Oxytropiol F

Details

• Internal ID: eb8403b1-12ce-4a92-8607-fb1f78ab8b01
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1S,2R,3R,3aS,4S,8aR)-2,3,4-trihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one
• SMILES (Canonical): CC1C2C=C(C(=O)CC(C2C(C1O)O)(CO)O)C(C)C
• SMILES (Isomeric): C[C@H]1[C@H]2C=C(C(=O)C[C@]([C@@H]2[C@H]([C@@H]1O)O)(CO)O)C(C)C
• InChI: InChI=1S/C15H24O5/c1-7(2)9-4-10-8(3)13(18)14(19)12(10)15(20,6-16)5-11(9)17/h4,7-8,10,12-14,16,18-20H,5-6H2,1-3H3/t8-,10+,12-,13+,14+,15+/m0/s1
• InChI Key: JMZPBDMUFBEWDQ-AFTMHEMKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.13
• H-Bond Acceptor: 5
• 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	+	0.9486	94.86%
Caco-2	-	0.6500	65.00%
Blood Brain Barrier	+	0.5856	58.56%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5953	59.53%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9396	93.96%
P-glycoprotein inhibitior	-	0.9075	90.75%
P-glycoprotein substrate	-	0.8121	81.21%
CYP3A4 substrate	+	0.5257	52.57%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.8777	87.77%
CYP2C9 inhibition	-	0.7822	78.22%
CYP2C19 inhibition	-	0.8348	83.48%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.7661	76.61%
CYP2C8 inhibition	-	0.9707	97.07%
CYP inhibitory promiscuity	-	0.9012	90.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6533	65.33%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9582	95.82%
Skin irritation	-	0.6689	66.89%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5937	59.37%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7483	74.83%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.5704	57.04%
Estrogen receptor binding	-	0.7030	70.30%
Androgen receptor binding	-	0.7195	71.95%
Thyroid receptor binding	+	0.5863	58.63%
Glucocorticoid receptor binding	-	0.5492	54.92%
Aromatase binding	-	0.6622	66.22%
PPAR gamma	-	0.9037	90.37%
Honey bee toxicity	-	0.9267	92.67%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.4421	44.21%

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	95.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.78%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.68%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.18%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.71%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.86%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.00%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.81%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.23%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.12%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682412
• LOTUS: LTS0003092
• wikiData: Q105131777