Russujaponol C

Details

• Internal ID: 0842897c-d0ab-4f9c-80e9-3e02d8eb0ae1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (4S,4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
• InChI: InChI=1S/C15H24O2/c1-9-11-4-5-15(11,3)12-7-14(2,8-16)6-10(12)13(9)17/h10,12-13,16-17H,4-8H2,1-3H3/t10-,12+,13-,14+,15+/m1/s1
• InChI Key: MEVZCEUQLGKJKW-HUGQBSPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (4S,4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
• (4S,4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta(e)inden-4-ol
• RefChem:180336
• 913267-04-6
• Rubetaujaponol C
• CHEBI:203780

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.8023	80.23%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4689	46.89%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6593	65.93%
BSEP inhibitior	-	0.7846	78.46%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.8443	84.43%
CYP3A4 substrate	+	0.5762	57.62%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.5927	59.27%
CYP2C9 inhibition	-	0.7436	74.36%
CYP2C19 inhibition	-	0.7597	75.97%
CYP2D6 inhibition	-	0.8824	88.24%
CYP1A2 inhibition	-	0.6558	65.58%
CYP2C8 inhibition	-	0.7898	78.98%
CYP inhibitory promiscuity	-	0.5777	57.77%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9810	98.10%
Eye irritation	+	0.5344	53.44%
Skin irritation	-	0.6239	62.39%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7478	74.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4890	48.90%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.6695	66.95%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7221	72.21%
Acute Oral Toxicity (c)	III	0.6966	69.66%
Estrogen receptor binding	-	0.6932	69.32%
Androgen receptor binding	-	0.5219	52.19%
Thyroid receptor binding	+	0.5459	54.59%
Glucocorticoid receptor binding	-	0.5710	57.10%
Aromatase binding	-	0.6826	68.26%
PPAR gamma	-	0.8048	80.48%
Honey bee toxicity	-	0.8835	88.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9761	97.61%

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	97.04%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.25%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.12%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	83.20%	95.38%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.07%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.74%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.02%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.12%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086520
• LOTUS: LTS0111803
• wikiData: Q77380902