Oxytropiol G

Details

• Internal ID: 5306df51-3792-404b-96a0-ed5d62f9ebbe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,3S,3aS,4S,8aS)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,3,4-triol
• InChI: InChI=1S/C15H26O4/c1-9(2)10-4-5-15(19,8-16)13-11(6-10)14(3,18)7-12(13)17/h6,9,11-13,16-19H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15+/m0/s1
• InChI Key: BCWFJAOSMJLSEL-YYFQZIEXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9578	95.78%
Caco-2	-	0.6172	61.72%
Blood Brain Barrier	+	0.7135	71.35%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4779	47.79%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8908	89.08%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6217	62.17%
BSEP inhibitior	-	0.9049	90.49%
P-glycoprotein inhibitior	-	0.9290	92.90%
P-glycoprotein substrate	-	0.7346	73.46%
CYP3A4 substrate	+	0.5595	55.95%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.7610	76.10%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.6306	63.06%
CYP2C19 inhibition	-	0.8069	80.69%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.7857	78.57%
CYP2C8 inhibition	-	0.9098	90.98%
CYP inhibitory promiscuity	-	0.9389	93.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7152	71.52%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.5967	59.67%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6115	61.15%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5691	56.91%
skin sensitisation	-	0.7867	78.67%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7313	73.13%
Acute Oral Toxicity (c)	III	0.6088	60.88%
Estrogen receptor binding	-	0.5124	51.24%
Androgen receptor binding	-	0.6110	61.10%
Thyroid receptor binding	+	0.5741	57.41%
Glucocorticoid receptor binding	-	0.5912	59.12%
Aromatase binding	-	0.5179	51.79%
PPAR gamma	-	0.8577	85.77%
Honey bee toxicity	-	0.8751	87.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8580	85.80%

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	97.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.20%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.91%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	89.15%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.70%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.79%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	84.35%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.54%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682413
• LOTUS: LTS0170750
• wikiData: Q104923678