Russujaponol F

Details

• Internal ID: 487c8db6-4c69-4251-9634-7f74fd0589b6
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-1,3-dihydroinden-5-yl]ethanol
• SMILES (Canonical): CC1=CC2=C(CC(C2)(C)CO)C(=C1CCO)C
• SMILES (Isomeric): CC1=CC2=C(C[C@@](C2)(C)CO)C(=C1CCO)C
• InChI: InChI=1S/C15H22O2/c1-10-6-12-7-15(3,9-17)8-14(12)11(2)13(10)4-5-16/h6,16-17H,4-5,7-9H2,1-3H3/t15-/m0/s1
• InChI Key: NEZGFHNMFLQZSV-HNNXBMFYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9492	94.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5799	57.99%
OATP2B1 inhibitior	-	0.8474	84.74%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7209	72.09%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.7725	77.25%
CYP3A4 substrate	-	0.5334	53.34%
CYP2C9 substrate	-	0.6220	62.20%
CYP2D6 substrate	+	0.3781	37.81%
CYP3A4 inhibition	-	0.7311	73.11%
CYP2C9 inhibition	-	0.8817	88.17%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.5632	56.32%
CYP2C8 inhibition	-	0.7947	79.47%
CYP inhibitory promiscuity	-	0.8899	88.99%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6159	61.59%
Eye corrosion	-	0.9641	96.41%
Eye irritation	+	0.8685	86.85%
Skin irritation	-	0.8032	80.32%
Skin corrosion	-	0.9804	98.04%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4856	48.56%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5538	55.38%
skin sensitisation	-	0.6107	61.07%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6836	68.36%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6938	69.38%
Acute Oral Toxicity (c)	III	0.7408	74.08%
Estrogen receptor binding	-	0.7424	74.24%
Androgen receptor binding	+	0.5329	53.29%
Thyroid receptor binding	-	0.5109	51.09%
Glucocorticoid receptor binding	-	0.5460	54.60%
Aromatase binding	-	0.7948	79.48%
PPAR gamma	-	0.5338	53.38%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9428	94.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.26%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.64%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.26%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.96%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101416477
• LOTUS: LTS0024385
• wikiData: Q77373351