6 inhibition - 0.8650 86.50%
CYP1A2 inhibition - 0.7142 71.42%
CYP2C8 inhibition + 0.6001 60.01%
CYP inhibitory promiscuity - 0.6422 64.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.6407 64.07%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7392 73.92%
Skin corrosion - 0.8691 86.91%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3723 37.23%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5476 54.76%
skin sensitisation - 0.7908 79.08%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8343 83.43%
Acute Oral Toxicity (c) III 0.6067 60.67%
Estrogen receptor binding + 0.7859 78.59%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.5450 54.50%
Glucocorticoid receptor binding + 0.7730 77.30%
Aromatase binding + 0.7050 70.50%
PPAR gamma + 0.6355 63.55%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 98.73% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.66% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.40% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.49% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.43% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.70% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.66% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.61% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.53% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.44% 96.00%
CHEMBL240 Q12809 HERG 87.74% 89.76%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.79% 90.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.75% 99.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.46% 92.94%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.31% 95.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.84% 93.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.78% 96.12%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.42% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.33% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.65% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.17% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 81.36% 93.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.97% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.79% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.71% 100.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.43% 91.43%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.38% 85.31%
CHEMBL1902 P62942 FK506-binding protein 1A 80.36% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 10372935
LOTUS LTS0138226
wikiData Q104981515