Geranylpyrrol A

Details

• Internal ID: 2d852d29-88a3-45a6-a749-830aecf13833
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: methyl 3-acetamido-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylate
• InChI: InChI=1S/C18H26N2O3/c1-12(2)7-6-8-13(3)9-10-15-11-19-17(18(22)23-5)16(15)20-14(4)21/h7,9,11,19H,6,8,10H2,1-5H3,(H,20,21)/b13-9+
• InChI Key: OWZMKODIYAUWSL-UKTHLTGXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆N₂O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.19434270 g/mol
• Topological Polar Surface Area (TPSA): 71.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• CHEMBL4128458

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9119	91.19%
Caco-2	-	0.5186	51.86%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6872	68.72%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8803	88.03%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.7681	76.81%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7429	74.29%
P-glycoprotein inhibitior	-	0.6784	67.84%
P-glycoprotein substrate	-	0.7259	72.59%
CYP3A4 substrate	+	0.5636	56.36%
CYP2C9 substrate	+	0.5665	56.65%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	+	0.6594	65.94%
CYP2C9 inhibition	-	0.5809	58.09%
CYP2C19 inhibition	-	0.6178	61.78%
CYP2D6 inhibition	-	0.8860	88.60%
CYP1A2 inhibition	+	0.5118	51.18%
CYP2C8 inhibition	-	0.8073	80.73%
CYP inhibitory promiscuity	+	0.6626	66.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6387	63.87%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9423	94.23%
Skin irritation	-	0.7867	78.67%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8348	83.48%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8532	85.32%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4844	48.44%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	-	0.5260	52.60%
Androgen receptor binding	-	0.7793	77.93%
Thyroid receptor binding	+	0.6323	63.23%
Glucocorticoid receptor binding	-	0.4858	48.58%
Aromatase binding	-	0.5551	55.51%
PPAR gamma	+	0.5227	52.27%
Honey bee toxicity	-	0.8742	87.42%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	96.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.20%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.77%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.87%	85.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.99%	85.30%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.65%	94.33%
CHEMBL4208	P20618	Proteasome component C5	85.81%	90.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.57%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.51%	97.21%
CHEMBL255	P29275	Adenosine A2b receptor	85.19%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	82.70%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.27%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.52%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132489993
• LOTUS: LTS0054775
• wikiData: Q105202430