Illudin H

Details

• Internal ID: 8b54a956-d2ba-45df-a951-285e2d93ef97
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,3R,5S,7R)-1,3,5,7-tetrahydroxy-2,2,5,7-tetramethylspiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
• InChI: InChI=1S/C15H22O5/c1-12(2)9(16)7-8(11(12)18)13(3,19)15(5-6-15)14(4,20)10(7)17/h9,11,16,18-20H,5-6H2,1-4H3/t9-,11-,13+,14+/m0/s1
• InChI Key: MVHBMSFOLKLQJQ-BNQQVVLKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.5252	52.52%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7166	71.66%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.8911	89.11%
P-glycoprotein inhibitior	-	0.8957	89.57%
P-glycoprotein substrate	-	0.9329	93.29%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8694	86.94%
CYP2C9 inhibition	-	0.6517	65.17%
CYP2C19 inhibition	-	0.7505	75.05%
CYP2D6 inhibition	-	0.8611	86.11%
CYP1A2 inhibition	-	0.6073	60.73%
CYP2C8 inhibition	-	0.9730	97.30%
CYP inhibitory promiscuity	-	0.5818	58.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5907	59.07%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.7459	74.59%
Skin irritation	+	0.5069	50.69%
Skin corrosion	-	0.8976	89.76%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7400	74.00%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6044	60.44%
skin sensitisation	-	0.6051	60.51%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6556	65.56%
Acute Oral Toxicity (c)	III	0.4661	46.61%
Estrogen receptor binding	+	0.6027	60.27%
Androgen receptor binding	-	0.4858	48.58%
Thyroid receptor binding	+	0.6644	66.44%
Glucocorticoid receptor binding	+	0.5834	58.34%
Aromatase binding	-	0.5629	56.29%
PPAR gamma	-	0.5514	55.14%
Honey bee toxicity	-	0.8771	87.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9506	95.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	91.47%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	89.94%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.09%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.92%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.05%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.94%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583384
• LOTUS: LTS0253960
• wikiData: Q75059804