Russujaponol L

Details

• Internal ID: 96f86dc4-7061-4c74-9b0d-5c0ed8721612
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: (2S)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-diol
• SMILES (Canonical): CC1=C(C(=C2CC(CC2=C1O)(C)CO)O)CCO
• SMILES (Isomeric): CC1=C(C(=C2C[C@@](CC2=C1O)(C)CO)O)CCO
• InChI: InChI=1S/C14H20O4/c1-8-9(3-4-15)13(18)11-6-14(2,7-16)5-10(11)12(8)17/h15-18H,3-7H2,1-2H3/t14-/m0/s1
• InChI Key: QORHODUQLGXNAB-AWEZNQCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.8500	85.00%
Blood Brain Barrier	-	0.5365	53.65%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7367	73.67%
OATP2B1 inhibitior	-	0.8441	84.41%
OATP1B1 inhibitior	+	0.8160	81.60%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8102	81.02%
BSEP inhibitior	-	0.7533	75.33%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.8529	85.29%
CYP3A4 substrate	-	0.5155	51.55%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	+	0.3802	38.02%
CYP3A4 inhibition	-	0.7053	70.53%
CYP2C9 inhibition	-	0.9001	90.01%
CYP2C19 inhibition	-	0.8884	88.84%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.5225	52.25%
CYP2C8 inhibition	-	0.7490	74.90%
CYP inhibitory promiscuity	-	0.8702	87.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.9919	99.19%
Eye irritation	+	0.9118	91.18%
Skin irritation	-	0.6557	65.57%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5110	51.10%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8352	83.52%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6043	60.43%
Acute Oral Toxicity (c)	III	0.7478	74.78%
Estrogen receptor binding	-	0.6100	61.00%
Androgen receptor binding	-	0.4879	48.79%
Thyroid receptor binding	-	0.5369	53.69%
Glucocorticoid receptor binding	+	0.5580	55.80%
Aromatase binding	-	0.7349	73.49%
PPAR gamma	-	0.5961	59.61%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9630	96.30%

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	93.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.19%	97.25%
CHEMBL240	Q12809	HERG	86.05%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.31%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.63%	90.24%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.99%	85.49%
CHEMBL2581	P07339	Cathepsin D	81.60%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25231273
• LOTUS: LTS0232257
• wikiData: Q105225075