Pyxidatol C

Details

• Internal ID: ee0382b9-2f66-4a75-9b04-b72f67e582ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1aS,4aS,5R,7aR,7bS)-7b-(hydroxymethyl)-3,3,5-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-ol
• InChI: InChI=1S/C15H26O2/c1-13(2)6-10-7-15(10,9-16)11-4-5-14(3,17)12(11)8-13/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1
• InChI Key: COJSYKXSLPADGO-OEMOEHNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6056	60.56%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5978	59.78%
OATP2B1 inhibitior	-	0.8449	84.49%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8792	87.92%
BSEP inhibitior	-	0.9398	93.98%
P-glycoprotein inhibitior	-	0.9561	95.61%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	+	0.5752	57.52%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.7555	75.55%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.6718	67.18%
CYP2C19 inhibition	-	0.8371	83.71%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.5474	54.74%
CYP2C8 inhibition	-	0.8286	82.86%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7093	70.93%
Eye corrosion	-	0.9527	95.27%
Eye irritation	+	0.7333	73.33%
Skin irritation	-	0.6858	68.58%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4663	46.63%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5432	54.32%
skin sensitisation	-	0.5284	52.84%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5985	59.85%
Acute Oral Toxicity (c)	III	0.7850	78.50%
Estrogen receptor binding	-	0.5815	58.15%
Androgen receptor binding	-	0.5233	52.33%
Thyroid receptor binding	-	0.5943	59.43%
Glucocorticoid receptor binding	-	0.6367	63.67%
Aromatase binding	-	0.6292	62.92%
PPAR gamma	-	0.8572	85.72%
Honey bee toxicity	-	0.9062	90.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.3863	38.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.23%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.11%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.86%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.60%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	85.61%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.69%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	82.56%	97.79%
CHEMBL259	P32245	Melanocortin receptor 4	82.43%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.95%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.53%	89.05%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.94%	90.24%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102027220
• LOTUS: LTS0112749
• wikiData: Q75067485