Punctaporonin I

Details

• Internal ID: 82ead586-865e-4372-b353-732fde52e1dd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate
• InChI: InChI=1S/C17H26O5/c1-10-5-13(20)7-12(9-18)14-8-16(3,4)17(14,21)15(6-10)22-11(2)19/h5,7,13-15,18,20-21H,6,8-9H2,1-4H3/b10-5+,12-7-/t13-,14-,15+,17-/m1/s1
• InChI Key: JXNSIQJORMRVGC-KEPWLTFJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• [(1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-4,7-dienyl] acetate
• ((1S,2S,4E,6R,7E,9R)-1,6-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo(7.2.0)undeca-4,7-dienyl) acetate
• RefChem:177256
• CHEMBL3594372
• CHEBI:217533

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	-	0.5766	57.66%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8541	85.41%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.8984	89.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6640	66.40%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.7128	71.28%
CYP3A4 substrate	+	0.6125	61.25%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.6128	61.28%
CYP2C9 inhibition	-	0.7682	76.82%
CYP2C19 inhibition	-	0.8359	83.59%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.7870	78.70%
CYP2C8 inhibition	-	0.8727	87.27%
CYP inhibitory promiscuity	-	0.8642	86.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6013	60.13%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9402	94.02%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6557	65.57%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7225	72.25%
skin sensitisation	-	0.6941	69.41%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7364	73.64%
Acute Oral Toxicity (c)	III	0.6156	61.56%
Estrogen receptor binding	+	0.6839	68.39%
Androgen receptor binding	+	0.5554	55.54%
Thyroid receptor binding	-	0.5130	51.30%
Glucocorticoid receptor binding	+	0.8140	81.40%
Aromatase binding	-	0.6099	60.99%
PPAR gamma	-	0.5403	54.03%
Honey bee toxicity	-	0.7511	75.11%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9702	97.02%

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	97.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.19%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.45%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.30%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.82%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	81.06%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122182610
• LOTUS: LTS0004361
• wikiData: Q105136672