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Judeol

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 1134b0ae-2d1a-4d84-81e1-16a9fa67b2d6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues
IUPAC Name [(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoate
SMILES (Canonical) CC1=CC(=C(C(=C1C(=O)OC2CC3(C2=C(C(C4C3CC(C4)(C)C)O)CO)C)O)O)O
SMILES (Isomeric) CC1=CC(=C(C(=C1C(=O)O[C@@H]2C[C@]3(C2=C([C@H]([C@H]4[C@@H]3CC(C4)(C)C)O)CO)C)O)O)O
InChI InChI=1S/C23H30O7/c1-10-5-14(25)19(27)20(28)16(10)21(29)30-15-8-23(4)13-7-22(2,3)6-11(13)18(26)12(9-24)17(15)23/h5,11,13,15,18,24-28H,6-9H2,1-4H3/t11-,13+,15-,18+,23-/m1/s1
InChI Key PTVABGVMGJFKGM-GHEGTYFOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C23H30O7
Molecular Weight 418.50 g/mol
Exact Mass 418.19915329 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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96571-13-0
(2r,4s,4ar,7as,7br)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate
[(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoate
DTXSID90242331
CHEBI:175344
N4C387QS47
AKOS040752203
958789-42-9
Benzoic acid, 2,3,4-trihydroxy-6-methyl-, (2R,4S,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
Benzoic acid, 2,4,?-trihydroxy-6-methyl-, (2R,4S,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Judeol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 - 0.5401 54.01%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8569 85.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.7935 79.35%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6993 69.93%
P-glycoprotein inhibitior - 0.6410 64.10%
P-glycoprotein substrate - 0.7037 70.37%
CYP3A4 substrate + 0.6369 63.69%
CYP2C9 substrate - 0.6056 60.56%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition - 0.8202 82.02%
CYP2C9 inhibition - 0.6616 66.16%
CYP2C19 inhibition - 0.6685 66.85%
CYP2D6 inhibition - 0.8980 89.80%
CYP1A2 inhibition + 0.5697 56.97%
CYP2C8 inhibition + 0.6220 62.20%
CYP inhibitory promiscuity - 0.6960 69.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6527 65.27%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.6936 69.36%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.5732 57.32%
Human Ether-a-go-go-Related Gene inhibition - 0.4512 45.12%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8287 82.87%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6255 62.55%
Acute Oral Toxicity (c) III 0.5783 57.83%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.7130 71.30%
Thyroid receptor binding + 0.6352 63.52%
Glucocorticoid receptor binding + 0.8204 82.04%
Aromatase binding + 0.7709 77.09%
PPAR gamma + 0.6121 61.21%
Honey bee toxicity - 0.8638 86.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.22% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.28% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.73% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.71% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.65% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.59% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.50% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.78% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 81.26% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.93% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.45% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 80.35% 93.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.32% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.18% 86.33%

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 185438
LOTUS LTS0117948
wikiData Q76084547