Russujaponol I

Details

• Internal ID: 947e964f-09b8-4ddb-820e-d1d55121e587
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: (2R)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-7-(methoxymethyl)-2,5-dimethyl-1,3-dihydroinden-4-ol
• SMILES (Canonical): CC1=C(C(=C2CC(CC2=C1O)(C)CO)COC)CCO
• SMILES (Isomeric): CC1=C(C(=C2C[C@@](CC2=C1O)(C)CO)COC)CCO
• InChI: InChI=1S/C16H24O4/c1-10-11(4-5-17)14(8-20-3)12-6-16(2,9-18)7-13(12)15(10)19/h17-19H,4-9H2,1-3H3/t16-/m1/s1
• InChI Key: HSQLSPLZQFYXTI-MRXNPFEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• (2R)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-7-(methoxymethyl)-2,5-dimethyl-1,3-dihydroinden-4-ol
• RefChem:180342
• Rubetaujaponol I
• CHEBI:220464

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.8729	87.29%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6999	69.99%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8184	81.84%
OATP1B3 inhibitior	+	0.8284	82.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7060	70.60%
P-glycoprotein inhibitior	-	0.8932	89.32%
P-glycoprotein substrate	-	0.7640	76.40%
CYP3A4 substrate	+	0.5826	58.26%
CYP2C9 substrate	-	0.5932	59.32%
CYP2D6 substrate	+	0.3608	36.08%
CYP3A4 inhibition	-	0.6168	61.68%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	-	0.8213	82.13%
CYP2D6 inhibition	-	0.9560	95.60%
CYP1A2 inhibition	-	0.5371	53.71%
CYP2C8 inhibition	+	0.5355	53.55%
CYP inhibitory promiscuity	-	0.9230	92.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6719	67.19%
Eye corrosion	-	0.9914	99.14%
Eye irritation	+	0.8902	89.02%
Skin irritation	-	0.7178	71.78%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4382	43.82%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6288	62.88%
skin sensitisation	-	0.8474	84.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5329	53.29%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.6035	60.35%
Androgen receptor binding	+	0.5696	56.96%
Thyroid receptor binding	+	0.5490	54.90%
Glucocorticoid receptor binding	-	0.4719	47.19%
Aromatase binding	-	0.6103	61.03%
PPAR gamma	+	0.5315	53.15%
Honey bee toxicity	-	0.8668	86.68%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8952	89.52%

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	95.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.62%	92.68%
CHEMBL242	Q92731	Estrogen receptor beta	86.35%	98.35%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.22%	85.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL3820	P35557	Hexokinase type IV	84.12%	91.96%
CHEMBL2581	P07339	Cathepsin D	83.44%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.49%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.24%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.73%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.17%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.14%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25224571
• LOTUS: LTS0057586
• wikiData: Q105033209