Pulicaral

Details

• Internal ID: e832ae49-7295-47d8-b3d3-efb93f3c6145
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (9R)-4,4,9-trimethyl-6-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
• InChI: InChI=1S/C15H20O2/c1-10-4-7-15-12(17)5-6-14(10,15)11(9-16)8-13(15,2)3/h8-10H,4-7H2,1-3H3/t10-,14?,15?/m1/s1
• InChI Key: ZVIGMBOEDUKCMK-SFNBMPIDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Pulicaral
• DTXSID60923105
• 1,1,4-Trimethyl-7-oxo-5,6-dihydro-1H,4H-3a,6a-propanopentalene-3-carbaldehyde
• 1H,4H-3a,6a-Propanopentalene-3-carboxaldehyde, 5,6-dihydro-1,1,4-trimethyl-9-oxo-, (3aR-(3aalpha,4alpha,6aalpha))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8643	86.43%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5813	58.13%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8419	84.19%
P-glycoprotein inhibitior	-	0.9558	95.58%
P-glycoprotein substrate	-	0.9029	90.29%
CYP3A4 substrate	+	0.5520	55.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8463	84.63%
CYP3A4 inhibition	-	0.8969	89.69%
CYP2C9 inhibition	-	0.8447	84.47%
CYP2C19 inhibition	-	0.7156	71.56%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.8146	81.46%
CYP2C8 inhibition	-	0.8136	81.36%
CYP inhibitory promiscuity	-	0.9249	92.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5110	51.10%
Eye corrosion	-	0.9399	93.99%
Eye irritation	-	0.5326	53.26%
Skin irritation	+	0.6404	64.04%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6189	61.89%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6198	61.98%
skin sensitisation	+	0.8359	83.59%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5076	50.76%
Acute Oral Toxicity (c)	III	0.7306	73.06%
Estrogen receptor binding	-	0.8588	85.88%
Androgen receptor binding	+	0.6140	61.40%
Thyroid receptor binding	-	0.6892	68.92%
Glucocorticoid receptor binding	-	0.9096	90.96%
Aromatase binding	-	0.7708	77.08%
PPAR gamma	-	0.7073	70.73%
Honey bee toxicity	-	0.9294	92.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9540	95.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.19%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.13%	85.30%
CHEMBL2581	P07339	Cathepsin D	89.34%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.25%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.01%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.48%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.91%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.75%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.79%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.94%	91.11%

Plants that contains it

• Pulicaria arabica subsp. hispanica

Cross-Links

• PubChem: 189696
• LOTUS: LTS0261903
• wikiData: Q82897016