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Illudadiene 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 fc7091bc-8b0f-4281-9dce-ad7972fbb429
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
IUPAC Name (3aS,4S)-2,2,4,6-tetramethylspiro[3H-indene-5,1'-cyclopropane]-3a,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H22O2/c1-10-7-11-8-12(2,3)9-15(11,17)13(4,16)14(10)5-6-14/h7-8,16-17H,5-6,9H2,1-4H3/t13-,15-/m0/s1
InChI Key QBVVHCHYSZWSDG-ZFWWWQNUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O2
Molecular Weight 234.33 g/mol
Exact Mass 234.161979940 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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CHEMBL3739913

2D Structure

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2D Structure of Illudadiene A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.8566 85.66%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5786 57.86%
OATP2B1 inhibitior - 0.8528 85.28%
OATP1B1 inhibitior + 0.9348 93.48%
OATP1B3 inhibitior + 0.9692 96.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8971 89.71%
P-glycoprotein inhibitior - 0.9667 96.67%
P-glycoprotein substrate - 0.8613 86.13%
CYP3A4 substrate - 0.5154 51.54%
CYP2C9 substrate + 0.5918 59.18%
CYP2D6 substrate - 0.7933 79.33%
CYP3A4 inhibition - 0.8805 88.05%
CYP2C9 inhibition - 0.8198 81.98%
CYP2C19 inhibition - 0.6985 69.85%
CYP2D6 inhibition - 0.9027 90.27%
CYP1A2 inhibition - 0.7421 74.21%
CYP2C8 inhibition - 0.9017 90.17%
CYP inhibitory promiscuity - 0.7707 77.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9823 98.23%
Eye irritation + 0.7401 74.01%
Skin irritation + 0.5120 51.20%
Skin corrosion - 0.8975 89.75%
Ames mutagenesis + 0.5146 51.46%
Human Ether-a-go-go-Related Gene inhibition - 0.5463 54.63%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.6794 67.94%
skin sensitisation + 0.5066 50.66%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4948 49.48%
Acute Oral Toxicity (c) III 0.6333 63.33%
Estrogen receptor binding - 0.7338 73.38%
Androgen receptor binding + 0.7405 74.05%
Thyroid receptor binding - 0.5963 59.63%
Glucocorticoid receptor binding - 0.6185 61.85%
Aromatase binding - 0.7180 71.80%
PPAR gamma - 0.7675 76.75%
Honey bee toxicity - 0.9567 95.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9355 93.55%

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 92.11% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.46% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.74% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.07% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.06% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.08% 100.00%

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 127038500
LOTUS LTS0172294
wikiData Q77505243