Illudin I2

Details

• Internal ID: 9fbfa4d8-75d0-4cf5-9ba7-151cdfd40905
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (2R,5S,7S)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one
• SMILES (Canonical): CC1C(=O)C2=C(CC(C2)(C)CO)C(C13CC3)(C)O
• SMILES (Isomeric): C[C@@H]1C(=O)C2=C(C[C@@](C2)(C)CO)[C@@](C13CC3)(C)O
• InChI: InChI=1S/C15H22O3/c1-9-12(17)10-6-13(2,8-16)7-11(10)14(3,18)15(9)4-5-15/h9,16,18H,4-8H2,1-3H3/t9-,13+,14-/m1/s1
• InChI Key: YGFFPRMOBZCYOE-BIGNPOOSSA-N
• Popularity: 1 reference 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: 0.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8680	86.80%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7349	73.49%
OATP2B1 inhibitior	-	0.8454	84.54%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5657	56.57%
BSEP inhibitior	-	0.6722	67.22%
P-glycoprotein inhibitior	-	0.9317	93.17%
P-glycoprotein substrate	-	0.8953	89.53%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.7052	70.52%
CYP2C9 inhibition	-	0.6907	69.07%
CYP2C19 inhibition	-	0.8226	82.26%
CYP2D6 inhibition	-	0.8915	89.15%
CYP1A2 inhibition	-	0.6888	68.88%
CYP2C8 inhibition	-	0.9509	95.09%
CYP inhibitory promiscuity	-	0.6546	65.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.7007	70.07%
Skin irritation	-	0.6201	62.01%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7173	71.73%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.7320	73.20%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5843	58.43%
Acute Oral Toxicity (c)	III	0.6337	63.37%
Estrogen receptor binding	-	0.7545	75.45%
Androgen receptor binding	-	0.5445	54.45%
Thyroid receptor binding	-	0.5084	50.84%
Glucocorticoid receptor binding	-	0.5262	52.62%
Aromatase binding	-	0.5603	56.03%
PPAR gamma	-	0.7765	77.65%
Honey bee toxicity	-	0.9366	93.66%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9903	99.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.60%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.34%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.14%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	82.64%	98.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.47%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587093
• LOTUS: LTS0184856
• wikiData: Q77521364