Oblongolide S

Details

• Internal ID: 22749dc1-777c-4086-98d4-5379ce0a92d4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2R,4aR,6S,8aS)-2-hydroxy-2-(hydroxymethyl)-1,6-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C14H22O4/c1-9-3-4-11-10(7-9)5-6-14(18,8-15)13(11,2)12(16)17/h5-6,9-11,15,18H,3-4,7-8H2,1-2H3,(H,16,17)/t9-,10-,11-,13-,14-/m0/s1
• InChI Key: FZRGBRUALMSYII-GRLWGSQLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9042	90.42%
Caco-2	+	0.5886	58.86%
Blood Brain Barrier	-	0.5178	51.78%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7662	76.62%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.8569	85.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6761	67.61%
BSEP inhibitior	-	0.8978	89.78%
P-glycoprotein inhibitior	-	0.9677	96.77%
P-glycoprotein substrate	-	0.8216	82.16%
CYP3A4 substrate	+	0.5963	59.63%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.8339	83.39%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9194	91.94%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.8066	80.66%
CYP2C8 inhibition	-	0.7860	78.60%
CYP inhibitory promiscuity	-	0.9635	96.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7446	74.46%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.9394	93.94%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7162	71.62%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5499	54.99%
skin sensitisation	-	0.8580	85.80%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6601	66.01%
Acute Oral Toxicity (c)	III	0.7447	74.47%
Estrogen receptor binding	-	0.5410	54.10%
Androgen receptor binding	-	0.5780	57.80%
Thyroid receptor binding	+	0.6056	60.56%
Glucocorticoid receptor binding	-	0.6239	62.39%
Aromatase binding	+	0.5352	53.52%
PPAR gamma	-	0.6271	62.71%
Honey bee toxicity	-	0.9398	93.98%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9678	96.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.30%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	87.67%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.50%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.29%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.85%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.41%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44471974
• LOTUS: LTS0103741
• wikiData: Q27133901