Russujaponol D

Details

• Internal ID: fe746c0f-fe4f-44ce-bee5-7fbe5d18c8a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (2aR,4aS,6S,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2a-ol
• InChI: InChI=1S/C15H24O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3)4-5-15(10,14)17/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11-,12+,13+,14-,15-/m1/s1
• InChI Key: UVODWOHUXRTKAR-GZBLMMOJSA-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: 1.70
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• 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	+	0.9959	99.59%
Caco-2	+	0.8926	89.26%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5508	55.08%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6635	66.35%
BSEP inhibitior	-	0.6953	69.53%
P-glycoprotein inhibitior	-	0.9649	96.49%
P-glycoprotein substrate	-	0.8391	83.91%
CYP3A4 substrate	+	0.5601	56.01%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7775	77.75%
CYP3A4 inhibition	-	0.5942	59.42%
CYP2C9 inhibition	-	0.8612	86.12%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.7901	79.01%
CYP2C8 inhibition	-	0.8304	83.04%
CYP inhibitory promiscuity	-	0.7550	75.50%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5812	58.12%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8879	88.79%
Skin irritation	-	0.5801	58.01%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5908	59.08%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6781	67.81%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7077	70.77%
Acute Oral Toxicity (c)	III	0.7995	79.95%
Estrogen receptor binding	-	0.6252	62.52%
Androgen receptor binding	-	0.4880	48.80%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5670	56.70%
Aromatase binding	-	0.5727	57.27%
PPAR gamma	-	0.8201	82.01%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9135	91.35%

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	96.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.43%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.94%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086521
• LOTUS: LTS0002037
• wikiData: Q77378266