Russulactarorufin

Details

• Internal ID: 574b199c-906a-4872-802e-555b384af216
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (5R,5aR,7R,8aS,9R)-5,9-dihydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-carboxylic acid
• SMILES (Canonical): CC1(CC2C(C1)C(CC3=C(C2O)COC3=O)(C)O)C(=O)O
• SMILES (Isomeric): C[C@]1(C[C@H]2[C@@H](C1)[C@](CC3=C([C@@H]2O)COC3=O)(C)O)C(=O)O
• InChI: InChI=1S/C15H20O6/c1-14(13(18)19)3-8-10(5-14)15(2,20)4-7-9(11(8)16)6-21-12(7)17/h8,10-11,16,20H,3-6H2,1-2H3,(H,18,19)/t8-,10+,11+,14+,15+/m0/s1
• InChI Key: GFPGDGFOFRPCIM-SAPLOEGBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.31 g/mol
• Exact Mass: 296.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	-	0.5209	52.09%
Blood Brain Barrier	+	0.5428	54.28%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7191	71.91%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8864	88.64%
BSEP inhibitior	-	0.8502	85.02%
P-glycoprotein inhibitior	-	0.9501	95.01%
P-glycoprotein substrate	-	0.7842	78.42%
CYP3A4 substrate	+	0.5612	56.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9111	91.11%
CYP3A4 inhibition	-	0.8460	84.60%
CYP2C9 inhibition	-	0.8237	82.37%
CYP2C19 inhibition	-	0.8977	89.77%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.7105	71.05%
CYP2C8 inhibition	-	0.9274	92.74%
CYP inhibitory promiscuity	-	0.9688	96.88%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5363	53.63%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9102	91.02%
Skin irritation	-	0.6106	61.06%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5222	52.22%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7664	76.64%
Acute Oral Toxicity (c)	III	0.3595	35.95%
Estrogen receptor binding	+	0.6090	60.90%
Androgen receptor binding	+	0.5437	54.37%
Thyroid receptor binding	-	0.4886	48.86%
Glucocorticoid receptor binding	+	0.7298	72.98%
Aromatase binding	-	0.7230	72.30%
PPAR gamma	-	0.5982	59.82%
Honey bee toxicity	-	0.8727	87.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9767	97.67%

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	94.77%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.59%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.45%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.70%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.56%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.97%	86.33%

Plants that contains it

• Reissantia indica

Cross-Links

• PubChem: 101713996
• NPASS: NPC53533
• LOTUS: LTS0053043
• wikiData: Q75059578