Illudaneol

Details

• Internal ID: 56ea5b50-6e13-458e-b0b2-478d60b8a9d4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (7R)-7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3-dihydroinden-4-one
• InChI: InChI=1S/C15H22O3/c1-9-11(5-6-16)15(4,18)12-8-14(2,3)7-10(12)13(9)17/h16,18H,5-8H2,1-4H3/t15-/m1/s1
• InChI Key: GHFRGNHGUDJTGJ-OAHLLOKOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8889	88.89%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8111	81.11%
OATP2B1 inhibitior	-	0.8432	84.32%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9703	97.03%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6670	66.70%
BSEP inhibitior	-	0.8123	81.23%
P-glycoprotein inhibitior	-	0.8924	89.24%
P-glycoprotein substrate	-	0.9105	91.05%
CYP3A4 substrate	+	0.5127	51.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8282	82.82%
CYP2C9 inhibition	-	0.8322	83.22%
CYP2C19 inhibition	-	0.9393	93.93%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.9025	90.25%
CYP2C8 inhibition	-	0.9804	98.04%
CYP inhibitory promiscuity	-	0.7945	79.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6127	61.27%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.8976	89.76%
Skin irritation	-	0.5152	51.52%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5869	58.69%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5037	50.37%
skin sensitisation	-	0.7203	72.03%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7928	79.28%
Acute Oral Toxicity (c)	III	0.7559	75.59%
Estrogen receptor binding	-	0.7069	70.69%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.4908	49.08%
Glucocorticoid receptor binding	+	0.5677	56.77%
Aromatase binding	-	0.6259	62.59%
PPAR gamma	-	0.6900	69.00%
Honey bee toxicity	-	0.9383	93.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9711	97.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.91%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	82.54%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129320414
• LOTUS: LTS0035834
• wikiData: Q105008494