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Eucalyptal A

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 85de3234-4bb3-4f9c-be9a-80313d3a88c0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde
SMILES (Canonical) CC(C)CC1C2=C(C(=C(C(=C2OC3C1(CCC4(C3C(CCC4=C)C(=C)C)O)C)C=O)O)C=O)O
SMILES (Isomeric) CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(=C)C)O)C)C=O)O)C=O)O
InChI InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,17,20,22,26,31-33H,3,5,7-11H2,1-2,4,6H3/t17-,20+,22-,26-,27+,28+/m0/s1
InChI Key HJUVXYVQIXPSJI-ICRWQPCKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H36O6
Molecular Weight 468.60 g/mol
Exact Mass 468.25118886 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.30
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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CHEBI:65869
Q27134362
(1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-(prop-1-en-2-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9,11-dicarbaldehyde
(1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-prop-1-en-2-yl-1,2,3,5,6,7,12a,12b-octahydronaphtho[1,2-b]chromene-9,11-dicarbaldehyde

2D Structure

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2D Structure of Eucalyptal A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9799 97.99%
Caco-2 - 0.6784 67.84%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7092 70.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7954 79.54%
OATP1B3 inhibitior + 0.8537 85.37%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7482 74.82%
P-glycoprotein inhibitior + 0.5932 59.32%
P-glycoprotein substrate + 0.5284 52.84%
CYP3A4 substrate + 0.6620 66.20%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.8097 80.97%
CYP3A4 inhibition + 0.6398 63.98%
CYP2C9 inhibition - 0.6599 65.99%
CYP2C19 inhibition - 0.5852 58.52%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition + 0.6095 60.95%
CYP2C8 inhibition + 0.5341 53.41%
CYP inhibitory promiscuity - 0.7476 74.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7510 75.10%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8391 83.91%
Skin irritation - 0.6481 64.81%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8218 82.18%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5664 56.64%
skin sensitisation - 0.7567 75.67%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7341 73.41%
Acute Oral Toxicity (c) III 0.3980 39.80%
Estrogen receptor binding + 0.6794 67.94%
Androgen receptor binding + 0.7736 77.36%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8475 84.75%
Aromatase binding + 0.7250 72.50%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.7939 79.39%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.69% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.60% 98.95%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 92.44% 98.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.60% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.28% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.05% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.93% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.75% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.66% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.57% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.32% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.18% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.43% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.41% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.05% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 83.48% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.25% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.25% 96.90%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.65% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.21% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.86% 83.10%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.65% 85.11%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.69% 95.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.13% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.06% 97.09%

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.
Eucalyptus globulus

Cross-Links

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PubChem 24755349
LOTUS LTS0203733
wikiData Q27134362