Prugosene A2

Details

• Internal ID: de4dd50f-2b18-4743-8079-ce2f297ec025
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2R,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
• InChI: InChI=1S/C28H36O5/c1-18(23-27(6,31)17-19(2)21(4)32-23)15-13-11-9-8-10-12-14-16-26(5)24-20(3)22(29)28(26,7)25(30)33-24/h8-17,20-21,23-24,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20?,21-,23-,24+,26-,27-,28?/m1/s1
• InChI Key: CVXQCMWFBBVLLA-KUHVOWOZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₅
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25627424 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9575	95.75%
Caco-2	-	0.6663	66.63%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7723	77.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8633	86.33%
P-glycoprotein inhibitior	+	0.7242	72.42%
P-glycoprotein substrate	-	0.6713	67.13%
CYP3A4 substrate	+	0.6295	62.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.7480	74.80%
CYP2C9 inhibition	-	0.9285	92.85%
CYP2C19 inhibition	-	0.9001	90.01%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.9017	90.17%
CYP2C8 inhibition	-	0.7606	76.06%
CYP inhibitory promiscuity	-	0.8484	84.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.5779	57.79%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.9408	94.08%
Skin irritation	-	0.5135	51.35%
Skin corrosion	-	0.8942	89.42%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7088	70.88%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6536	65.36%
skin sensitisation	-	0.7321	73.21%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7705	77.05%
Acute Oral Toxicity (c)	III	0.4876	48.76%
Estrogen receptor binding	+	0.7689	76.89%
Androgen receptor binding	+	0.6502	65.02%
Thyroid receptor binding	+	0.7086	70.86%
Glucocorticoid receptor binding	-	0.4652	46.52%
Aromatase binding	+	0.6867	68.67%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.8124	81.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8924	89.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.16%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	91.71%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	87.31%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.85%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.70%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.67%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.25%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.09%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.32%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.63%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.05%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583845
• LOTUS: LTS0266019
• wikiData: Q75068140