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3-[(2R)-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]-4-methylpentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde

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 5fe282f0-5744-48cc-8afd-fb6668e0593e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[(2R)-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]-4-methylpentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H38O9/c1-7-20-26(35-20)19(28)10-18(34-25(26)32)14(8-12(2)3)21(29)15-9-16(24(33-6)13(4)5)23(31)17(11-27)22(15)30/h9,11-14,18-20,24-25,28,30-32H,7-8,10H2,1-6H3/t14-,18-,19-,20+,24+,25-,26+/m1/s1
InChI Key BBNGNPNFMQLQLU-GUEMZJBUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O9
Molecular Weight 494.60 g/mol
Exact Mass 494.25158279 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2R)-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]-4-methylpentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8108 81.08%
Caco-2 - 0.7682 76.82%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6603 66.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8097 80.97%
OATP1B3 inhibitior + 0.8888 88.88%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6063 60.63%
P-glycoprotein inhibitior - 0.5177 51.77%
P-glycoprotein substrate + 0.6714 67.14%
CYP3A4 substrate + 0.6521 65.21%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition + 0.5641 56.41%
CYP2C9 inhibition - 0.8174 81.74%
CYP2C19 inhibition - 0.8187 81.87%
CYP2D6 inhibition - 0.8532 85.32%
CYP1A2 inhibition - 0.8148 81.48%
CYP2C8 inhibition + 0.5879 58.79%
CYP inhibitory promiscuity - 0.9185 91.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9210 92.10%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7479 74.79%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.6306 63.06%
skin sensitisation - 0.8315 83.15%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7774 77.74%
Acute Oral Toxicity (c) III 0.5317 53.17%
Estrogen receptor binding + 0.7863 78.63%
Androgen receptor binding + 0.7053 70.53%
Thyroid receptor binding + 0.5553 55.53%
Glucocorticoid receptor binding + 0.7745 77.45%
Aromatase binding + 0.7374 73.74%
PPAR gamma + 0.6523 65.23%
Honey bee toxicity - 0.7015 70.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9676 96.76%

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 98.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.39% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.60% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 91.74% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 91.57% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.23% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.95% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.55% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 86.10% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.50% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.97% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.76% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.50% 89.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.12% 98.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.36% 85.14%
CHEMBL5028 O14672 ADAM10 80.97% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.78% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.69% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.60% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.47% 85.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.17% 92.88%

Plants that contains it

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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

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PubChem 163029014
LOTUS LTS0052778
wikiData Q105100445