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2-[1-[3-(4,8-Dimethylnona-3,7-dienyl)-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 23caed1b-2e60-45db-a322-c568b9e2e2be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[1-[3-(4,8-dimethylnona-3,7-dienyl)-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H62O8/c1-24(2)13-9-15-26(5)17-11-21-35(7,41)29(43-34-33(40)32(39)31(38)28(23-37)42-34)19-20-30-36(8,44-30)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-41H,9-12,15-16,19-23H2,1-8H3
InChI Key QBDCMLASZXKWQJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O8
Molecular Weight 622.90 g/mol
Exact Mass 622.44446893 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.81
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[1-[3-(4,8-Dimethylnona-3,7-dienyl)-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4798 47.98%
Caco-2 - 0.8265 82.65%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8024 80.24%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.8673 86.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8204 82.04%
P-glycoprotein inhibitior + 0.6846 68.46%
P-glycoprotein substrate - 0.6480 64.80%
CYP3A4 substrate + 0.6796 67.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8524 85.24%
CYP3A4 inhibition - 0.8835 88.35%
CYP2C9 inhibition - 0.7406 74.06%
CYP2C19 inhibition - 0.8318 83.18%
CYP2D6 inhibition - 0.9282 92.82%
CYP1A2 inhibition - 0.8427 84.27%
CYP2C8 inhibition - 0.5618 56.18%
CYP inhibitory promiscuity - 0.9537 95.37%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6738 67.38%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.6859 68.59%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6709 67.09%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6165 61.65%
skin sensitisation - 0.8112 81.12%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.4806 48.06%
Acute Oral Toxicity (c) III 0.6384 63.84%
Estrogen receptor binding + 0.7536 75.36%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.4913 49.13%
Glucocorticoid receptor binding + 0.5760 57.60%
Aromatase binding + 0.6383 63.83%
PPAR gamma + 0.6891 68.91%
Honey bee toxicity - 0.6655 66.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8534 85.34%

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 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.13% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 95.59% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.96% 96.61%
CHEMBL2581 P07339 Cathepsin D 92.27% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.47% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.65% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.40% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.01% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.72% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.26% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.86% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.66% 91.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.01% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.91% 92.08%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.60% 92.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.79% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.58% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.24% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.10% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.70% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.55% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.32% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.08% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.99% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.34% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.32% 100.00%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 80.26% 93.85%

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 85143230
LOTUS LTS0238681
wikiData Q104195650