CID 101711462

Details

• Internal ID: 051f4e0c-01d7-4b86-9c65-2d99c656f02f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (4aR,6R,7aR,7bS)-7a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
• SMILES (Canonical): CC1=C2CCC2(C3(CC(CC3C1=O)(C)CO)O)C
• SMILES (Isomeric): CC1=C2CC[C@@]2([C@]3(C[C@](C[C@H]3C1=O)(C)CO)O)C
• InChI: InChI=1S/C15H22O3/c1-9-10-4-5-14(10,3)15(18)7-13(2,8-16)6-11(15)12(9)17/h11,16,18H,4-8H2,1-3H3/t11-,13+,14-,15+/m0/s1
• InChI Key: ZPIZSKXOKGRTNT-PMOUVXMZSA-N
• Popularity: 2 references 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: 0.90
• 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	+	0.9968	99.68%
Caco-2	+	0.8296	82.96%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7253	72.53%
OATP2B1 inhibitior	-	0.8429	84.29%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9692	96.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.7252	72.52%
BSEP inhibitior	-	0.5529	55.29%
P-glycoprotein inhibitior	-	0.9504	95.04%
P-glycoprotein substrate	-	0.8525	85.25%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9006	90.06%
CYP3A4 inhibition	-	0.7538	75.38%
CYP2C9 inhibition	-	0.8303	83.03%
CYP2C19 inhibition	-	0.8813	88.13%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8388	83.88%
CYP2C8 inhibition	-	0.9464	94.64%
CYP inhibitory promiscuity	-	0.8794	87.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5320	53.20%
Eye corrosion	-	0.9907	99.07%
Eye irritation	+	0.6127	61.27%
Skin irritation	+	0.5085	50.85%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6280	62.80%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5223	52.23%
skin sensitisation	-	0.8364	83.64%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7259	72.59%
Acute Oral Toxicity (c)	III	0.6809	68.09%
Estrogen receptor binding	-	0.6825	68.25%
Androgen receptor binding	+	0.7061	70.61%
Thyroid receptor binding	-	0.5344	53.44%
Glucocorticoid receptor binding	-	0.6081	60.81%
Aromatase binding	-	0.5809	58.09%
PPAR gamma	-	0.6023	60.23%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9558	95.58%

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	91.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.70%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.04%	97.25%
CHEMBL1871	P10275	Androgen Receptor	84.88%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	84.73%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.64%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.41%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.79%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101711462
• LOTUS: LTS0003519
• wikiData: Q104400376