CID 101711463

Details

• Internal ID: cdf29e8c-ea1d-45fe-b619-d5f54ed46bd6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (2S,4aR,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H22O4/c1-8-11-10(17)5-14(11,3)15(19)6-13(2,7-16)4-9(15)12(8)18/h9-10,16-17,19H,4-7H2,1-3H3/t9-,10-,13+,14-,15+/m0/s1
• InChI Key: VIDYDIXHTSOELN-MHCWDXNASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.80
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.6616	66.16%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7173	71.73%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7909	79.09%
BSEP inhibitior	-	0.7024	70.24%
P-glycoprotein inhibitior	-	0.9562	95.62%
P-glycoprotein substrate	-	0.7705	77.05%
CYP3A4 substrate	+	0.5619	56.19%
CYP2C9 substrate	-	0.8321	83.21%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.7098	70.98%
CYP2C9 inhibition	-	0.8914	89.14%
CYP2C19 inhibition	-	0.8900	89.00%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8588	85.88%
CYP2C8 inhibition	-	0.9479	94.79%
CYP inhibitory promiscuity	-	0.9010	90.10%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5901	59.01%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.6887	68.87%
Skin irritation	-	0.5431	54.31%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6889	68.89%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5309	53.09%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7319	73.19%
Acute Oral Toxicity (c)	III	0.6136	61.36%
Estrogen receptor binding	-	0.6387	63.87%
Androgen receptor binding	+	0.6620	66.20%
Thyroid receptor binding	+	0.5781	57.81%
Glucocorticoid receptor binding	+	0.5653	56.53%
Aromatase binding	-	0.5157	51.57%
PPAR gamma	-	0.5767	57.67%
Honey bee toxicity	-	0.9254	92.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9760	97.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.32%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.55%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.61%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101711463
• LOTUS: LTS0155156
• wikiData: Q105286774