illudin D

Details

• Internal ID: 044c9fa6-904a-4ec6-97b4-1ea0553e8998
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (5S,7R)-7-hydroxy-2,2,5,7-tetramethylspiro[3,5-dihydro-1H-indene-6,1'-cyclopropane]-4-one
• SMILES (Canonical): CC1C(=O)C2=C(CC(C2)(C)C)C(C13CC3)(C)O
• SMILES (Isomeric): C[C@@H]1C(=O)C2=C(CC(C2)(C)C)[C@](C13CC3)(C)O
• InChI: InChI=1S/C15H22O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4,17)15(9)5-6-15/h9,17H,5-8H2,1-4H3/t9-,14+/m1/s1
• InChI Key: DNFFXGIQBVWGGT-OTYXRUKQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8785	87.85%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7136	71.36%
OATP2B1 inhibitior	-	0.8418	84.18%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8451	84.51%
P-glycoprotein inhibitior	-	0.9359	93.59%
P-glycoprotein substrate	-	0.9335	93.35%
CYP3A4 substrate	+	0.5442	54.42%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.7975	79.75%
CYP2C9 inhibition	-	0.7059	70.59%
CYP2C19 inhibition	-	0.6306	63.06%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.6356	63.56%
CYP2C8 inhibition	-	0.9766	97.66%
CYP inhibitory promiscuity	-	0.7182	71.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5240	52.40%
Eye corrosion	-	0.9833	98.33%
Eye irritation	+	0.5246	52.46%
Skin irritation	+	0.6187	61.87%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6254	62.54%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	+	0.6238	62.38%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5857	58.57%
Acute Oral Toxicity (c)	III	0.6375	63.75%
Estrogen receptor binding	-	0.8572	85.72%
Androgen receptor binding	-	0.5805	58.05%
Thyroid receptor binding	-	0.5348	53.48%
Glucocorticoid receptor binding	-	0.7443	74.43%
Aromatase binding	-	0.6637	66.37%
PPAR gamma	-	0.7466	74.66%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	96.12%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.85%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.09%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	82.57%	90.17%
CHEMBL1871	P10275	Androgen Receptor	82.12%	96.43%
CHEMBL2581	P07339	Cathepsin D	81.24%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.55%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15694473
• LOTUS: LTS0194257
• wikiData: Q104398612