Oxytropiol A

Details

• Internal ID: 0c5f3d45-c1ad-4d93-a395-ed0032a4ae1c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: (1R,3S,3aS,4S,8aS)-3,4-dihydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-1,2,3,3a,5,8a-hexahydroazulen-6-one
• InChI: InChI=1S/C15H24O4/c1-8(2)10-5-11-9(3)4-12(17)14(11)15(19,7-16)6-13(10)18/h5,8-9,11-12,14,16-17,19H,4,6-7H2,1-3H3/t9-,11-,12+,14+,15-/m1/s1
• InChI Key: WSPHPVFQBHZBAZ-HTZLXXLYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 4
• 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	+	0.9596	95.96%
Caco-2	-	0.5592	55.92%
Blood Brain Barrier	+	0.6241	62.41%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6013	60.13%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8880	88.80%
P-glycoprotein inhibitior	-	0.9179	91.79%
P-glycoprotein substrate	-	0.7027	70.27%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.8670	86.70%
CYP2C9 inhibition	-	0.7424	74.24%
CYP2C19 inhibition	-	0.8254	82.54%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.7972	79.72%
CYP2C8 inhibition	-	0.9557	95.57%
CYP inhibitory promiscuity	-	0.9289	92.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6585	65.85%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9503	95.03%
Skin irritation	-	0.6803	68.03%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6099	60.99%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5087	50.87%
skin sensitisation	-	0.7764	77.64%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5590	55.90%
Acute Oral Toxicity (c)	III	0.5449	54.49%
Estrogen receptor binding	-	0.5871	58.71%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	+	0.6150	61.50%
Glucocorticoid receptor binding	+	0.5460	54.60%
Aromatase binding	-	0.6527	65.27%
PPAR gamma	-	0.9246	92.46%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8244	82.44%

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	95.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.66%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.23%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.20%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	86.63%	95.93%
CHEMBL299	P17252	Protein kinase C alpha	83.21%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.95%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.49%	85.14%
CHEMBL4208	P20618	Proteasome component C5	81.75%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.32%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682407
• LOTUS: LTS0227487
• wikiData: Q105312011