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Eucalyptal C

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 f1dc874d-e25c-4ea7-b741-9111e2b21af5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-propan-2-ylidene-3,5,6,7,12a,12b-hexahydro-2H-naphtho[1,2-b]chromene-9,11-dicarbaldehyde
SMILES (Canonical) CC(C)CC1C2=C(C(=C(C(=C2OC3C1(CCC4(C3C(=C(C)C)CCC4=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]3C(=C(C)C)CCC4=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/h12-14,20,22,26,31-33H,5,7-11H2,1-4,6H3/t20-,22+,26+,27-,28-/m1/s1
InChI Key LLCSUGKJCVVJBS-LQEBHLGXSA-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 5.20
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEBI:65871
Q27134364
(4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-(propan-2-ylidene)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9,11-dicarbaldehyde
(4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-propan-2-ylidene-3,5,6,7,12a,12b-hexahydro-2H-naphtho[1,2-b]chromene-9,11-dicarbaldehyde

2D Structure

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2D Structure of Eucalyptal C

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 - 0.6070 60.70%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7092 70.92%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.7908 79.08%
OATP1B3 inhibitior + 0.8537 85.37%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8730 87.30%
P-glycoprotein inhibitior + 0.6543 65.43%
P-glycoprotein substrate - 0.5153 51.53%
CYP3A4 substrate + 0.6608 66.08%
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 + 0.4444 44.44%
CYP inhibitory promiscuity - 0.7476 74.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7510 75.10%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8041 80.41%
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 + 0.8214 82.14%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5429 54.29%
skin sensitisation - 0.7567 75.67%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8069 80.69%
Acute Oral Toxicity (c) III 0.3980 39.80%
Estrogen receptor binding + 0.6962 69.62%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding + 0.5368 53.68%
Glucocorticoid receptor binding + 0.8461 84.61%
Aromatase binding + 0.7338 73.38%
PPAR gamma + 0.6962 69.62%
Honey bee toxicity - 0.8064 80.64%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.22% 95.56%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 93.86% 98.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.40% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.38% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.35% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.75% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.16% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.38% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.19% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.69% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.34% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.59% 93.40%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.33% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.99% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.92% 98.59%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.87% 89.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.75% 95.38%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.64% 95.34%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.58% 83.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.30% 93.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.08% 97.47%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.06% 85.11%

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 24755350
LOTUS LTS0059723
wikiData Q27134364