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Illudol

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 b426d421-5dee-4ebe-af3b-2fe0df4191e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
IUPAC Name (1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-13,16-18H,4-7H2,1-3H3/t8-,11+,12-,13-,15+/m1/s1
InChI Key UJMSEIFAJPZTAL-MPAKNLCJSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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G0RQ2R967C
UNII-G0RQ2R967C
16981-75-2
(1R,4R,4aR,7aS,7bR)-2,4,4a,5,6,7,7a,7b-Octahydro-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut(E)indene-1,4-diol
1H-Cyclobut(E)indene-1,4-diol, 2,4,4a,5,6,7,7a,7b-octahydro-3-(hydroxymethyl)-6,6,7b-trimethyl-, (1R,4R,4aR,7aS,7bR)-
1H-CYCLOBUT(E)INDENE-1,4-DIOL, 2,4,4A,5,6,7,7A,7B-OCTAHYDRO-3-(HYDROXYMETHYL)-6,6,7B-TRIMETHYL-, (1R-(1.ALPHA.,4.ALPHA.,4A.BETA.,7A.BETA.,7B.ALPHA.))-
1H-Cyclobut(E)indene-1,4-diol, 2,4,4a,5,6,7,7a,7b-octahydro-3-(hydroxymethyl)-6,6,7b-trimethyl-, (1R-(1alpha,4alpha,4abeta,7abeta,7balpha))-
(1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta(e)indene-1,4-diol
(1R,4R,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
RefChem:147887
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Illudol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.5920 59.20%
Blood Brain Barrier + 0.7135 71.35%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5253 52.53%
OATP2B1 inhibitior - 0.8511 85.11%
OATP1B1 inhibitior + 0.9144 91.44%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7909 79.09%
BSEP inhibitior - 0.8860 88.60%
P-glycoprotein inhibitior - 0.9302 93.02%
P-glycoprotein substrate - 0.7890 78.90%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.8384 83.84%
CYP2C9 inhibition - 0.8245 82.45%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.9305 93.05%
CYP1A2 inhibition - 0.8570 85.70%
CYP2C8 inhibition - 0.8768 87.68%
CYP inhibitory promiscuity - 0.7402 74.02%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5907 59.07%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.5140 51.40%
Skin irritation - 0.6557 65.57%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.6232 62.32%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7657 76.57%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6231 62.31%
Acute Oral Toxicity (c) III 0.5655 56.55%
Estrogen receptor binding - 0.5758 57.58%
Androgen receptor binding - 0.5547 55.47%
Thyroid receptor binding + 0.6122 61.22%
Glucocorticoid receptor binding - 0.5157 51.57%
Aromatase binding - 0.6193 61.93%
PPAR gamma - 0.7273 72.73%
Honey bee toxicity - 0.8611 86.11%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9643 96.43%

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 97.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.55% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.24% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.52% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.99% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.66% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 85.94% 90.17%
CHEMBL2581 P07339 Cathepsin D 84.83% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 82.27% 97.79%

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 71770218
LOTUS LTS0158960
wikiData Q27278493