PlantaeDB Logo
Login Sign-up

29-[3-(5-Hydroxy-3-methylpent-3-enyl)-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol

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 b2f55d86-ef21-4291-a665-e03b249a0120
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids
IUPAC Name 29-[3-(5-hydroxy-3-methylpent-3-enyl)-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H84O8/c1-35(17-11-18-36(2)20-13-32-45(10)39(53-45)22-21-37(3)24-34-46)19-12-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)33-23-38(47)40(4,5)48/h17,20,24,38-39,46-52H,11-16,18-19,21-23,25-34H2,1-10H3
InChI Key RLGZBWXMGCBJNG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H84O8
Molecular Weight 753.10 g/mol
Exact Mass 752.61661963 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 8.91
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 29-[3-(5-Hydroxy-3-methylpent-3-enyl)-2-methyloxiran-2-yl]-2,6,10,14,18,22,26-heptamethylnonacosa-22,26-diene-2,3,6,10,14,18-hexol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9050 90.50%
Caco-2 - 0.8417 84.17%
Blood Brain Barrier + 0.7385 73.85%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6602 66.02%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8652 86.52%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5291 52.91%
BSEP inhibitior + 0.8423 84.23%
P-glycoprotein inhibitior + 0.7223 72.23%
P-glycoprotein substrate - 0.5083 50.83%
CYP3A4 substrate + 0.6588 65.88%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.7935 79.35%
CYP3A4 inhibition - 0.5623 56.23%
CYP2C9 inhibition - 0.7195 71.95%
CYP2C19 inhibition - 0.7559 75.59%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.7815 78.15%
CYP2C8 inhibition - 0.5912 59.12%
CYP inhibitory promiscuity - 0.8990 89.90%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9767 97.67%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.6717 67.17%
Skin corrosion - 0.9562 95.62%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3994 39.94%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.5995 59.95%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7116 71.16%
Acute Oral Toxicity (c) III 0.5899 58.99%
Estrogen receptor binding + 0.7265 72.65%
Androgen receptor binding + 0.5435 54.35%
Thyroid receptor binding + 0.5475 54.75%
Glucocorticoid receptor binding + 0.6336 63.36%
Aromatase binding + 0.6172 61.72%
PPAR gamma + 0.6710 67.10%
Honey bee toxicity - 0.8066 80.66%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8504 85.04%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.01% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.02% 98.05%
CHEMBL2039 P27338 Monoamine oxidase B 92.40% 92.51%
CHEMBL2581 P07339 Cathepsin D 92.21% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.78% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.69% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.57% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.48% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.97% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.78% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 86.42% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.38% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.25% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.15% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.01% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.64% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.44% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.39% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.64% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 84.17% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.27% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.23% 96.90%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.36% 87.16%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.08% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.30% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.81% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.19% 98.33%

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 85286733
LOTUS LTS0239368
wikiData Q104196717