Russulfoen

Details

• Internal ID: 9e42f026-2da6-4fb8-8bd3-4ee4099c04d7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,3R,4S,6S,8R,9S,10R)-9-hydroxy-6-(hydroxymethyl)-3,6-dimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-13-one
• SMILES (Canonical): CC1(CC2C(C1)C3(CC34C(C2O)COC4=O)C)CO
• SMILES (Isomeric): C[C@]1(C[C@@H]2[C@H](C1)[C@]3(C[C@@]34[C@@H]([C@H]2O)COC4=O)C)CO
• InChI: InChI=1S/C15H22O4/c1-13(7-16)3-8-9(4-13)14(2)6-15(14)10(11(8)17)5-19-12(15)18/h8-11,16-17H,3-7H2,1-2H3/t8-,9+,10-,11+,13-,14-,15+/m1/s1
• InChI Key: YPRMLDUOHPEJEW-DIOAHCKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 4
• 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	+	0.9518	95.18%
Caco-2	+	0.6965	69.65%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5284	52.84%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9301	93.01%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8567	85.67%
BSEP inhibitior	-	0.7474	74.74%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.8160	81.60%
CYP3A4 substrate	+	0.5658	56.58%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7798	77.98%
CYP3A4 inhibition	-	0.8059	80.59%
CYP2C9 inhibition	-	0.7780	77.80%
CYP2C19 inhibition	-	0.7543	75.43%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.7881	78.81%
CYP2C8 inhibition	-	0.8841	88.41%
CYP inhibitory promiscuity	-	0.8985	89.85%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9137	91.37%
Skin irritation	-	0.7879	78.79%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	+	0.5652	56.52%
Human Ether-a-go-go-Related Gene inhibition	-	0.7152	71.52%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8604	86.04%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6857	68.57%
Acute Oral Toxicity (c)	III	0.4422	44.22%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.6607	66.07%
Thyroid receptor binding	-	0.4932	49.32%
Glucocorticoid receptor binding	+	0.7046	70.46%
Aromatase binding	+	0.5800	58.00%
PPAR gamma	-	0.7074	70.74%
Honey bee toxicity	-	0.8578	85.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9509	95.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.33%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.64%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.02%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.64%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.20%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.45%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.36%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.80%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.07%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	81.81%	95.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.67%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49780984
• LOTUS: LTS0188375
• wikiData: Q105351795