Oxytropiol E

Details

• Internal ID: c850feda-02a4-4b7a-bf63-2f97a3e47901
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1R,3S,3aR,8aS)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,8a-tetrahydro-1H-azulen-6-one
• SMILES (Canonical): CC1CC(C2C1C=C(C(=O)C=C2CO)C(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2[C@@H]1C=C(C(=O)C=C2CO)C(C)C)O
• InChI: InChI=1S/C15H22O3/c1-8(2)11-6-12-9(3)4-14(18)15(12)10(7-16)5-13(11)17/h5-6,8-9,12,14-16,18H,4,7H2,1-3H3/t9-,12-,14+,15+/m1/s1
• InChI Key: JMIVMPNXCOQVLE-GXTAWKLYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6121	61.21%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6387	63.87%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9534	95.34%
P-glycoprotein inhibitior	-	0.9245	92.45%
P-glycoprotein substrate	-	0.6127	61.27%
CYP3A4 substrate	-	0.5080	50.80%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.8298	82.98%
CYP2C9 inhibition	-	0.8215	82.15%
CYP2C19 inhibition	-	0.8113	81.13%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.7273	72.73%
CYP2C8 inhibition	-	0.9778	97.78%
CYP inhibitory promiscuity	-	0.7952	79.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9017	90.17%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.9620	96.20%
Skin irritation	-	0.7073	70.73%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5591	55.91%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5744	57.44%
skin sensitisation	-	0.5981	59.81%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7786	77.86%
Acute Oral Toxicity (c)	III	0.6085	60.85%
Estrogen receptor binding	-	0.7256	72.56%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5723	57.23%
Aromatase binding	-	0.8295	82.95%
PPAR gamma	-	0.9393	93.93%
Honey bee toxicity	-	0.9144	91.44%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8275	82.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	94.88%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.37%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.35%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.48%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.10%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682411
• LOTUS: LTS0207490
• wikiData: Q105131455