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3-[(2S)-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]pentanoyl]-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 18c33bb1-e2b8-4abc-8df7-4109b10a0bd0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[(2S)-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H36O9/c1-6-8-13(17-10-18(27)25(24(31)33-17)19(7-2)34-25)20(28)14-9-15(23(32-5)12(3)4)22(30)16(11-26)21(14)29/h9,11-13,17-19,23-24,27,29-31H,6-8,10H2,1-5H3/t13-,17+,18+,19-,23-,24+,25-/m0/s1
InChI Key QWWYZZMBZOTNDB-XIOCDIEHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O9
Molecular Weight 480.50 g/mol
Exact Mass 480.23593272 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.87
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-[(2S)-2-[(2S,3S,4R,6R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]pentanoyl]-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 + 0.7725 77.25%
Caco-2 - 0.7493 74.93%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7397 73.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8177 81.77%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6627 66.27%
P-glycoprotein inhibitior - 0.5343 53.43%
P-glycoprotein substrate + 0.6033 60.33%
CYP3A4 substrate + 0.6491 64.91%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8109 81.09%
CYP2C19 inhibition - 0.8277 82.77%
CYP2D6 inhibition - 0.8731 87.31%
CYP1A2 inhibition - 0.8146 81.46%
CYP2C8 inhibition + 0.5111 51.11%
CYP inhibitory promiscuity - 0.9260 92.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9292 92.92%
Skin irritation - 0.7731 77.31%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis + 0.5663 56.63%
Human Ether-a-go-go-Related Gene inhibition - 0.6163 61.63%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5698 56.98%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7312 73.12%
Acute Oral Toxicity (c) III 0.5315 53.15%
Estrogen receptor binding + 0.7692 76.92%
Androgen receptor binding + 0.6877 68.77%
Thyroid receptor binding + 0.5354 53.54%
Glucocorticoid receptor binding + 0.7906 79.06%
Aromatase binding + 0.7240 72.40%
PPAR gamma + 0.6526 65.26%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9540 95.40%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.16% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.20% 90.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.83% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.90% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.79% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.73% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.00% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.41% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.82% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.41% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.77% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.33% 96.90%
CHEMBL221 P23219 Cyclooxygenase-1 82.76% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.00% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.98% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.65% 94.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.31% 80.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.04% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.03% 100.00%

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 10435283
LOTUS LTS0199899
wikiData Q105229447