Illudolone B

Details

• Internal ID: eb1c12c9-edb7-48da-b6a5-902fe3912d0b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H20O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12,16H,6-8H2,1-3H3/t9-,12+,15+/m1/s1
• InChI Key: ZGTZSGIXXBGDHD-LYSGOOTNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta[e]inden-4-one
• (4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-4a,5,7,7a-tetrahydrocyclobuta(e)inden-4-one
• RefChem:147891
• CHEBI:222645

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7656	76.56%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5830	58.30%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.9051	90.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7567	75.67%
BSEP inhibitior	-	0.7335	73.35%
P-glycoprotein inhibitior	-	0.9604	96.04%
P-glycoprotein substrate	-	0.8828	88.28%
CYP3A4 substrate	+	0.5521	55.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8957	89.57%
CYP3A4 inhibition	-	0.8848	88.48%
CYP2C9 inhibition	-	0.8266	82.66%
CYP2C19 inhibition	-	0.7762	77.62%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.6775	67.75%
CYP2C8 inhibition	-	0.8571	85.71%
CYP inhibitory promiscuity	-	0.7869	78.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.5294	52.94%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.8932	89.32%
Skin irritation	-	0.5813	58.13%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.5828	58.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6587	65.87%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5313	53.13%
skin sensitisation	-	0.5443	54.43%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6744	67.44%
Estrogen receptor binding	-	0.8009	80.09%
Androgen receptor binding	-	0.5884	58.84%
Thyroid receptor binding	-	0.5873	58.73%
Glucocorticoid receptor binding	-	0.6361	63.61%
Aromatase binding	-	0.7472	74.72%
PPAR gamma	-	0.5137	51.37%
Honey bee toxicity	-	0.9566	95.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9861	98.61%

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	95.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.10%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.55%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.95%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	84.85%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.08%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	81.82%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71473389
• LOTUS: LTS0166655
• wikiData: Q105375433