Illudin F

Details

• Internal ID: 4f7e05d1-3a5b-4656-8936-bedb09af8fdb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,3R,5S)-1,3,5-trihydroxy-2,2,5-trimethyl-7-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
• SMILES (Canonical): CC1(C(C2=C(C1O)C(=O)C(C3(C2=C)CC3)(C)O)O)C
• SMILES (Isomeric): C[C@]1(C(=O)C2=C([C@@H](C([C@H]2O)(C)C)O)C(=C)C13CC3)O
• InChI: InChI=1S/C15H20O4/c1-7-8-9(11(17)13(2,3)10(8)16)12(18)14(4,19)15(7)5-6-15/h10-11,16-17,19H,1,5-6H2,2-4H3/t10-,11-,14+/m0/s1
• InChI Key: JOWPMOZFULLYTJ-COPLHBTASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.5473	54.73%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6798	67.98%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9119	91.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.8699	86.99%
P-glycoprotein inhibitior	-	0.9096	90.96%
P-glycoprotein substrate	-	0.9110	91.10%
CYP3A4 substrate	+	0.5124	51.24%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8386	83.86%
CYP2C9 inhibition	-	0.6682	66.82%
CYP2C19 inhibition	-	0.7364	73.64%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.6279	62.79%
CYP2C8 inhibition	-	0.9636	96.36%
CYP inhibitory promiscuity	-	0.6227	62.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6206	62.06%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.7007	70.07%
Skin irritation	-	0.5145	51.45%
Skin corrosion	-	0.8915	89.15%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7567	75.67%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6544	65.44%
skin sensitisation	-	0.6022	60.22%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7510	75.10%
Acute Oral Toxicity (c)	III	0.4727	47.27%
Estrogen receptor binding	+	0.5373	53.73%
Androgen receptor binding	+	0.6004	60.04%
Thyroid receptor binding	+	0.6481	64.81%
Glucocorticoid receptor binding	+	0.6750	67.50%
Aromatase binding	-	0.7357	73.57%
PPAR gamma	-	0.5529	55.29%
Honey bee toxicity	-	0.8391	83.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9759	97.59%

Targets

Proven Targets:

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	89.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.67%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	87.50%	83.82%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.08%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	85.06%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.63%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.57%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.71%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.88%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.56%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588391
• LOTUS: LTS0134324
• wikiData: Q105132563