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15-hydroxy-5'-O-methylmelledonal

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 9acd5b32-1d64-40e9-af1d-8086037fe008
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues
IUPAC Name [(2R,2aS,4aR,6S,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3/t16-,18-,19-,21+,22-,23+,24+/m1/s1
InChI Key GEZFFZYSQRTAPC-GGZHTDBESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H30O9
Molecular Weight 462.50 g/mol
Exact Mass 462.18898253 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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((2R,2aS,4aR,6S,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta(e)inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
[(2R,2aS,4aR,6S,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
RefChem:78800
CHEBI:189385
[(2R,2aS,4aR,6S,7R,7aS,7bR)-3-ormyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate

2D Structure

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2D Structure of 15-hydroxy-5'-O-methylmelledonal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9780 97.80%
Caco-2 - 0.6660 66.60%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6368 63.68%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.8863 88.63%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8736 87.36%
P-glycoprotein inhibitior - 0.4615 46.15%
P-glycoprotein substrate + 0.5118 51.18%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.7697 76.97%
CYP2C9 inhibition - 0.6926 69.26%
CYP2C19 inhibition - 0.7576 75.76%
CYP2D6 inhibition - 0.9143 91.43%
CYP1A2 inhibition - 0.5261 52.61%
CYP2C8 inhibition + 0.7747 77.47%
CYP inhibitory promiscuity - 0.7580 75.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6563 65.63%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7153 71.53%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3839 38.39%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5955 59.55%
skin sensitisation - 0.8133 81.33%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6314 63.14%
Acute Oral Toxicity (c) III 0.4736 47.36%
Estrogen receptor binding + 0.8112 81.12%
Androgen receptor binding + 0.7217 72.17%
Thyroid receptor binding + 0.7255 72.55%
Glucocorticoid receptor binding + 0.7350 73.50%
Aromatase binding + 0.7854 78.54%
PPAR gamma + 0.6225 62.25%
Honey bee toxicity - 0.8215 82.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9845 98.45%

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 98.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.63% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.50% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.51% 94.45%
CHEMBL4208 P20618 Proteasome component C5 91.43% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.23% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.19% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 87.60% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.87% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.67% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.66% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.49% 95.50%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 84.60% 98.11%
CHEMBL3194 P02766 Transthyretin 84.60% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.39% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.63% 94.00%
CHEMBL2581 P07339 Cathepsin D 83.13% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.98% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.70% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.34% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.24% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.01% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.91% 95.89%

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 139587955
LOTUS LTS0078042
wikiData Q105007427